Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/tmp/webmo-5066/154582/Gau-19848.inp" -scrdir="/tmp/webmo-5066/154582/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19849. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Jun-2013 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ------------- C9H12O2N para ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 N 5 B9 4 A8 3 D7 0 O 10 B10 5 A9 4 D8 0 O 10 B11 5 A10 4 D9 0 H 5 B12 4 A11 3 D10 0 H 4 B13 5 A12 6 D11 0 H 3 B14 4 A13 5 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 H 16 B18 1 A17 2 D16 0 C 1 B19 2 A18 3 D17 0 H 20 B20 1 A19 2 D18 0 H 20 B21 1 A20 2 D19 0 H 20 B22 1 A21 2 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.5235 B2 1.40056 B3 1.3965 B4 1.39475 B5 1.39673 B6 1.4033 B7 1.08754 B8 1.0872 B9 1.52 B10 1.48 B11 1.258 B12 1.09 B13 1.08714 B14 1.08815 B15 1.54043 B16 1.09653 B17 1.09664 B18 1.09543 B19 1.54043 B20 1.09543 B21 1.09664 B22 1.09653 B23 1.09871 A1 120.61295 A2 121.23434 A3 120.08266 A4 119.39681 A5 117.99463 A6 119.73552 A7 120.04214 A8 109.47122 A9 120. A10 120. A11 109.47122 A12 120.15618 A13 119.54332 A14 111.89516 A15 111.28274 A16 110.64761 A17 111.21033 A18 111.89516 A19 111.21033 A20 110.64761 A21 111.28274 A22 107.03973 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 120. D8 18.60088 D9 -161.39912 D10 -120. D11 180. D12 180. D13 117.35275 D14 63.80457 D15 -176.56157 D16 -56.28845 D17 -117.35275 D18 56.28845 D19 176.56157 D20 -63.80457 D21 0. 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5235 estimate D2E/DX2 ! ! R2 R(1,16) 1.5404 estimate D2E/DX2 ! ! R3 R(1,20) 1.5404 estimate D2E/DX2 ! ! R4 R(1,24) 1.0987 estimate D2E/DX2 ! ! R5 R(2,3) 1.4006 estimate D2E/DX2 ! ! R6 R(2,7) 1.4033 estimate D2E/DX2 ! ! R7 R(3,4) 1.3965 estimate D2E/DX2 ! ! R8 R(3,15) 1.0882 estimate D2E/DX2 ! ! R9 R(4,5) 1.3947 estimate D2E/DX2 ! ! R10 R(4,14) 1.0871 estimate D2E/DX2 ! ! R11 R(5,6) 1.3967 estimate D2E/DX2 ! ! R12 R(5,10) 1.52 estimate D2E/DX2 ! ! R13 R(5,13) 1.09 estimate D2E/DX2 ! ! R14 R(6,7) 1.3946 estimate D2E/DX2 ! ! R15 R(6,9) 1.0872 estimate D2E/DX2 ! ! R16 R(7,8) 1.0875 estimate D2E/DX2 ! ! R17 R(10,11) 1.48 estimate D2E/DX2 ! ! R18 R(10,12) 1.258 estimate D2E/DX2 ! ! R19 R(16,17) 1.0965 estimate D2E/DX2 ! ! R20 R(16,18) 1.0966 estimate D2E/DX2 ! ! R21 R(16,19) 1.0954 estimate D2E/DX2 ! ! R22 R(20,21) 1.0954 estimate D2E/DX2 ! ! R23 R(20,22) 1.0966 estimate D2E/DX2 ! ! R24 R(20,23) 1.0965 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.8952 estimate D2E/DX2 ! ! A2 A(2,1,20) 111.8952 estimate D2E/DX2 ! ! A3 A(2,1,24) 107.0397 estimate D2E/DX2 ! ! A4 A(16,1,20) 111.0002 estimate D2E/DX2 ! ! A5 A(16,1,24) 107.3576 estimate D2E/DX2 ! ! A6 A(20,1,24) 107.3576 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.6129 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.3924 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.9946 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.2343 estimate D2E/DX2 ! ! A11 A(2,3,15) 119.2223 estimate D2E/DX2 ! ! A12 A(4,3,15) 119.5433 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0827 estimate D2E/DX2 ! ! A14 A(3,4,14) 119.7612 estimate D2E/DX2 ! ! A15 A(5,4,14) 120.1562 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.3968 estimate D2E/DX2 ! ! A17 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.4712 estimate D2E/DX2 ! ! A19 A(6,5,10) 104.3053 estimate D2E/DX2 ! ! A20 A(6,5,13) 104.3053 estimate D2E/DX2 ! ! A21 A(10,5,13) 109.4712 estimate D2E/DX2 ! ! A22 A(5,6,7) 120.2413 estimate D2E/DX2 ! ! A23 A(5,6,9) 120.0421 estimate D2E/DX2 ! ! A24 A(7,6,9) 119.7165 estimate D2E/DX2 ! ! A25 A(2,7,6) 121.0502 estimate D2E/DX2 ! ! A26 A(2,7,8) 119.7355 estimate D2E/DX2 ! ! A27 A(6,7,8) 119.2142 estimate D2E/DX2 ! ! A28 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A29 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A30 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A31 A(1,16,17) 111.2827 estimate D2E/DX2 ! ! A32 A(1,16,18) 110.6476 estimate D2E/DX2 ! ! A33 A(1,16,19) 111.2103 estimate D2E/DX2 ! ! A34 A(17,16,18) 107.6469 estimate D2E/DX2 ! ! A35 A(17,16,19) 107.7125 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.1924 estimate D2E/DX2 ! ! A37 A(1,20,21) 111.2103 estimate D2E/DX2 ! ! A38 A(1,20,22) 110.6476 estimate D2E/DX2 ! ! A39 A(1,20,23) 111.2827 estimate D2E/DX2 ! ! A40 A(21,20,22) 108.1924 estimate D2E/DX2 ! ! A41 A(21,20,23) 107.7125 estimate D2E/DX2 ! ! A42 A(22,20,23) 107.6469 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 117.3528 estimate D2E/DX2 ! ! D2 D(16,1,2,7) -62.6472 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -117.3528 estimate D2E/DX2 ! ! D4 D(20,1,2,7) 62.6472 estimate D2E/DX2 ! ! D5 D(24,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(24,1,2,7) 180.0 estimate D2E/DX2 ! ! D7 D(2,1,16,17) 63.8046 estimate D2E/DX2 ! ! D8 D(2,1,16,18) -176.5616 estimate D2E/DX2 ! ! D9 D(2,1,16,19) -56.2885 estimate D2E/DX2 ! ! D10 D(20,1,16,17) -61.9821 estimate D2E/DX2 ! ! D11 D(20,1,16,18) 57.6517 estimate D2E/DX2 ! ! D12 D(20,1,16,19) 177.9249 estimate D2E/DX2 ! ! D13 D(24,1,16,17) -179.0337 estimate D2E/DX2 ! ! D14 D(24,1,16,18) -59.3998 estimate D2E/DX2 ! ! D15 D(24,1,16,19) 60.8733 estimate D2E/DX2 ! ! D16 D(2,1,20,21) 56.2885 estimate D2E/DX2 ! ! D17 D(2,1,20,22) 176.5616 estimate D2E/DX2 ! ! D18 D(2,1,20,23) -63.8046 estimate D2E/DX2 ! ! D19 D(16,1,20,21) -177.9249 estimate D2E/DX2 ! ! D20 D(16,1,20,22) -57.6517 estimate D2E/DX2 ! ! D21 D(16,1,20,23) 61.9821 estimate D2E/DX2 ! ! D22 D(24,1,20,21) -60.8733 estimate D2E/DX2 ! ! D23 D(24,1,20,22) 59.3998 estimate D2E/DX2 ! ! D24 D(24,1,20,23) 179.0337 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D26 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D27 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D28 D(7,2,3,15) 180.0 estimate D2E/DX2 ! ! D29 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D30 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D31 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D32 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D33 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D34 D(2,3,4,14) 180.0 estimate D2E/DX2 ! ! D35 D(15,3,4,5) 180.0 estimate D2E/DX2 ! ! D36 D(15,3,4,14) 0.0 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D38 D(3,4,5,10) 120.0 estimate D2E/DX2 ! ! D39 D(3,4,5,13) -120.0 estimate D2E/DX2 ! ! D40 D(14,4,5,6) 180.0 estimate D2E/DX2 ! ! D41 D(14,4,5,10) -60.0 estimate D2E/DX2 ! ! D42 D(14,4,5,13) 60.0 estimate D2E/DX2 ! ! D43 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D44 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D45 D(10,5,6,7) -122.5818 estimate D2E/DX2 ! ! D46 D(10,5,6,9) 57.4182 estimate D2E/DX2 ! ! D47 D(13,5,6,7) 122.5818 estimate D2E/DX2 ! ! D48 D(13,5,6,9) -57.4182 estimate D2E/DX2 ! ! D49 D(4,5,10,11) 18.6009 estimate D2E/DX2 ! ! D50 D(4,5,10,12) -161.3991 estimate D2E/DX2 ! ! D51 D(6,5,10,11) 147.4627 estimate D2E/DX2 ! ! D52 D(6,5,10,12) -32.5373 estimate D2E/DX2 ! ! D53 D(13,5,10,11) -101.3991 estimate D2E/DX2 ! ! D54 D(13,5,10,12) 78.6009 estimate D2E/DX2 ! ! D55 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D56 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D57 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D58 D(9,6,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 134 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.523498 3 6 0 1.205360 0.000000 2.236714 4 6 0 1.220506 0.000000 3.633133 5 6 0 0.021278 0.000000 4.345297 6 6 0 -1.189556 0.000000 3.649061 7 6 0 -1.197885 0.000000 2.254473 8 1 0 -2.150247 0.000000 1.729347 9 1 0 -2.130542 0.000000 4.193626 10 7 0 -0.048497 -1.241075 5.220091 11 8 0 1.186436 -1.991538 5.539694 12 8 0 -1.155938 -1.630334 5.672436 13 1 0 -0.028758 0.889981 4.972617 14 1 0 2.170049 0.000000 4.162506 15 1 0 2.146158 0.000000 1.689932 16 6 0 -0.656723 -1.269509 -0.574440 17 1 0 -1.717989 -1.325665 -0.304361 18 1 0 -0.591403 -1.277193 -1.669111 19 1 0 -0.168280 -2.174171 -0.196324 20 6 0 -0.656723 1.269509 -0.574440 21 1 0 -0.168280 2.174171 -0.196324 22 1 0 -0.591403 1.277193 -1.669111 23 1 0 -1.717989 1.325665 -0.304361 24 1 0 1.050475 0.000000 -0.321959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523498 0.000000 3 C 2.540824 1.400561 0.000000 4 C 3.832661 2.437251 1.396501 0.000000 5 C 4.345349 2.821879 2.418300 1.394749 0.000000 6 C 3.838058 2.435788 2.780351 2.410115 1.396733 7 C 2.552955 1.403301 2.403311 2.783760 2.420311 8 H 2.759384 2.160078 3.393747 3.871224 3.399811 9 H 4.703797 3.415961 3.867525 3.397598 2.157158 10 N 5.365815 3.899669 3.465972 2.380981 1.520000 11 O 6.005170 4.637206 3.856975 2.757237 2.598153 12 O 6.014209 4.605200 4.476372 3.530472 2.409382 13 H 5.051714 3.562206 3.130540 2.036405 1.090000 14 H 4.694206 3.416647 2.153903 1.087138 2.156533 15 H 2.731642 2.152602 1.088150 2.152408 3.400894 16 C 1.540429 2.538560 3.602999 4.779050 5.125930 17 H 2.191235 2.837242 4.093949 5.088811 5.138264 18 H 2.183326 3.489088 4.484981 5.747002 6.178973 19 H 2.189493 2.777252 3.540280 4.617411 5.038777 20 C 1.540429 2.538560 3.602999 4.779050 5.125930 21 H 2.189493 2.777252 3.540280 4.617411 5.038777 22 H 2.183326 3.489088 4.484981 5.747002 6.178973 23 H 2.191235 2.837242 4.093949 5.088811 5.138264 24 H 1.098707 2.123491 2.563357 3.958745 4.779386 6 7 8 9 10 6 C 0.000000 7 C 1.394613 0.000000 8 H 2.146678 1.087543 0.000000 9 H 1.087201 2.151781 2.464358 0.000000 10 N 2.304435 3.414125 4.259450 2.632263 0.000000 11 O 3.631261 4.521492 5.442281 4.096396 1.480000 12 O 2.598685 3.787112 4.381163 2.407223 1.258000 13 H 1.972642 3.089859 3.976378 2.411719 2.145468 14 H 3.398614 3.870862 4.958349 4.300704 2.753308 15 H 3.868485 3.391362 4.296586 4.955668 4.338064 16 C 4.442244 3.147580 3.024847 5.149587 5.826435 17 H 4.203115 2.928400 2.465807 4.707385 5.771822 18 H 5.501996 4.170558 3.951042 6.194502 6.910656 19 H 4.533984 3.434169 3.516166 5.277230 5.497506 20 C 4.442244 3.147580 3.024847 5.149587 6.344255 21 H 4.533984 3.434169 3.516166 5.277230 6.404359 22 H 5.501996 4.170558 3.951042 6.194502 7.355102 23 H 4.203115 2.928400 2.465807 4.707385 6.316243 24 H 4.559248 3.419522 3.801642 5.523530 5.784664 11 12 13 14 15 11 O 0.000000 12 O 2.373774 0.000000 13 H 3.178274 2.848205 0.000000 14 H 2.613497 4.000009 2.506611 0.000000 15 H 4.439365 5.424220 4.037121 2.472689 0.000000 16 C 6.426601 6.277171 5.985614 5.660473 3.820364 17 H 6.559882 6.010892 5.967334 6.068536 4.546012 18 H 7.459080 7.371684 7.008977 6.577583 4.517592 19 H 5.896653 5.976084 6.010528 5.403166 3.693455 20 C 7.170377 6.905199 5.595375 5.660473 3.820364 21 H 7.217360 7.063432 5.327904 5.403166 3.693455 22 H 8.112471 7.916485 6.676754 6.577583 4.517592 23 H 7.320690 6.691482 5.557860 6.068536 4.546012 24 H 6.192228 6.592346 5.476253 4.622107 2.290901 16 17 18 19 20 16 C 0.000000 17 H 1.096531 0.000000 18 H 1.096645 1.770335 0.000000 19 H 1.095428 1.770094 1.775585 0.000000 20 C 2.539018 2.816764 2.772772 3.498640 0.000000 21 H 3.498640 3.829115 3.776248 4.348342 1.095428 22 H 2.772772 3.147477 2.554386 3.776248 1.096645 23 H 2.816764 2.651330 3.147477 3.829115 1.096531 24 H 2.142412 3.069543 2.478267 2.495630 2.142412 21 22 23 24 21 H 0.000000 22 H 1.775585 0.000000 23 H 1.770094 1.770335 0.000000 24 H 2.495630 2.478267 3.069543 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.665027 0.358324 0.254646 2 6 0 1.192057 0.241725 -0.116583 3 6 0 0.394973 1.386659 -0.240500 4 6 0 -0.956483 1.294858 -0.580137 5 6 0 -1.538053 0.046937 -0.803287 6 6 0 -0.756898 -1.104743 -0.683734 7 6 0 0.592180 -1.006299 -0.344261 8 1 0 1.184843 -1.913855 -0.255708 9 1 0 -1.199463 -2.082846 -0.855360 10 7 0 -2.674625 -0.166073 0.183237 11 8 0 -3.273390 0.992082 0.883635 12 8 0 -3.106338 -1.326799 0.404378 13 1 0 -1.927112 0.004079 -1.820585 14 1 0 -1.553001 2.199285 -0.669841 15 1 0 0.839699 2.364745 -0.068341 16 6 0 2.975176 -0.329630 1.597571 17 1 0 2.795283 -1.409889 1.542265 18 1 0 4.025875 -0.181322 1.874456 19 1 0 2.349525 0.071655 2.402240 20 6 0 3.582817 -0.172875 -0.862676 21 1 0 3.390176 0.340115 -1.811197 22 1 0 4.637194 -0.023618 -0.600682 23 1 0 3.429803 -1.246200 -1.026809 24 1 0 2.882602 1.428349 0.376560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1128812 0.4916024 0.4705968 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.1352277873 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 5.13D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.906467973 A.U. after 19 cycles NFock= 19 Conv=0.88D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.38751 -19.34770 -14.73525 -10.45753 -10.44630 Alpha occ. eigenvalues -- -10.43426 -10.43273 -10.40774 -10.40744 -10.37335 Alpha occ. eigenvalues -- -10.33240 -10.33075 -1.33440 -1.12786 -1.10164 Alpha occ. eigenvalues -- -1.02887 -0.97208 -0.95138 -0.88167 -0.83837 Alpha occ. eigenvalues -- -0.83735 -0.81087 -0.75797 -0.73300 -0.71390 Alpha occ. eigenvalues -- -0.69709 -0.66468 -0.65412 -0.64424 -0.63747 Alpha occ. eigenvalues -- -0.61671 -0.59229 -0.58550 -0.57325 -0.56395 Alpha occ. eigenvalues -- -0.54017 -0.52407 -0.50917 -0.49470 -0.49268 Alpha occ. eigenvalues -- -0.48043 -0.47433 -0.44865 -0.43455 Alpha virt. eigenvalues -- -0.32740 -0.27899 -0.21956 -0.14319 -0.10701 Alpha virt. eigenvalues -- -0.07516 -0.05536 -0.05097 -0.03791 -0.01169 Alpha virt. eigenvalues -- -0.00649 0.00223 0.00943 0.01150 0.02809 Alpha virt. eigenvalues -- 0.04297 0.04539 0.04767 0.06010 0.06282 Alpha virt. eigenvalues -- 0.08147 0.10782 0.12035 0.13927 0.14139 Alpha virt. eigenvalues -- 0.15047 0.27026 0.28706 0.30924 0.32587 Alpha virt. eigenvalues -- 0.34396 0.34784 0.36030 0.36674 0.37152 Alpha virt. eigenvalues -- 0.37676 0.39344 0.40596 0.41265 0.42081 Alpha virt. eigenvalues -- 0.45772 0.47636 0.48553 0.50118 0.52068 Alpha virt. eigenvalues -- 0.54388 0.55940 0.57221 0.59214 0.60032 Alpha virt. eigenvalues -- 0.62288 0.63092 0.63873 0.64946 0.65839 Alpha virt. eigenvalues -- 0.67154 0.68308 0.69372 0.69890 0.71032 Alpha virt. eigenvalues -- 0.73399 0.74860 0.75303 0.76529 0.77026 Alpha virt. eigenvalues -- 0.77630 0.78866 0.79075 0.80729 0.83754 Alpha virt. eigenvalues -- 0.84247 0.85763 0.87720 0.88827 0.90475 Alpha virt. eigenvalues -- 0.93435 0.96022 0.99422 0.99864 1.00951 Alpha virt. eigenvalues -- 1.12373 1.13452 1.18069 1.20063 1.20614 Alpha virt. eigenvalues -- 1.23240 1.26982 1.28795 1.29404 1.30220 Alpha virt. eigenvalues -- 1.32217 1.42844 1.45328 1.46237 1.47176 Alpha virt. eigenvalues -- 1.53382 1.54836 1.56867 1.58905 1.61384 Alpha virt. eigenvalues -- 1.61714 1.66514 1.67322 1.67882 1.70280 Alpha virt. eigenvalues -- 1.71202 1.73228 1.74542 1.76573 1.77801 Alpha virt. eigenvalues -- 1.81211 1.82886 1.85623 1.86406 1.87881 Alpha virt. eigenvalues -- 1.91406 1.92281 1.94894 1.97559 1.98385 Alpha virt. eigenvalues -- 1.99581 2.00655 2.06988 2.08074 2.10419 Alpha virt. eigenvalues -- 2.11959 2.13679 2.16562 2.24430 2.26337 Alpha virt. eigenvalues -- 2.28003 2.28870 2.33783 2.36100 2.38585 Alpha virt. eigenvalues -- 2.39118 2.46949 2.48017 2.52484 2.54008 Alpha virt. eigenvalues -- 2.54450 2.57789 2.61454 2.68244 2.72063 Alpha virt. eigenvalues -- 2.80671 2.87461 3.14392 3.36791 3.56076 Alpha virt. eigenvalues -- 3.68328 3.89463 3.90648 4.02076 4.08535 Alpha virt. eigenvalues -- 4.12658 4.13889 4.26495 4.39396 4.51803 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049617 0.355884 -0.042938 0.006301 -0.000023 0.005177 2 C 0.355884 4.729871 0.488333 -0.007248 -0.037033 -0.003575 3 C -0.042938 0.488333 4.960576 0.511947 -0.022746 -0.029895 4 C 0.006301 -0.007248 0.511947 4.990771 0.324760 -0.054823 5 C -0.000023 -0.037033 -0.022746 0.324760 5.319348 0.318670 6 C 0.005177 -0.003575 -0.029895 -0.054823 0.318670 5.037788 7 C -0.053144 0.456745 -0.059670 -0.029169 -0.029012 0.535698 8 H -0.005925 -0.041841 0.005465 -0.000183 0.005025 -0.038121 9 H -0.000086 0.002722 0.000213 0.004455 -0.037190 0.357091 10 N 0.000003 -0.001080 0.000960 -0.035581 0.131204 -0.049351 11 O 0.000000 0.000059 -0.000487 0.015448 -0.065019 0.002890 12 O 0.000000 0.000029 0.000050 0.005119 -0.082369 0.004704 13 H 0.000015 0.000367 0.000237 -0.026075 0.349343 -0.038399 14 H -0.000085 0.002948 -0.019523 0.356216 -0.038050 0.004510 15 H -0.007664 -0.037450 0.369290 -0.038772 0.004946 -0.000183 16 C 0.345001 -0.036176 0.000858 -0.000321 0.000006 0.000029 17 H -0.032547 -0.010568 -0.000014 0.000020 -0.000005 0.000064 18 H -0.025101 0.004302 -0.000064 0.000003 0.000000 0.000003 19 H -0.032410 -0.002119 0.000597 -0.000016 -0.000001 -0.000018 20 C 0.345830 -0.035725 0.000516 -0.000296 -0.000025 0.000038 21 H -0.032931 -0.001952 0.000695 -0.000025 0.000006 -0.000027 22 H -0.024943 0.004266 -0.000059 0.000003 0.000000 0.000002 23 H -0.032503 -0.010515 -0.000010 0.000019 -0.000003 0.000061 24 H 0.383648 -0.053867 -0.004433 0.000590 -0.000012 -0.000171 7 8 9 10 11 12 1 C -0.053144 -0.005925 -0.000086 0.000003 0.000000 0.000000 2 C 0.456745 -0.041841 0.002722 -0.001080 0.000059 0.000029 3 C -0.059670 0.005465 0.000213 0.000960 -0.000487 0.000050 4 C -0.029169 -0.000183 0.004455 -0.035581 0.015448 0.005119 5 C -0.029012 0.005025 -0.037190 0.131204 -0.065019 -0.082369 6 C 0.535698 -0.038121 0.357091 -0.049351 0.002890 0.004704 7 C 4.952284 0.371002 -0.020358 0.002537 0.000071 0.000281 8 H 0.371002 0.483953 -0.003826 -0.000051 0.000001 -0.000016 9 H -0.020358 -0.003826 0.430909 -0.006279 0.000082 0.011616 10 N 0.002537 -0.000051 -0.006279 6.191920 0.229540 0.246020 11 O 0.000071 0.000001 0.000082 0.229540 8.136408 -0.057510 12 O 0.000281 -0.000016 0.011616 0.246020 -0.057510 8.094819 13 H 0.000834 -0.000168 -0.002591 -0.017230 -0.000597 -0.001564 14 H 0.000196 0.000008 -0.000098 -0.001826 0.008717 0.000088 15 H 0.005859 -0.000090 0.000008 -0.000041 -0.000020 0.000001 16 C -0.003983 0.001396 0.000001 0.000002 0.000000 0.000000 17 H 0.004520 0.002405 0.000003 0.000000 0.000000 0.000000 18 H -0.000023 -0.000102 0.000000 0.000000 0.000000 0.000000 19 H -0.000363 0.000000 0.000000 -0.000001 0.000000 0.000000 20 C -0.004339 0.001177 0.000001 0.000000 0.000000 0.000000 21 H -0.000321 0.000019 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.000092 0.000000 0.000000 0.000000 0.000000 23 H 0.004550 0.002449 0.000003 0.000000 0.000000 0.000000 24 H 0.006081 0.000123 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000015 -0.000085 -0.007664 0.345001 -0.032547 -0.025101 2 C 0.000367 0.002948 -0.037450 -0.036176 -0.010568 0.004302 3 C 0.000237 -0.019523 0.369290 0.000858 -0.000014 -0.000064 4 C -0.026075 0.356216 -0.038772 -0.000321 0.000020 0.000003 5 C 0.349343 -0.038050 0.004946 0.000006 -0.000005 0.000000 6 C -0.038399 0.004510 -0.000183 0.000029 0.000064 0.000003 7 C 0.000834 0.000196 0.005859 -0.003983 0.004520 -0.000023 8 H -0.000168 0.000008 -0.000090 0.001396 0.002405 -0.000102 9 H -0.002591 -0.000098 0.000008 0.000001 0.000003 0.000000 10 N -0.017230 -0.001826 -0.000041 0.000002 0.000000 0.000000 11 O -0.000597 0.008717 -0.000020 0.000000 0.000000 0.000000 12 O -0.001564 0.000088 0.000001 0.000000 0.000000 0.000000 13 H 0.428920 -0.002239 -0.000147 -0.000001 0.000000 0.000000 14 H -0.002239 0.429363 -0.003895 0.000002 0.000000 0.000000 15 H -0.000147 -0.003895 0.479986 0.000253 0.000004 -0.000017 16 C -0.000001 0.000002 0.000253 5.113522 0.373900 0.379067 17 H 0.000000 0.000000 0.000004 0.373900 0.539880 -0.024158 18 H 0.000000 0.000000 -0.000017 0.379067 -0.024158 0.486565 19 H 0.000000 0.000000 0.000029 0.375015 -0.028692 -0.023475 20 C 0.000004 0.000001 0.000195 -0.047248 -0.004823 -0.004282 21 H -0.000001 0.000000 0.000043 0.004596 -0.000025 0.000023 22 H 0.000000 0.000000 -0.000015 -0.004270 -0.000231 0.003544 23 H 0.000000 0.000000 0.000004 -0.004758 0.003646 -0.000232 24 H 0.000000 -0.000004 0.005995 -0.039126 0.004849 -0.003578 19 20 21 22 23 24 1 C -0.032410 0.345830 -0.032931 -0.024943 -0.032503 0.383648 2 C -0.002119 -0.035725 -0.001952 0.004266 -0.010515 -0.053867 3 C 0.000597 0.000516 0.000695 -0.000059 -0.000010 -0.004433 4 C -0.000016 -0.000296 -0.000025 0.000003 0.000019 0.000590 5 C -0.000001 -0.000025 0.000006 0.000000 -0.000003 -0.000012 6 C -0.000018 0.000038 -0.000027 0.000002 0.000061 -0.000171 7 C -0.000363 -0.004339 -0.000321 0.000000 0.004550 0.006081 8 H 0.000000 0.001177 0.000019 -0.000092 0.002449 0.000123 9 H 0.000000 0.000001 0.000000 0.000000 0.000003 0.000002 10 N -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000004 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000004 15 H 0.000029 0.000195 0.000043 -0.000015 0.000004 0.005995 16 C 0.375015 -0.047248 0.004596 -0.004270 -0.004758 -0.039126 17 H -0.028692 -0.004823 -0.000025 -0.000231 0.003646 0.004849 18 H -0.023475 -0.004282 0.000023 0.003544 -0.000232 -0.003578 19 H 0.527490 0.004548 -0.000158 0.000025 -0.000025 -0.003053 20 C 0.004548 5.114305 0.374105 0.379320 0.373680 -0.039681 21 H -0.000158 0.374105 0.533049 -0.023626 -0.029044 -0.003040 22 H 0.000025 0.379320 -0.023626 0.484741 -0.024075 -0.003512 23 H -0.000025 0.373680 -0.029044 -0.024075 0.540235 0.004861 24 H -0.003053 -0.039681 -0.003040 -0.003512 0.004861 0.559294 Mulliken charges: 1 1 C -0.201176 2 C 0.233625 3 C -0.159898 4 C -0.023143 5 C -0.141821 6 C -0.052164 7 C -0.140275 8 H 0.217391 9 H 0.263322 10 N 0.309252 11 O -0.269581 12 O -0.221269 13 H 0.309295 14 H 0.263672 15 H 0.221683 16 C -0.457765 17 H 0.171774 18 H 0.207524 19 H 0.182626 20 C -0.457300 21 H 0.178615 22 H 0.208922 23 H 0.171658 24 H 0.185035 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016141 2 C 0.233625 3 C 0.061785 4 C 0.240528 5 C 0.167474 6 C 0.211158 7 C 0.077116 10 N 0.309252 11 O -0.269581 12 O -0.221269 16 C 0.104159 20 C 0.101894 Electronic spatial extent (au): = 2468.3815 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9605 Y= 0.3050 Z= -3.5566 Tot= 5.3318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9208 YY= -58.1636 ZZ= -63.6446 XY= 0.4977 XZ= 10.3631 YZ= -0.1782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3222 YY= 0.0794 ZZ= -5.4016 XY= 0.4977 XZ= 10.3631 YZ= -0.1782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.5725 YYY= 3.5008 ZZZ= 0.5962 XYY= -4.6466 XXY= -1.4245 XXZ= -14.5347 XZZ= -7.4437 YZZ= -1.4771 YYZ= -5.0083 XYZ= 1.4596 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2172.6772 YYYY= -361.3421 ZZZZ= -313.2863 XXXY= 13.1153 XXXZ= 66.1899 YYYX= -1.0603 YYYZ= 3.4221 ZZZX= 10.7271 ZZZY= 0.8439 XXYY= -454.9577 XXZZ= -415.5024 YYZZ= -125.0906 XXYZ= -3.7292 YYXZ= 5.9663 ZZXY= 3.3534 N-N= 6.871352277873D+02 E-N=-2.649280887004D+03 KE= 5.495186258996D+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 0.010583551 -0.001757505 0.002745755 2 6 -0.001788964 -0.000462209 -0.025699365 3 6 0.025859807 0.003970676 0.032321724 4 6 0.061013182 -0.001187147 -0.067080029 5 6 -0.005947865 -0.012022163 0.052047090 6 6 -0.061374822 0.003922683 -0.080003792 7 6 -0.026324575 0.004069793 0.032697645 8 1 0.001283177 0.000561501 0.001385053 9 1 0.003052443 -0.002398114 0.000624931 10 7 0.046875359 -0.112635885 0.089478959 11 8 -0.109282903 0.082515113 -0.040146607 12 8 0.063729419 0.031139942 -0.029806915 13 1 0.004869926 0.006230678 0.016714675 14 1 -0.002751074 -0.002587812 0.001223525 15 1 -0.001085091 0.000527929 0.001914155 16 6 -0.005363435 -0.007761816 0.004678400 17 1 0.000024883 -0.000132977 -0.001170541 18 1 0.001547454 0.002600351 0.002332182 19 1 -0.000143435 -0.000080445 -0.001397052 20 6 -0.005502414 0.007950634 0.005391465 21 1 -0.000103269 0.000227031 -0.001448079 22 1 0.001693494 -0.002737800 0.002353524 23 1 0.000022047 0.000081189 -0.001124059 24 1 -0.000886894 -0.000033646 0.001967355 ------------------------------------------------------------------- Cartesian Forces: Max 0.112635885 RMS 0.032365279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141698161 RMS 0.018523294 Search for a local minimum. Step number 1 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00231 0.00231 0.00455 Eigenvalues --- 0.01413 0.02074 0.02102 0.02110 0.02131 Eigenvalues --- 0.02142 0.02147 0.02151 0.03598 0.04814 Eigenvalues --- 0.05390 0.05394 0.05394 0.05454 0.05454 Eigenvalues --- 0.05663 0.06625 0.07672 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16988 0.17715 Eigenvalues --- 0.18433 0.19358 0.22000 0.23339 0.25000 Eigenvalues --- 0.25000 0.25000 0.28481 0.28481 0.30032 Eigenvalues --- 0.30367 0.33826 0.34056 0.34056 0.34069 Eigenvalues --- 0.34069 0.34193 0.34193 0.34570 0.34813 Eigenvalues --- 0.35027 0.35098 0.35138 0.35145 0.41250 Eigenvalues --- 0.41769 0.45497 0.45865 0.46299 0.46443 Eigenvalues --- 0.80350 RFO step: Lambda=-8.86643828D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.03944102 RMS(Int)= 0.00318011 Iteration 2 RMS(Cart)= 0.00315117 RMS(Int)= 0.00015516 Iteration 3 RMS(Cart)= 0.00001685 RMS(Int)= 0.00015468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87899 -0.01433 0.00000 -0.02550 -0.02550 2.85349 R2 2.91099 0.00447 0.00000 0.00828 0.00828 2.91927 R3 2.91099 0.00427 0.00000 0.00792 0.00792 2.91891 R4 2.07625 -0.00143 0.00000 -0.00231 -0.00231 2.07394 R5 2.64668 0.02568 0.00000 0.03031 0.03025 2.67693 R6 2.65185 0.02513 0.00000 0.02992 0.02985 2.68171 R7 2.63900 -0.02807 0.00000 -0.03534 -0.03534 2.60366 R8 2.05631 -0.00190 0.00000 -0.00299 -0.00299 2.05331 R9 2.63569 0.06817 0.00000 0.08749 0.08756 2.72325 R10 2.05439 -0.00181 0.00000 -0.00284 -0.00284 2.05155 R11 2.63944 0.07469 0.00000 0.09628 0.09635 2.73579 R12 2.87238 0.01033 0.00000 0.01823 0.01823 2.89062 R13 2.05980 0.01449 0.00000 0.02295 0.02295 2.08276 R14 2.63544 -0.02887 0.00000 -0.03602 -0.03602 2.59941 R15 2.05451 -0.00233 0.00000 -0.00367 -0.00367 2.05084 R16 2.05516 -0.00179 0.00000 -0.00282 -0.00282 2.05233 R17 2.79679 -0.14170 0.00000 -0.22580 -0.22580 2.57099 R18 2.37728 -0.07646 0.00000 -0.05932 -0.05932 2.31796 R19 2.07214 -0.00030 0.00000 -0.00048 -0.00048 2.07166 R20 2.07236 -0.00226 0.00000 -0.00364 -0.00364 2.06872 R21 2.07006 -0.00048 0.00000 -0.00077 -0.00077 2.06929 R22 2.07006 -0.00036 0.00000 -0.00058 -0.00058 2.06948 R23 2.07236 -0.00227 0.00000 -0.00365 -0.00365 2.06870 R24 2.07214 -0.00029 0.00000 -0.00048 -0.00048 2.07167 A1 1.95294 -0.00185 0.00000 -0.00690 -0.00689 1.94605 A2 1.95294 -0.00279 0.00000 -0.00950 -0.00949 1.94345 A3 1.86820 0.00096 0.00000 0.00193 0.00196 1.87015 A4 1.93732 0.00299 0.00000 0.00658 0.00652 1.94384 A5 1.87374 0.00029 0.00000 0.00420 0.00417 1.87791 A6 1.87374 0.00055 0.00000 0.00463 0.00460 1.87835 A7 2.10509 -0.00620 0.00000 -0.00899 -0.00893 2.09616 A8 2.11870 -0.00863 0.00000 -0.01395 -0.01389 2.10481 A9 2.05939 0.01483 0.00000 0.02294 0.02282 2.08221 A10 2.11594 0.00057 0.00000 -0.00261 -0.00266 2.11328 A11 2.08082 0.00085 0.00000 0.00447 0.00449 2.08532 A12 2.08642 -0.00142 0.00000 -0.00186 -0.00184 2.08459 A13 2.09584 -0.00007 0.00000 0.00439 0.00447 2.10031 A14 2.09023 0.00250 0.00000 0.00467 0.00463 2.09486 A15 2.09712 -0.00243 0.00000 -0.00907 -0.00911 2.08801 A16 2.08387 -0.01484 0.00000 -0.02492 -0.02487 2.05899 A17 1.91063 -0.00226 0.00000 -0.00699 -0.00706 1.90357 A18 1.91063 0.00367 0.00000 -0.00053 -0.00090 1.90974 A19 1.82047 0.01976 0.00000 0.05303 0.05320 1.87367 A20 1.82047 0.00562 0.00000 0.02019 0.02064 1.84111 A21 1.91063 -0.01214 0.00000 -0.04258 -0.04308 1.86755 A22 2.09861 -0.00024 0.00000 0.00432 0.00440 2.10300 A23 2.09513 -0.00201 0.00000 -0.00809 -0.00813 2.08700 A24 2.08945 0.00225 0.00000 0.00377 0.00373 2.09318 A25 2.11273 -0.00025 0.00000 -0.00412 -0.00417 2.10855 A26 2.08978 0.00074 0.00000 0.00376 0.00379 2.09357 A27 2.08068 -0.00049 0.00000 0.00035 0.00038 2.08106 A28 2.09440 -0.02480 0.00000 -0.05069 -0.05069 2.04370 A29 2.09440 0.00241 0.00000 0.00492 0.00491 2.09931 A30 2.09440 0.02239 0.00000 0.04577 0.04576 2.14016 A31 1.94225 0.00177 0.00000 0.00567 0.00565 1.94790 A32 1.93117 -0.00529 0.00000 -0.01608 -0.01607 1.91510 A33 1.94099 0.00205 0.00000 0.00634 0.00631 1.94730 A34 1.87879 0.00113 0.00000 0.00198 0.00198 1.88078 A35 1.87994 -0.00047 0.00000 0.00122 0.00117 1.88111 A36 1.88831 0.00088 0.00000 0.00108 0.00109 1.88941 A37 1.94099 0.00223 0.00000 0.00684 0.00682 1.94781 A38 1.93117 -0.00561 0.00000 -0.01702 -0.01701 1.91415 A39 1.94225 0.00173 0.00000 0.00558 0.00556 1.94781 A40 1.88831 0.00091 0.00000 0.00108 0.00110 1.88941 A41 1.87994 -0.00046 0.00000 0.00135 0.00129 1.88123 A42 1.87879 0.00130 0.00000 0.00240 0.00241 1.88120 D1 2.04819 0.00000 0.00000 0.00237 0.00235 2.05054 D2 -1.09340 -0.00020 0.00000 0.00270 0.00267 -1.09073 D3 -2.04819 0.00037 0.00000 -0.00162 -0.00159 -2.04978 D4 1.09340 0.00017 0.00000 -0.00130 -0.00127 1.09213 D5 0.00000 0.00008 0.00000 -0.00008 -0.00008 -0.00008 D6 3.14159 -0.00011 0.00000 0.00024 0.00024 -3.14135 D7 1.11360 -0.00003 0.00000 0.00037 0.00038 1.11398 D8 -3.08158 -0.00095 0.00000 -0.00409 -0.00409 -3.08567 D9 -0.98242 -0.00202 0.00000 -0.00928 -0.00930 -0.99172 D10 -1.08179 0.00275 0.00000 0.01309 0.01312 -1.06867 D11 1.00621 0.00183 0.00000 0.00864 0.00865 1.01486 D12 3.10537 0.00076 0.00000 0.00344 0.00344 3.10881 D13 -3.12473 0.00029 0.00000 0.00143 0.00144 -3.12329 D14 -1.03672 -0.00063 0.00000 -0.00302 -0.00303 -1.03975 D15 1.06244 -0.00170 0.00000 -0.00821 -0.00824 1.05420 D16 0.98242 0.00178 0.00000 0.00869 0.00871 0.99112 D17 3.08158 0.00065 0.00000 0.00319 0.00320 3.08478 D18 -1.11360 -0.00030 0.00000 -0.00141 -0.00142 -1.11502 D19 -3.10537 -0.00048 0.00000 -0.00259 -0.00259 -3.10796 D20 -1.00621 -0.00161 0.00000 -0.00808 -0.00810 -1.01431 D21 1.08179 -0.00256 0.00000 -0.01268 -0.01271 1.06908 D22 -1.06244 0.00182 0.00000 0.00880 0.00883 -1.05361 D23 1.03672 0.00069 0.00000 0.00331 0.00332 1.04004 D24 3.12473 -0.00025 0.00000 -0.00129 -0.00129 3.12343 D25 3.14159 0.00050 0.00000 0.00492 0.00493 -3.13666 D26 0.00000 0.00106 0.00000 0.00392 0.00390 0.00390 D27 0.00000 0.00069 0.00000 0.00461 0.00461 0.00461 D28 3.14159 0.00125 0.00000 0.00361 0.00358 -3.13801 D29 3.14159 -0.00137 0.00000 -0.00699 -0.00699 3.13460 D30 0.00000 -0.00036 0.00000 -0.00263 -0.00266 -0.00266 D31 0.00000 -0.00156 0.00000 -0.00667 -0.00667 -0.00667 D32 3.14159 -0.00056 0.00000 -0.00231 -0.00234 3.13926 D33 0.00000 0.00089 0.00000 -0.00160 -0.00164 -0.00164 D34 3.14159 0.00160 0.00000 0.00120 0.00115 -3.14044 D35 3.14159 0.00033 0.00000 -0.00060 -0.00061 3.14098 D36 0.00000 0.00104 0.00000 0.00220 0.00218 0.00218 D37 0.00000 -0.00161 0.00000 0.00050 0.00058 0.00058 D38 2.09440 0.01249 0.00000 0.04848 0.04846 2.14285 D39 -2.09440 -0.00152 0.00000 -0.00827 -0.00848 -2.10288 D40 3.14159 -0.00232 0.00000 -0.00231 -0.00220 3.13939 D41 -1.04720 0.01178 0.00000 0.04567 0.04568 -1.00152 D42 1.04720 -0.00223 0.00000 -0.01108 -0.01126 1.03593 D43 0.00000 0.00075 0.00000 -0.00256 -0.00262 -0.00262 D44 3.14159 0.00037 0.00000 -0.00119 -0.00124 3.14035 D45 -2.13946 -0.00286 0.00000 -0.02088 -0.02049 -2.15994 D46 1.00214 -0.00323 0.00000 -0.01951 -0.01910 0.98303 D47 2.13946 0.00045 0.00000 -0.00298 -0.00344 2.13601 D48 -1.00214 0.00008 0.00000 -0.00161 -0.00206 -1.00420 D49 0.32465 0.00030 0.00000 -0.01368 -0.01359 0.31105 D50 -2.81695 -0.00056 0.00000 -0.02022 -0.02013 -2.83708 D51 2.57371 -0.00623 0.00000 -0.01351 -0.01297 2.56074 D52 -0.56788 -0.00709 0.00000 -0.02005 -0.01951 -0.58739 D53 -1.76975 0.00462 0.00000 0.01732 0.01669 -1.75306 D54 1.37184 0.00377 0.00000 0.01078 0.01015 1.38199 D55 0.00000 0.00086 0.00000 0.00575 0.00571 0.00571 D56 3.14159 -0.00014 0.00000 0.00142 0.00140 -3.14019 D57 3.14159 0.00123 0.00000 0.00439 0.00432 -3.13727 D58 0.00000 0.00023 0.00000 0.00005 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.141698 0.000450 NO RMS Force 0.018523 0.000300 NO Maximum Displacement 0.241362 0.001800 NO RMS Displacement 0.039756 0.001200 NO Predicted change in Energy=-4.446855D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005377 -0.000342 0.003803 2 6 0 -0.001088 -0.005659 1.513783 3 6 0 1.221373 -0.014400 2.229450 4 6 0 1.239036 -0.025186 3.607093 5 6 0 0.004751 -0.025753 4.350910 6 6 0 -1.236765 -0.015456 3.606317 7 6 0 -1.225675 -0.002376 2.230874 8 1 0 -2.169064 0.006513 1.692877 9 1 0 -2.181614 -0.016802 4.140216 10 7 0 -0.024403 -1.248377 5.269695 11 8 0 1.162835 -1.863814 5.520081 12 8 0 -1.083827 -1.633575 5.753237 13 1 0 -0.033150 0.865150 4.998663 14 1 0 2.185859 -0.030692 4.138224 15 1 0 2.160721 -0.013542 1.683325 16 6 0 -0.662049 -1.270009 -0.569720 17 1 0 -1.724353 -1.322727 -0.304097 18 1 0 -0.590901 -1.263555 -1.662105 19 1 0 -0.179324 -2.180662 -0.199915 20 6 0 -0.648744 1.281694 -0.556871 21 1 0 -0.156384 2.183928 -0.178922 22 1 0 -0.577623 1.284261 -1.649266 23 1 0 -1.710354 1.342875 -0.290283 24 1 0 1.055414 -0.004459 -0.315373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510004 0.000000 3 C 2.536207 1.416569 0.000000 4 C 3.808704 2.433153 1.377798 0.000000 5 C 4.347181 2.837204 2.445586 1.441084 0.000000 6 C 3.810676 2.430162 2.817482 2.475820 1.447718 7 C 2.544669 1.419099 2.447078 2.822995 2.451336 8 H 2.753400 2.175394 3.432697 3.909012 3.433897 9 H 4.679008 3.413644 3.902737 3.461956 2.196512 10 N 5.411848 3.956231 3.509665 2.420066 1.529649 11 O 5.936460 4.567043 3.775184 2.654409 2.467101 12 O 6.075345 4.668555 4.511403 3.548034 2.395123 13 H 5.069437 3.592175 3.164803 2.085095 1.102147 14 H 4.674276 3.416292 2.138672 1.085635 2.191458 15 H 2.732485 2.168461 1.086567 2.133195 3.429922 16 C 1.544810 2.525160 3.599886 4.754942 5.119120 17 H 2.198970 2.830017 4.099742 5.075696 5.132352 18 H 2.174052 3.466474 4.470897 5.713726 6.167925 19 H 2.197592 2.774737 3.543509 4.599036 5.038603 20 C 1.544619 2.522765 3.597329 4.755023 5.120819 21 H 2.197861 2.771941 3.539931 4.600140 5.042621 22 H 2.173185 3.464270 4.468483 5.713511 6.169069 23 H 2.198740 2.827506 4.097106 5.075434 5.133751 24 H 1.097483 2.112347 2.550248 3.926816 4.783152 6 7 8 9 10 6 C 0.000000 7 C 1.375550 0.000000 8 H 2.128595 1.086049 0.000000 9 H 1.085260 2.135325 2.447483 0.000000 10 N 2.399321 3.497143 4.355221 2.728747 0.000000 11 O 3.582876 4.470886 5.408065 4.062120 1.360511 12 O 2.692762 3.884324 4.511558 2.533955 1.226610 13 H 2.040290 3.136140 4.028351 2.476019 2.130852 14 H 3.463742 3.908625 4.994643 4.367495 2.765545 15 H 3.903948 3.430395 4.329841 4.989208 4.377400 16 C 4.398122 3.125362 3.003322 5.105203 5.874165 17 H 4.151872 2.901393 2.439786 4.654723 5.827737 18 H 5.452628 4.141110 3.919129 6.144240 6.954926 19 H 4.504853 3.427611 3.510763 5.246731 5.550656 20 C 4.400057 3.123012 2.999804 5.108660 6.382784 21 H 4.509162 3.424971 3.506514 5.253544 6.440928 22 H 5.453887 4.138948 3.916024 6.146841 7.388662 23 H 4.153654 2.898421 2.434995 4.658340 6.361633 24 H 4.542450 3.418588 3.798743 5.507338 5.822913 11 12 13 14 15 11 O 0.000000 12 O 2.270433 0.000000 13 H 3.024814 2.813704 0.000000 14 H 2.513254 3.983510 2.543007 0.000000 15 H 4.374926 5.451218 4.071441 2.455088 0.000000 16 C 6.385020 6.347429 5.996774 5.640144 3.823996 17 H 6.523012 6.099033 5.980488 6.057502 4.556052 18 H 7.417526 7.440913 7.014862 6.547836 4.508420 19 H 5.883888 6.046276 6.026902 5.388498 3.703891 20 C 7.078516 6.964593 5.605035 5.639259 3.819582 21 H 7.113592 7.115054 5.344319 5.387800 3.696730 22 H 8.021167 7.972896 6.683343 6.546830 4.504330 23 H 7.231764 6.765791 5.569038 6.056306 4.551947 24 H 6.125460 6.637650 5.493648 4.594901 2.283983 16 17 18 19 20 16 C 0.000000 17 H 1.096277 0.000000 18 H 1.094719 1.769858 0.000000 19 H 1.095020 1.770316 1.774395 0.000000 20 C 2.551770 2.829106 2.775460 3.512219 0.000000 21 H 3.512563 3.843283 3.778065 4.364701 1.095121 22 H 2.774318 3.149739 2.547883 3.776897 1.094711 23 H 2.829168 2.665675 3.150960 3.842855 1.096280 24 H 2.148485 3.076534 2.471712 2.504749 2.148643 21 22 23 24 21 H 0.000000 22 H 1.774473 0.000000 23 H 1.770478 1.770127 0.000000 24 H 2.505217 2.471211 3.076592 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.664583 0.360185 0.249404 2 6 0 1.202238 0.239986 -0.107264 3 6 0 0.397937 1.401639 -0.208898 4 6 0 -0.939746 1.314996 -0.527372 5 6 0 -1.549363 0.031328 -0.766716 6 6 0 -0.714989 -1.146998 -0.660620 7 6 0 0.618527 -1.031759 -0.343457 8 1 0 1.225884 -1.929144 -0.270526 9 1 0 -1.147507 -2.127048 -0.834457 10 7 0 -2.722707 -0.152160 0.197349 11 8 0 -3.215656 0.966974 0.793612 12 8 0 -3.186186 -1.269240 0.402022 13 1 0 -1.964189 0.007277 -1.787534 14 1 0 -1.539972 2.216550 -0.601769 15 1 0 0.842668 2.377101 -0.031936 16 6 0 2.981944 -0.349427 1.584384 17 1 0 2.807599 -1.429757 1.518704 18 1 0 4.034525 -0.196167 1.843214 19 1 0 2.367297 0.039303 2.403021 20 6 0 3.566388 -0.158734 -0.892225 21 1 0 3.367903 0.365731 -1.832878 22 1 0 4.618071 -0.005773 -0.629625 23 1 0 3.417743 -1.230483 -1.068541 24 1 0 2.878545 1.428362 0.382400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1513493 0.4915421 0.4685282 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.4785115701 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 5.70D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001419 -0.000218 0.001492 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.957150309 A.U. after 16 cycles NFock= 16 Conv=0.60D-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 0.008338485 -0.001307247 0.002165600 2 6 -0.000271606 -0.000519961 -0.015360916 3 6 0.010404295 0.003103519 0.016980767 4 6 0.026090845 0.000302455 -0.034204324 5 6 -0.006944386 -0.001867442 0.021690203 6 6 -0.022488800 0.000036603 -0.039390661 7 6 -0.011789262 0.002991416 0.018250365 8 1 0.001269777 0.000488163 -0.000159181 9 1 0.001753389 -0.002260994 0.002676813 10 7 0.068236863 -0.077755610 0.057848338 11 8 -0.091420453 0.058596194 -0.027940306 12 8 0.023591787 0.019743525 -0.017680268 13 1 0.003545203 -0.000328070 0.007571029 14 1 -0.002411903 -0.001830259 0.001970091 15 1 -0.001105393 0.000399884 -0.000100906 16 6 -0.004660824 -0.005089237 0.003439779 17 1 0.000201293 0.000265868 -0.000978997 18 1 0.001063842 0.001578208 0.000866878 19 1 0.000345172 0.000333555 -0.000929206 20 6 -0.004632734 0.005304263 0.003757853 21 1 0.000348594 -0.000270419 -0.000992514 22 1 0.001097182 -0.001594349 0.000851810 23 1 0.000210771 -0.000309734 -0.000976650 24 1 -0.000772135 -0.000010330 0.000644406 ------------------------------------------------------------------- Cartesian Forces: Max 0.091420453 RMS 0.021650119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111426003 RMS 0.011745823 Search for a local minimum. Step number 2 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.07D-02 DEPred=-4.45D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3956D-01 Trust test= 1.14D+00 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00231 0.00231 0.00455 Eigenvalues --- 0.01426 0.02074 0.02102 0.02110 0.02131 Eigenvalues --- 0.02142 0.02147 0.02153 0.03655 0.04755 Eigenvalues --- 0.05326 0.05334 0.05340 0.05539 0.05544 Eigenvalues --- 0.05710 0.06978 0.07399 0.15233 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.16972 0.17066 Eigenvalues --- 0.18287 0.18605 0.20158 0.22000 0.23425 Eigenvalues --- 0.25000 0.25429 0.25976 0.28481 0.28493 Eigenvalues --- 0.30087 0.30391 0.33826 0.34056 0.34061 Eigenvalues --- 0.34069 0.34069 0.34193 0.34193 0.34963 Eigenvalues --- 0.35030 0.35099 0.35145 0.35154 0.41667 Eigenvalues --- 0.41983 0.45499 0.46219 0.46438 0.53637 Eigenvalues --- 0.82903 RFO step: Lambda=-1.87622485D-02 EMin= 2.30143561D-03 Quartic linear search produced a step of 1.18562. Iteration 1 RMS(Cart)= 0.03442890 RMS(Int)= 0.02531085 Iteration 2 RMS(Cart)= 0.01713650 RMS(Int)= 0.00732926 Iteration 3 RMS(Cart)= 0.00689646 RMS(Int)= 0.00020081 Iteration 4 RMS(Cart)= 0.00000602 RMS(Int)= 0.00020076 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85349 -0.00785 -0.03023 0.00002 -0.03022 2.82328 R2 2.91927 0.00283 0.00982 0.00258 0.01240 2.93166 R3 2.91891 0.00290 0.00939 0.00379 0.01318 2.93209 R4 2.07394 -0.00093 -0.00274 -0.00098 -0.00372 2.07022 R5 2.67693 0.01011 0.03587 -0.01247 0.02320 2.70013 R6 2.68171 0.01130 0.03540 -0.00619 0.02901 2.71072 R7 2.60366 -0.01320 -0.04190 0.00551 -0.03640 2.56726 R8 2.05331 -0.00090 -0.00355 0.00065 -0.00290 2.05041 R9 2.72325 0.02986 0.10381 -0.02335 0.08065 2.80390 R10 2.05155 -0.00113 -0.00337 -0.00097 -0.00434 2.04722 R11 2.73579 0.02908 0.11423 -0.04250 0.07192 2.80771 R12 2.89062 0.00687 0.02162 0.00814 0.02976 2.92038 R13 2.08276 0.00406 0.02722 -0.02166 0.00555 2.08831 R14 2.59941 -0.01420 -0.04271 0.00217 -0.04054 2.55887 R15 2.05084 -0.00021 -0.00435 0.00605 0.00170 2.05254 R16 2.05233 -0.00102 -0.00335 -0.00038 -0.00372 2.04861 R17 2.57099 -0.11143 -0.26772 -0.21135 -0.47907 2.09193 R18 2.31796 -0.03355 -0.07033 0.00789 -0.06244 2.25552 R19 2.07166 -0.00044 -0.00057 -0.00168 -0.00225 2.06942 R20 2.06872 -0.00079 -0.00432 0.00254 -0.00178 2.06694 R21 2.06929 -0.00044 -0.00091 -0.00110 -0.00201 2.06727 R22 2.06948 -0.00041 -0.00069 -0.00129 -0.00198 2.06750 R23 2.06870 -0.00078 -0.00433 0.00261 -0.00172 2.06698 R24 2.07167 -0.00046 -0.00056 -0.00182 -0.00238 2.06929 A1 1.94605 -0.00099 -0.00817 0.00547 -0.00270 1.94335 A2 1.94345 -0.00136 -0.01125 0.00798 -0.00327 1.94018 A3 1.87015 0.00073 0.00232 0.01058 0.01294 1.88309 A4 1.94384 0.00104 0.00773 -0.00883 -0.00119 1.94264 A5 1.87791 0.00031 0.00494 -0.00743 -0.00253 1.87538 A6 1.87835 0.00037 0.00546 -0.00808 -0.00266 1.87568 A7 2.09616 -0.00153 -0.01059 0.01262 0.00223 2.09839 A8 2.10481 -0.00294 -0.01646 0.01233 -0.00394 2.10087 A9 2.08221 0.00447 0.02705 -0.02496 0.00172 2.08393 A10 2.11328 0.00053 -0.00315 0.00678 0.00345 2.11673 A11 2.08532 -0.00093 0.00533 -0.01993 -0.01452 2.07080 A12 2.08459 0.00040 -0.00218 0.01315 0.01106 2.09565 A13 2.10031 0.00126 0.00531 0.00923 0.01473 2.11504 A14 2.09486 0.00234 0.00549 0.01289 0.01827 2.11313 A15 2.08801 -0.00361 -0.01080 -0.02212 -0.03303 2.05498 A16 2.05899 -0.00838 -0.02949 -0.01130 -0.04051 2.01849 A17 1.90357 0.00311 -0.00838 0.04861 0.04025 1.94382 A18 1.90974 0.00117 -0.00106 0.01529 0.01417 1.92390 A19 1.87367 0.00733 0.06308 -0.05940 0.00414 1.87781 A20 1.84111 0.00456 0.02447 -0.00245 0.02254 1.86366 A21 1.86755 -0.00814 -0.05108 0.00859 -0.04313 1.82442 A22 2.10300 0.00154 0.00521 0.01073 0.01615 2.11915 A23 2.08700 -0.00407 -0.00964 -0.02935 -0.03909 2.04791 A24 2.09318 0.00253 0.00443 0.01862 0.02294 2.11612 A25 2.10855 0.00058 -0.00495 0.00956 0.00443 2.11299 A26 2.09357 -0.00108 0.00449 -0.01886 -0.01429 2.07928 A27 2.08106 0.00050 0.00045 0.00933 0.00986 2.09092 A28 2.04370 -0.01253 -0.06011 0.01226 -0.04787 1.99583 A29 2.09931 -0.00708 0.00582 -0.06784 -0.06204 2.03727 A30 2.14016 0.01960 0.05426 0.05568 0.10992 2.25008 A31 1.94790 0.00098 0.00669 -0.00180 0.00486 1.95276 A32 1.91510 -0.00323 -0.01905 0.00209 -0.01696 1.89814 A33 1.94730 0.00067 0.00749 -0.00829 -0.00087 1.94643 A34 1.88078 0.00073 0.00235 0.00252 0.00490 1.88567 A35 1.88111 0.00023 0.00139 0.00341 0.00473 1.88584 A36 1.88941 0.00069 0.00129 0.00255 0.00381 1.89321 A37 1.94781 0.00076 0.00809 -0.00858 -0.00055 1.94726 A38 1.91415 -0.00328 -0.02017 0.00398 -0.01619 1.89796 A39 1.94781 0.00092 0.00659 -0.00227 0.00429 1.95210 A40 1.88941 0.00064 0.00130 0.00205 0.00332 1.89272 A41 1.88123 0.00024 0.00153 0.00320 0.00466 1.88589 A42 1.88120 0.00077 0.00285 0.00204 0.00491 1.88611 D1 2.05054 0.00032 0.00278 0.00218 0.00492 2.05545 D2 -1.09073 0.00026 0.00316 0.00148 0.00462 -1.08611 D3 -2.04978 -0.00009 -0.00189 0.00075 -0.00111 -2.05090 D4 1.09213 -0.00015 -0.00151 0.00005 -0.00141 1.09072 D5 -0.00008 0.00005 -0.00009 0.00175 0.00164 0.00156 D6 -3.14135 -0.00001 0.00029 0.00105 0.00135 -3.14000 D7 1.11398 -0.00004 0.00045 -0.00269 -0.00222 1.11175 D8 -3.08567 -0.00063 -0.00485 0.00069 -0.00418 -3.08985 D9 -0.99172 -0.00148 -0.01103 -0.00005 -0.01109 -1.00281 D10 -1.06867 0.00170 0.01555 -0.01062 0.00497 -1.06370 D11 1.01486 0.00111 0.01026 -0.00724 0.00302 1.01788 D12 3.10881 0.00027 0.00408 -0.00798 -0.00389 3.10492 D13 -3.12329 0.00048 0.00171 0.00868 0.01040 -3.11289 D14 -1.03975 -0.00011 -0.00359 0.01206 0.00844 -1.03131 D15 1.05420 -0.00096 -0.00977 0.01132 0.00153 1.05573 D16 0.99112 0.00138 0.01032 -0.00011 0.01023 1.00135 D17 3.08478 0.00050 0.00379 -0.00040 0.00340 3.08818 D18 -1.11502 -0.00010 -0.00168 0.00333 0.00162 -1.11340 D19 -3.10796 -0.00016 -0.00307 0.00643 0.00336 -3.10460 D20 -1.01431 -0.00104 -0.00960 0.00614 -0.00346 -1.01777 D21 1.06908 -0.00164 -0.01507 0.00986 -0.00525 1.06383 D22 -1.05361 0.00103 0.01047 -0.01249 -0.00199 -1.05560 D23 1.04004 0.00015 0.00394 -0.01278 -0.00881 1.03123 D24 3.12343 -0.00045 -0.00153 -0.00906 -0.01060 3.11283 D25 -3.13666 0.00064 0.00584 -0.00458 0.00131 -3.13535 D26 0.00390 0.00046 0.00463 -0.00529 -0.00070 0.00320 D27 0.00461 0.00069 0.00547 -0.00388 0.00160 0.00621 D28 -3.13801 0.00051 0.00425 -0.00459 -0.00041 -3.13842 D29 3.13460 -0.00072 -0.00829 0.00982 0.00156 3.13616 D30 -0.00266 -0.00043 -0.00315 0.00276 -0.00037 -0.00302 D31 -0.00667 -0.00078 -0.00791 0.00912 0.00127 -0.00540 D32 3.13926 -0.00049 -0.00277 0.00205 -0.00066 3.13860 D33 -0.00164 -0.00020 -0.00194 -0.00396 -0.00610 -0.00774 D34 -3.14044 0.00011 0.00137 -0.00096 0.00031 -3.14013 D35 3.14098 -0.00002 -0.00073 -0.00322 -0.00405 3.13693 D36 0.00218 0.00030 0.00258 -0.00023 0.00236 0.00454 D37 0.00058 -0.00023 0.00069 0.00651 0.00736 0.00794 D38 2.14285 0.00608 0.05745 -0.04124 0.01579 2.15864 D39 -2.10288 -0.00127 -0.01006 0.00536 -0.00484 -2.10772 D40 3.13939 -0.00053 -0.00261 0.00359 0.00124 3.14063 D41 -1.00152 0.00578 0.05415 -0.04417 0.00967 -0.99186 D42 1.03593 -0.00157 -0.01335 0.00243 -0.01096 1.02498 D43 -0.00262 0.00015 -0.00311 -0.00136 -0.00455 -0.00717 D44 3.14035 0.00027 -0.00147 -0.00560 -0.00705 3.13330 D45 -2.15994 -0.00412 -0.02429 -0.00836 -0.03228 -2.19223 D46 0.98303 -0.00400 -0.02265 -0.01260 -0.03479 0.94825 D47 2.13601 -0.00022 -0.00408 0.00922 0.00457 2.14059 D48 -1.00420 -0.00010 -0.00244 0.00498 0.00207 -1.00212 D49 0.31105 0.00048 -0.01612 0.05231 0.03589 0.34695 D50 -2.83708 -0.00019 -0.02387 0.06824 0.04408 -2.79300 D51 2.56074 -0.00285 -0.01538 0.02982 0.01525 2.57599 D52 -0.58739 -0.00351 -0.02313 0.04575 0.02343 -0.56396 D53 -1.75306 0.00196 0.01978 0.00350 0.02278 -1.73029 D54 1.38199 0.00130 0.01203 0.01944 0.03096 1.41295 D55 0.00571 0.00034 0.00677 -0.00632 0.00046 0.00617 D56 -3.14019 0.00005 0.00166 0.00063 0.00234 -3.13785 D57 -3.13727 0.00021 0.00512 -0.00210 0.00301 -3.13426 D58 0.00001 -0.00008 0.00002 0.00484 0.00489 0.00491 Item Value Threshold Converged? Maximum Force 0.111426 0.000450 NO RMS Force 0.011746 0.000300 NO Maximum Displacement 0.368798 0.001800 NO RMS Displacement 0.050653 0.001200 NO Predicted change in Energy=-4.348531D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009741 0.002415 0.005872 2 6 0 0.015659 -0.014169 1.499782 3 6 0 1.253050 -0.019653 2.214228 4 6 0 1.283371 -0.041923 3.572242 5 6 0 0.031453 -0.051638 4.368580 6 6 0 -1.230105 -0.046122 3.583737 7 6 0 -1.219061 -0.024762 2.229855 8 1 0 -2.155352 -0.017712 1.683473 9 1 0 -2.163272 -0.060996 4.139364 10 7 0 -0.018531 -1.264838 5.324560 11 8 0 0.967675 -1.722087 5.533766 12 8 0 -1.094184 -1.582774 5.732593 13 1 0 -0.003977 0.828678 5.035667 14 1 0 2.223488 -0.044660 4.110574 15 1 0 2.179662 -0.008495 1.649819 16 6 0 -0.663164 -1.271139 -0.570329 17 1 0 -1.721517 -1.333276 -0.296014 18 1 0 -0.597331 -1.240542 -1.661695 19 1 0 -0.167837 -2.180889 -0.218558 20 6 0 -0.663310 1.290555 -0.537395 21 1 0 -0.168348 2.191562 -0.162973 22 1 0 -0.597481 1.287876 -1.629208 23 1 0 -1.721508 1.344990 -0.261131 24 1 0 1.050925 0.006634 -0.334814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494015 0.000000 3 C 2.534391 1.428845 0.000000 4 C 3.787228 2.429600 1.358535 0.000000 5 C 4.363098 2.869086 2.476804 1.483761 0.000000 6 C 3.786912 2.428131 2.835898 2.513506 1.485778 7 C 2.541023 1.434451 2.472165 2.839800 2.477630 8 H 2.739047 2.178771 3.449479 3.923373 3.463101 9 H 4.670306 3.423057 3.921621 3.493041 2.206681 10 N 5.467648 4.024210 3.583514 2.502216 1.545396 11 O 5.869341 4.482894 3.741531 2.601959 2.241556 12 O 6.043742 4.648544 4.509074 3.562879 2.339224 13 H 5.097229 3.635004 3.203170 2.134671 1.105086 14 H 4.663847 3.419309 2.130377 1.083341 2.207178 15 H 2.722358 2.169205 1.085030 2.121359 3.465303 16 C 1.551369 2.515181 3.604421 4.739289 5.134442 17 H 2.207365 2.825368 4.107915 5.065604 5.145283 18 H 2.166623 3.445967 4.465115 5.689273 6.178437 19 H 2.201980 2.771469 3.550818 4.588175 5.061153 20 C 1.551594 2.512647 3.600071 4.738585 5.133495 21 H 2.202860 2.768368 3.544140 4.587785 5.060320 22 H 2.166706 3.444103 4.461625 5.688678 6.177647 23 H 2.207039 2.822388 4.103369 5.064343 5.143701 24 H 1.095513 2.106645 2.557178 3.914266 4.812966 6 7 8 9 10 6 C 0.000000 7 C 1.354096 0.000000 8 H 2.113739 1.084078 0.000000 9 H 1.086159 2.130509 2.456285 0.000000 10 N 2.446148 3.543481 4.402141 2.730171 0.000000 11 O 3.382560 4.310285 5.242419 3.808728 1.106999 12 O 2.645252 3.835645 4.468879 2.448905 1.193568 13 H 2.092072 3.174487 4.072100 2.501486 2.113404 14 H 3.493546 3.922836 5.006574 4.386884 2.826525 15 H 3.920200 3.447901 4.335154 5.006162 4.462530 16 C 4.367878 3.115045 2.979484 5.088808 5.930034 17 H 4.117125 2.888717 2.416048 4.635344 5.873304 18 H 5.416789 4.124176 3.887530 6.123379 7.010232 19 H 4.488106 3.427635 3.499610 5.240915 5.620285 20 C 4.369405 3.113935 2.978255 5.093982 6.427152 21 H 4.491369 3.426618 3.498348 5.250127 6.487076 22 H 5.417985 4.123318 3.886563 6.127608 7.430102 23 H 4.118213 2.886812 2.413847 4.640722 6.396192 24 H 4.534416 3.425106 3.788705 5.509438 5.898211 11 12 13 14 15 11 O 0.000000 12 O 2.076104 0.000000 13 H 2.774637 2.736670 0.000000 14 H 2.533042 4.000461 2.565173 0.000000 15 H 4.414788 5.464931 4.114985 2.461411 0.000000 16 C 6.334269 6.325324 6.022536 5.634524 3.821647 17 H 6.431894 6.066292 6.004233 6.053231 4.556369 18 H 7.379416 7.418860 7.034799 6.535001 4.493969 19 H 5.881252 6.052443 6.057328 5.387327 3.704170 20 C 6.971020 6.910458 5.630903 5.632053 3.814961 21 H 7.004286 7.061196 5.376832 5.383750 3.693184 22 H 7.925767 7.917289 6.706987 6.532887 4.488331 23 H 7.086571 6.700005 5.592187 6.050282 4.550030 24 H 6.118467 6.628812 5.534496 4.597718 2.283209 16 17 18 19 20 16 C 0.000000 17 H 1.095089 0.000000 18 H 1.093778 1.771292 0.000000 19 H 1.093954 1.771544 1.775207 0.000000 20 C 2.561905 2.839464 2.770353 3.521089 0.000000 21 H 3.521517 3.854156 3.769554 4.372804 1.094072 22 H 2.770216 3.148222 2.528627 3.769198 1.093799 23 H 2.838983 2.678493 3.148067 3.853248 1.095019 24 H 2.150877 3.079496 2.456178 2.506821 2.151301 21 22 23 24 21 H 0.000000 22 H 1.775007 0.000000 23 H 1.771616 1.771534 0.000000 24 H 2.508001 2.456477 3.079449 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.666509 0.327434 0.254154 2 6 0 1.211693 0.259367 -0.078946 3 6 0 0.419299 1.448332 -0.087570 4 6 0 -0.906765 1.410129 -0.380339 5 6 0 -1.583649 0.132258 -0.712635 6 6 0 -0.720989 -1.077233 -0.690551 7 6 0 0.597601 -0.998437 -0.392745 8 1 0 1.203451 -1.897406 -0.387661 9 1 0 -1.190399 -2.028984 -0.921993 10 7 0 -2.781785 -0.131409 0.227153 11 8 0 -3.165765 0.770610 0.741321 12 8 0 -3.165058 -1.259093 0.304842 13 1 0 -2.029936 0.187422 -1.722090 14 1 0 -1.504125 2.313867 -0.387223 15 1 0 0.896914 2.393505 0.148698 16 6 0 2.991563 -0.487326 1.533706 17 1 0 2.794500 -1.555980 1.398194 18 1 0 4.053017 -0.365640 1.767925 19 1 0 2.405675 -0.140508 2.389970 20 6 0 3.537732 -0.133480 -0.944166 21 1 0 3.338539 0.463228 -1.839295 22 1 0 4.592110 -0.016395 -0.677757 23 1 0 3.365072 -1.185894 -1.192522 24 1 0 2.916300 1.374248 0.458928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2246692 0.4958697 0.4710367 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 696.5756043971 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999237 -0.038946 -0.001824 0.002122 Ang= -4.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.959519272 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0082 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 0.004063003 -0.000939045 -0.002759578 2 6 -0.005686199 0.000042624 0.000076496 3 6 0.001467763 0.001899364 -0.000515346 4 6 -0.001741860 0.001226374 0.001990324 5 6 -0.016596180 0.019803928 -0.021785625 6 6 0.000658081 0.003224431 0.001361822 7 6 0.001507579 0.002256100 -0.008023810 8 1 -0.000104984 -0.000081237 -0.000545214 9 1 0.001082738 -0.001723349 0.000077065 10 7 -0.144662497 0.082467615 -0.039947865 11 8 0.207012475 -0.098804704 0.049074587 12 8 -0.049338156 -0.005824336 0.014837948 13 1 0.003317845 -0.002267956 0.002247803 14 1 0.001468109 -0.001585114 0.000617822 15 1 0.000394631 0.000318111 -0.000192326 16 6 -0.002514496 -0.001481713 0.002493374 17 1 -0.000097580 0.000464754 -0.000672937 18 1 0.000463104 0.000375891 0.000139656 19 1 0.000514293 -0.000062547 -0.000670516 20 6 -0.002498956 0.001618038 0.002871592 21 1 0.000508577 0.000052195 -0.000675708 22 1 0.000514714 -0.000476766 0.000145166 23 1 -0.000137293 -0.000490856 -0.000698446 24 1 0.000405288 -0.000011804 0.000553714 ------------------------------------------------------------------- Cartesian Forces: Max 0.207012475 RMS 0.035040213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.234508043 RMS 0.021879495 Search for a local minimum. Step number 3 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.37D-03 DEPred=-4.35D-02 R= 5.45D-02 Trust test= 5.45D-02 RLast= 5.39D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00231 0.00231 0.00455 Eigenvalues --- 0.01426 0.02074 0.02103 0.02110 0.02130 Eigenvalues --- 0.02142 0.02147 0.02152 0.03701 0.04779 Eigenvalues --- 0.05315 0.05317 0.05354 0.05644 0.05645 Eigenvalues --- 0.05663 0.06869 0.07477 0.15880 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.16910 0.17891 Eigenvalues --- 0.18250 0.19617 0.21999 0.23407 0.23623 Eigenvalues --- 0.25000 0.25404 0.28464 0.28481 0.29799 Eigenvalues --- 0.30103 0.33825 0.34056 0.34061 0.34068 Eigenvalues --- 0.34069 0.34192 0.34193 0.34956 0.35030 Eigenvalues --- 0.35098 0.35145 0.35152 0.41677 0.42034 Eigenvalues --- 0.45495 0.46184 0.46431 0.51829 0.71876 Eigenvalues --- 0.88146 RFO step: Lambda=-2.07168350D-02 EMin= 2.29860201D-03 Quartic linear search produced a step of -0.41752. Iteration 1 RMS(Cart)= 0.06363722 RMS(Int)= 0.00373137 Iteration 2 RMS(Cart)= 0.00468388 RMS(Int)= 0.00020384 Iteration 3 RMS(Cart)= 0.00003728 RMS(Int)= 0.00020070 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82328 -0.00074 0.01262 -0.02567 -0.01306 2.81022 R2 2.93166 0.00080 -0.00518 0.01171 0.00653 2.93819 R3 2.93209 0.00071 -0.00550 0.01213 0.00662 2.93871 R4 2.07022 0.00021 0.00155 -0.00243 -0.00087 2.06935 R5 2.70013 0.00184 -0.00969 0.01674 0.00699 2.70712 R6 2.71072 -0.00368 -0.01211 0.01394 0.00176 2.71248 R7 2.56726 0.00198 0.01520 -0.02066 -0.00546 2.56180 R8 2.05041 0.00044 0.00121 -0.00147 -0.00026 2.05015 R9 2.80390 -0.00018 -0.03367 0.05042 0.01682 2.82072 R10 2.04722 0.00158 0.00181 -0.00072 0.00109 2.04831 R11 2.80771 0.00262 -0.03003 0.04849 0.01852 2.82624 R12 2.92038 0.03181 -0.01242 0.07975 0.06733 2.98771 R13 2.08831 -0.00056 -0.00232 0.00373 0.00141 2.08972 R14 2.55887 0.00652 0.01693 -0.01767 -0.00075 2.55813 R15 2.05254 -0.00087 -0.00071 -0.00022 -0.00093 2.05161 R16 2.04861 0.00037 0.00155 -0.00216 -0.00061 2.04800 R17 2.09193 0.23451 0.20002 0.01726 0.21728 2.30920 R18 2.25552 0.05109 0.02607 0.00554 0.03161 2.28713 R19 2.06942 -0.00010 0.00094 -0.00180 -0.00086 2.06856 R20 2.06694 -0.00010 0.00074 -0.00155 -0.00081 2.06613 R21 2.06727 0.00007 0.00084 -0.00137 -0.00053 2.06675 R22 2.06750 0.00004 0.00083 -0.00137 -0.00055 2.06695 R23 2.06698 -0.00011 0.00072 -0.00153 -0.00081 2.06617 R24 2.06929 -0.00007 0.00099 -0.00185 -0.00085 2.06844 A1 1.94335 -0.00020 0.00113 -0.01179 -0.01091 1.93243 A2 1.94018 -0.00068 0.00136 -0.01452 -0.01337 1.92681 A3 1.88309 0.00008 -0.00540 0.02900 0.02368 1.90677 A4 1.94264 -0.00008 0.00050 -0.00985 -0.00958 1.93306 A5 1.87538 0.00041 0.00106 0.00528 0.00641 1.88179 A6 1.87568 0.00054 0.00111 0.00465 0.00585 1.88153 A7 2.09839 -0.00025 -0.00093 0.00185 0.00095 2.09934 A8 2.10087 0.00040 0.00165 -0.00233 -0.00066 2.10021 A9 2.08393 -0.00014 -0.00072 0.00048 -0.00030 2.08363 A10 2.11673 0.00079 -0.00144 0.00212 0.00066 2.11739 A11 2.07080 -0.00036 0.00606 -0.01418 -0.00813 2.06267 A12 2.09565 -0.00044 -0.00462 0.01203 0.00740 2.10305 A13 2.11504 0.00157 -0.00615 0.01535 0.00923 2.12427 A14 2.11313 -0.00097 -0.00763 0.02035 0.01256 2.12569 A15 2.05498 -0.00060 0.01379 -0.03591 -0.02227 2.03271 A16 2.01849 -0.00317 0.01691 -0.03546 -0.01922 1.99927 A17 1.94382 -0.00071 -0.01681 0.04195 0.02485 1.96867 A18 1.92390 -0.00011 -0.00592 0.00252 -0.00363 1.92028 A19 1.87781 0.00703 -0.00173 0.04115 0.03919 1.91701 A20 1.86366 0.00178 -0.00941 0.04387 0.03512 1.89878 A21 1.82442 -0.00486 0.01801 -0.10091 -0.08277 1.74164 A22 2.11915 0.00200 -0.00674 0.01823 0.01160 2.13075 A23 2.04791 -0.00166 0.01632 -0.04550 -0.02925 2.01866 A24 2.11612 -0.00035 -0.00958 0.02727 0.01762 2.13374 A25 2.11299 -0.00105 -0.00185 -0.00102 -0.00289 2.11010 A26 2.07928 0.00010 0.00596 -0.01355 -0.00760 2.07168 A27 2.09092 0.00095 -0.00412 0.01456 0.01044 2.10135 A28 1.99583 0.01336 0.01999 -0.01570 0.00394 1.99978 A29 2.03727 -0.01631 0.02590 -0.08630 -0.06075 1.97652 A30 2.25008 0.00296 -0.04590 0.10207 0.05582 2.30590 A31 1.95276 0.00019 -0.00203 0.01049 0.00839 1.96115 A32 1.89814 -0.00108 0.00708 -0.02990 -0.02285 1.87529 A33 1.94643 0.00033 0.00036 0.00310 0.00335 1.94978 A34 1.88567 0.00018 -0.00204 0.00261 0.00058 1.88626 A35 1.88584 0.00041 -0.00198 0.01657 0.01446 1.90030 A36 1.89321 -0.00002 -0.00159 -0.00299 -0.00465 1.88856 A37 1.94726 0.00035 0.00023 0.00361 0.00373 1.95098 A38 1.89796 -0.00124 0.00676 -0.02977 -0.02304 1.87492 A39 1.95210 0.00018 -0.00179 0.00987 0.00801 1.96011 A40 1.89272 0.00004 -0.00138 -0.00338 -0.00483 1.88789 A41 1.88589 0.00043 -0.00195 0.01667 0.01459 1.90048 A42 1.88611 0.00024 -0.00205 0.00287 0.00083 1.88694 D1 2.05545 0.00042 -0.00205 0.02435 0.02221 2.07767 D2 -1.08611 0.00040 -0.00193 0.02897 0.02701 -1.05910 D3 -2.05090 -0.00034 0.00047 -0.00804 -0.00754 -2.05843 D4 1.09072 -0.00035 0.00059 -0.00343 -0.00274 1.08798 D5 0.00156 -0.00002 -0.00069 0.00694 0.00621 0.00777 D6 -3.14000 -0.00003 -0.00056 0.01155 0.01100 -3.12900 D7 1.11175 0.00002 0.00093 -0.00250 -0.00150 1.11025 D8 -3.08985 -0.00035 0.00175 -0.01227 -0.01052 -3.10037 D9 -1.00281 -0.00087 0.00463 -0.03340 -0.02875 -1.03156 D10 -1.06370 0.00112 -0.00208 0.03256 0.03049 -1.03321 D11 1.01788 0.00075 -0.00126 0.02279 0.02148 1.03936 D12 3.10492 0.00022 0.00163 0.00167 0.00325 3.10817 D13 -3.11289 0.00026 -0.00434 0.02924 0.02494 -3.08795 D14 -1.03131 -0.00011 -0.00352 0.01947 0.01592 -1.01538 D15 1.05573 -0.00063 -0.00064 -0.00165 -0.00231 1.05343 D16 1.00135 0.00073 -0.00427 0.02915 0.02485 1.02620 D17 3.08818 0.00019 -0.00142 0.00791 0.00647 3.09465 D18 -1.11340 -0.00021 -0.00068 -0.00181 -0.00257 -1.11597 D19 -3.10460 -0.00009 -0.00140 -0.00433 -0.00567 -3.11027 D20 -1.01777 -0.00063 0.00145 -0.02556 -0.02404 -1.04182 D21 1.06383 -0.00103 0.00219 -0.03528 -0.03308 1.03075 D22 -1.05560 0.00068 0.00083 -0.00062 0.00022 -1.05538 D23 1.03123 0.00015 0.00368 -0.02185 -0.01815 1.01308 D24 3.11283 -0.00025 0.00442 -0.03158 -0.02719 3.08564 D25 -3.13535 0.00042 -0.00055 0.01654 0.01600 -3.11935 D26 0.00320 0.00053 0.00029 0.00543 0.00571 0.00892 D27 0.00621 0.00044 -0.00067 0.01197 0.01125 0.01747 D28 -3.13842 0.00055 0.00017 0.00086 0.00096 -3.13745 D29 3.13616 -0.00060 -0.00065 -0.01069 -0.01130 3.12487 D30 -0.00302 -0.00012 0.00015 -0.00267 -0.00247 -0.00549 D31 -0.00540 -0.00062 -0.00053 -0.00612 -0.00654 -0.01195 D32 3.13860 -0.00014 0.00027 0.00191 0.00228 3.14088 D33 -0.00774 0.00031 0.00255 -0.03058 -0.02830 -0.03604 D34 -3.14013 0.00041 -0.00013 -0.00168 -0.00179 3.14126 D35 3.13693 0.00020 0.00169 -0.01926 -0.01775 3.11919 D36 0.00454 0.00031 -0.00098 0.00964 0.00876 0.01330 D37 0.00794 -0.00085 -0.00307 0.04077 0.03770 0.04564 D38 2.15864 0.00563 -0.00659 0.10372 0.09712 2.25576 D39 -2.10772 -0.00083 0.00202 0.00633 0.00808 -2.09964 D40 3.14063 -0.00096 -0.00052 0.01308 0.01271 -3.12985 D41 -0.99186 0.00552 -0.00404 0.07604 0.07212 -0.91973 D42 1.02498 -0.00094 0.00458 -0.02136 -0.01692 1.00806 D43 -0.00717 0.00067 0.00190 -0.03514 -0.03323 -0.04040 D44 3.13330 0.00025 0.00294 -0.04422 -0.04115 3.09216 D45 -2.19223 -0.00180 0.01348 -0.09838 -0.08467 -2.27690 D46 0.94825 -0.00222 0.01452 -0.10746 -0.09259 0.85566 D47 2.14059 -0.00024 -0.00191 -0.02197 -0.02415 2.11643 D48 -1.00212 -0.00066 -0.00087 -0.03105 -0.03207 -1.03420 D49 0.34695 0.00013 -0.01499 0.15910 0.14380 0.49075 D50 -2.79300 -0.00290 -0.01840 0.11909 0.10039 -2.69261 D51 2.57599 0.00076 -0.00637 0.17353 0.16805 2.74404 D52 -0.56396 -0.00226 -0.00978 0.13353 0.12464 -0.43932 D53 -1.73029 0.00350 -0.00951 0.19423 0.18412 -1.54616 D54 1.41295 0.00048 -0.01293 0.15423 0.14071 1.55366 D55 0.00617 0.00005 -0.00019 0.01920 0.01915 0.02532 D56 -3.13785 -0.00043 -0.00098 0.01108 0.01015 -3.12770 D57 -3.13426 0.00049 -0.00126 0.02868 0.02762 -3.10664 D58 0.00491 0.00001 -0.00204 0.02057 0.01862 0.02353 Item Value Threshold Converged? Maximum Force 0.234508 0.000450 NO RMS Force 0.021879 0.000300 NO Maximum Displacement 0.542310 0.001800 NO RMS Displacement 0.065280 0.001200 NO Predicted change in Energy=-3.467631D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019717 0.008363 -0.013920 2 6 0 0.019243 -0.017889 1.472952 3 6 0 1.256078 -0.029170 2.195655 4 6 0 1.280295 -0.078817 3.550178 5 6 0 0.025060 -0.078415 4.357901 6 6 0 -1.233630 -0.081528 3.550156 7 6 0 -1.219850 -0.038132 2.197221 8 1 0 -2.148948 -0.028652 1.639356 9 1 0 -2.157131 -0.129647 4.118926 10 7 0 -0.018240 -1.245816 5.423236 11 8 0 1.077695 -1.612073 5.820744 12 8 0 -1.142947 -1.576265 5.724335 13 1 0 0.011214 0.795249 5.035682 14 1 0 2.211567 -0.088002 4.104732 15 1 0 2.180912 -0.009529 1.628828 16 6 0 -0.684551 -1.253976 -0.586625 17 1 0 -1.743786 -1.299608 -0.314294 18 1 0 -0.616502 -1.201194 -1.676577 19 1 0 -0.194638 -2.174855 -0.257851 20 6 0 -0.664586 1.304607 -0.533356 21 1 0 -0.162477 2.204026 -0.165532 22 1 0 -0.594575 1.297140 -1.624455 23 1 0 -1.723512 1.353288 -0.260618 24 1 0 1.053637 0.007930 -0.374677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487105 0.000000 3 C 2.532237 1.432546 0.000000 4 C 3.781462 2.430808 1.355649 0.000000 5 C 4.372685 2.885589 2.488601 1.492660 0.000000 6 C 3.779101 2.426627 2.834795 2.513927 1.495580 7 C 2.535317 1.435383 2.475945 2.843039 2.493984 8 H 2.727233 2.174594 3.450170 3.925999 3.481275 9 H 4.673129 3.427867 3.919064 3.484531 2.195835 10 N 5.580061 4.136902 3.677145 2.560553 1.581026 11 O 6.147230 4.750267 3.959630 2.747251 2.366444 12 O 6.065509 4.674770 4.538767 3.583491 2.339858 13 H 5.110553 3.654354 3.208599 2.140393 1.105834 14 H 4.666561 3.425998 2.135648 1.083920 2.201136 15 H 2.714721 2.167298 1.084895 2.123086 3.478546 16 C 1.554826 2.503018 3.606560 4.728082 5.131650 17 H 2.216067 2.818746 4.112547 5.056633 5.142911 18 H 2.152262 3.424021 4.458069 5.672437 6.171480 19 H 2.207236 2.773794 3.567665 4.590195 5.074298 20 C 1.555099 2.498378 3.593802 4.729871 5.129596 21 H 2.208420 2.766687 3.546078 4.593415 5.070123 22 H 2.152237 3.420527 4.447163 5.673202 6.169658 23 H 2.215520 2.814709 4.101515 5.059243 5.141788 24 H 1.095052 2.117634 2.578559 3.932351 4.843833 6 7 8 9 10 6 C 0.000000 7 C 1.353701 0.000000 8 H 2.119378 1.083756 0.000000 9 H 1.085665 2.140052 2.481640 0.000000 10 N 2.518167 3.648225 4.509896 2.742611 0.000000 11 O 3.583344 4.570111 5.513842 3.944346 1.221978 12 O 2.639983 3.848675 4.482655 2.387176 1.210298 13 H 2.127243 3.204201 4.108546 2.529347 2.077743 14 H 3.489553 3.926284 5.009560 4.368920 2.837434 15 H 3.918646 3.448053 4.329915 5.003363 4.556557 16 C 4.334638 3.084578 2.932723 5.057156 6.046691 17 H 4.083865 2.858940 2.365636 4.603597 5.991632 18 H 5.380822 4.089383 3.836490 6.091766 7.125115 19 H 4.467935 3.412335 3.467695 5.214445 5.759252 20 C 4.349743 3.093108 2.949846 5.092005 6.511791 21 H 4.491934 3.424604 3.491209 5.270793 6.569364 22 H 5.393118 4.096233 3.850488 6.120762 7.514568 23 H 4.101302 2.868919 2.387604 4.644085 6.478386 24 H 4.543558 3.433005 3.783414 5.524530 6.027985 11 12 13 14 15 11 O 0.000000 12 O 2.223022 0.000000 13 H 2.747526 2.725877 0.000000 14 H 2.559913 4.011334 2.547225 0.000000 15 H 4.621406 5.502352 4.118484 2.477337 0.000000 16 C 6.654933 6.335788 6.024430 5.635231 3.829852 17 H 6.759961 6.074749 6.007553 6.053148 4.565445 18 H 7.697334 7.429086 7.030949 6.531516 4.491247 19 H 6.235774 6.086390 6.073335 5.401566 3.727122 20 C 7.205356 6.905574 5.632969 5.632360 3.807736 21 H 7.206673 7.066997 5.391424 5.396724 3.689312 22 H 8.166455 7.909606 6.706437 6.528141 4.471528 23 H 7.322778 6.688721 5.601024 6.051317 4.546625 24 H 6.403767 6.673275 5.565834 4.627646 2.298932 16 17 18 19 20 16 C 0.000000 17 H 1.094634 0.000000 18 H 1.093349 1.770952 0.000000 19 H 1.093676 1.780198 1.771657 0.000000 20 C 2.559215 2.827472 2.754688 3.521848 0.000000 21 H 3.522450 3.846832 3.752988 4.379972 1.093783 22 H 2.755608 3.127348 2.498974 3.752640 1.093368 23 H 2.825516 2.653516 3.123426 3.845160 1.094569 24 H 2.158385 3.088508 2.438501 2.517218 2.158435 21 22 23 24 21 H 0.000000 22 H 1.771329 0.000000 23 H 1.780345 1.771356 0.000000 24 H 2.519030 2.437337 3.087970 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.701961 0.354119 0.254408 2 6 0 1.251353 0.271031 -0.062314 3 6 0 0.440126 1.451669 -0.048425 4 6 0 -0.889135 1.396370 -0.308789 5 6 0 -1.565918 0.114999 -0.666681 6 6 0 -0.673333 -1.084908 -0.650132 7 6 0 0.649743 -0.993150 -0.378912 8 1 0 1.273905 -1.879088 -0.386869 9 1 0 -1.157125 -2.033685 -0.860930 10 7 0 -2.853944 -0.162379 0.207214 11 8 0 -3.415028 0.842181 0.618642 12 8 0 -3.122340 -1.338691 0.302480 13 1 0 -2.031403 0.198956 -1.666253 14 1 0 -1.510202 2.284673 -0.300057 15 1 0 0.915658 2.397309 0.189547 16 6 0 3.041746 -0.503434 1.506060 17 1 0 2.858249 -1.570107 1.342470 18 1 0 4.106656 -0.370591 1.715181 19 1 0 2.477752 -0.178012 2.384773 20 6 0 3.550440 -0.095716 -0.968729 21 1 0 3.347409 0.517731 -1.851238 22 1 0 4.603057 0.029919 -0.701024 23 1 0 3.387244 -1.147701 -1.223243 24 1 0 2.963444 1.393450 0.479256 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2319844 0.4813517 0.4532936 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.6485882627 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.40D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002654 0.001907 -0.004180 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.982275921 A.U. after 16 cycles NFock= 16 Conv=0.36D-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 -0.002452997 -0.001024627 -0.001763052 2 6 0.000329127 0.000357825 0.004127467 3 6 -0.002314119 0.001101196 -0.004926538 4 6 -0.003309266 0.000691745 0.013550639 5 6 -0.003299404 0.003765720 -0.017360112 6 6 0.003201420 -0.000189575 0.011906725 7 6 0.003324957 0.002198980 -0.005730465 8 1 -0.000895320 -0.000199893 0.000830934 9 1 -0.001032071 -0.000264345 -0.002728249 10 7 0.014126714 0.006595461 -0.006999403 11 8 -0.018068346 -0.001924031 0.001586832 12 8 0.004712611 -0.010065694 0.011205013 13 1 0.001600944 0.000745045 -0.002858483 14 1 0.002110538 -0.002115655 -0.000692714 15 1 0.000949520 0.000051598 0.000583605 16 6 0.000601933 0.000546585 -0.000932841 17 1 0.000397164 0.000269431 -0.000040707 18 1 -0.000544569 -0.000844836 -0.000661728 19 1 -0.000127535 -0.000020541 0.000213128 20 6 0.000483113 -0.000093414 -0.000628362 21 1 -0.000144074 0.000008536 0.000192930 22 1 -0.000475425 0.000748581 -0.000628370 23 1 0.000338044 -0.000297359 0.000006474 24 1 0.000487043 -0.000040730 0.001747276 ------------------------------------------------------------------- Cartesian Forces: Max 0.018068346 RMS 0.004852089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019815772 RMS 0.003186570 Search for a local minimum. Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.28D-02 DEPred=-3.47D-02 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 4.2426D-01 1.5079D+00 Trust test= 6.56D-01 RLast= 5.03D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00231 0.00231 0.00243 0.00455 Eigenvalues --- 0.01426 0.02074 0.02101 0.02109 0.02120 Eigenvalues --- 0.02132 0.02149 0.02150 0.03921 0.04762 Eigenvalues --- 0.05035 0.05222 0.05225 0.05569 0.05794 Eigenvalues --- 0.05797 0.06877 0.07335 0.15752 0.15993 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.16606 0.17925 Eigenvalues --- 0.18254 0.19692 0.21991 0.23391 0.23654 Eigenvalues --- 0.25000 0.25404 0.28422 0.28481 0.29301 Eigenvalues --- 0.30092 0.33825 0.34056 0.34061 0.34067 Eigenvalues --- 0.34069 0.34192 0.34193 0.34958 0.35030 Eigenvalues --- 0.35099 0.35144 0.35153 0.41728 0.42022 Eigenvalues --- 0.45496 0.46181 0.46431 0.51788 0.81191 Eigenvalues --- 1.14440 RFO step: Lambda=-6.15623784D-03 EMin= 2.28295688D-03 Quartic linear search produced a step of -0.12228. Iteration 1 RMS(Cart)= 0.05765458 RMS(Int)= 0.00819144 Iteration 2 RMS(Cart)= 0.00913363 RMS(Int)= 0.00024810 Iteration 3 RMS(Cart)= 0.00021460 RMS(Int)= 0.00012898 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81022 0.00248 0.00160 0.00914 0.01073 2.82095 R2 2.93819 0.00041 -0.00080 0.00062 -0.00018 2.93801 R3 2.93871 0.00057 -0.00081 0.00105 0.00024 2.93895 R4 2.06935 -0.00011 0.00011 -0.00004 0.00006 2.06941 R5 2.70712 -0.00101 -0.00086 -0.00280 -0.00364 2.70348 R6 2.71248 -0.00193 -0.00022 -0.00536 -0.00556 2.70692 R7 2.56180 0.00356 0.00067 0.00954 0.01021 2.57202 R8 2.05015 0.00051 0.00003 0.00153 0.00156 2.05171 R9 2.82072 -0.00666 -0.00206 -0.01960 -0.02167 2.79905 R10 2.04831 0.00148 -0.00013 0.00416 0.00402 2.05233 R11 2.82624 -0.00512 -0.00226 -0.01631 -0.01859 2.80765 R12 2.98771 0.00787 -0.00823 0.02529 0.01706 3.00477 R13 2.08972 -0.00118 -0.00017 -0.00391 -0.00409 2.08564 R14 2.55813 0.00416 0.00009 0.01147 0.01155 2.56968 R15 2.05161 -0.00054 0.00011 -0.00143 -0.00132 2.05029 R16 2.04800 0.00034 0.00007 0.00113 0.00121 2.04921 R17 2.30920 -0.01511 -0.02657 0.01849 -0.00807 2.30113 R18 2.28713 0.00116 -0.00387 0.00938 0.00551 2.29264 R19 2.06856 -0.00041 0.00011 -0.00095 -0.00084 2.06772 R20 2.06613 0.00059 0.00010 0.00167 0.00177 2.06790 R21 2.06675 0.00002 0.00006 0.00018 0.00024 2.06699 R22 2.06695 0.00001 0.00007 0.00013 0.00020 2.06715 R23 2.06617 0.00059 0.00010 0.00168 0.00178 2.06795 R24 2.06844 -0.00034 0.00010 -0.00077 -0.00067 2.06777 A1 1.93243 0.00095 0.00133 0.00853 0.00982 1.94225 A2 1.92681 0.00034 0.00163 0.00516 0.00673 1.93354 A3 1.90677 -0.00133 -0.00290 -0.02163 -0.02450 1.88226 A4 1.93306 -0.00072 0.00117 0.00339 0.00448 1.93754 A5 1.88179 0.00027 -0.00078 0.00174 0.00098 1.88276 A6 1.88153 0.00046 -0.00072 0.00207 0.00135 1.88288 A7 2.09934 -0.00054 -0.00012 -0.00305 -0.00316 2.09617 A8 2.10021 0.00102 0.00008 0.00291 0.00299 2.10320 A9 2.08363 -0.00049 0.00004 0.00011 0.00014 2.08376 A10 2.11739 0.00003 -0.00008 0.00063 0.00054 2.11793 A11 2.06267 0.00100 0.00099 0.00594 0.00694 2.06961 A12 2.10305 -0.00104 -0.00090 -0.00660 -0.00750 2.09555 A13 2.12427 -0.00156 -0.00113 -0.00950 -0.01075 2.11352 A14 2.12569 -0.00093 -0.00154 -0.00579 -0.00739 2.11830 A15 2.03271 0.00249 0.00272 0.01597 0.01863 2.05134 A16 1.99927 0.00393 0.00235 0.01893 0.02155 2.02082 A17 1.96867 -0.00653 -0.00304 -0.02932 -0.03250 1.93617 A18 1.92028 -0.00170 0.00044 -0.02382 -0.02334 1.89694 A19 1.91701 0.00389 -0.00479 0.02714 0.02243 1.93944 A20 1.89878 -0.00137 -0.00429 -0.00415 -0.00861 1.89017 A21 1.74164 0.00142 0.01012 0.00967 0.01941 1.76106 A22 2.13075 -0.00207 -0.00142 -0.01140 -0.01290 2.11785 A23 2.01866 0.00397 0.00358 0.02351 0.02707 2.04574 A24 2.13374 -0.00190 -0.00215 -0.01199 -0.01416 2.11958 A25 2.11010 0.00014 0.00035 0.00130 0.00162 2.11172 A26 2.07168 0.00113 0.00093 0.00647 0.00739 2.07907 A27 2.10135 -0.00128 -0.00128 -0.00788 -0.00916 2.09220 A28 1.99978 0.00376 -0.00048 0.01762 0.01668 2.01646 A29 1.97652 0.01604 0.00743 0.05541 0.06238 2.03890 A30 2.30590 -0.01982 -0.00683 -0.07598 -0.08327 2.22264 A31 1.96115 -0.00067 -0.00103 -0.00563 -0.00666 1.95449 A32 1.87529 0.00167 0.00279 0.01231 0.01510 1.89039 A33 1.94978 -0.00017 -0.00041 -0.00150 -0.00193 1.94785 A34 1.88626 -0.00049 -0.00007 -0.00195 -0.00200 1.88425 A35 1.90030 0.00014 -0.00177 -0.00331 -0.00511 1.89519 A36 1.88856 -0.00047 0.00057 0.00046 0.00101 1.88958 A37 1.95098 -0.00011 -0.00046 -0.00108 -0.00156 1.94942 A38 1.87492 0.00146 0.00282 0.01103 0.01385 1.88877 A39 1.96011 -0.00070 -0.00098 -0.00573 -0.00672 1.95339 A40 1.88789 -0.00040 0.00059 0.00082 0.00139 1.88928 A41 1.90048 0.00014 -0.00178 -0.00308 -0.00489 1.89559 A42 1.88694 -0.00039 -0.00010 -0.00156 -0.00165 1.88530 D1 2.07767 -0.00005 -0.00272 -0.01688 -0.01963 2.05804 D2 -1.05910 0.00014 -0.00330 -0.01014 -0.01347 -1.07257 D3 -2.05843 -0.00008 0.00092 -0.00312 -0.00218 -2.06062 D4 1.08798 0.00012 0.00034 0.00363 0.00397 1.09195 D5 0.00777 -0.00013 -0.00076 -0.01073 -0.01147 -0.00370 D6 -3.12900 0.00007 -0.00135 -0.00398 -0.00531 -3.13431 D7 1.11025 0.00038 0.00018 0.00750 0.00770 1.11795 D8 -3.10037 0.00045 0.00129 0.00971 0.01100 -3.08937 D9 -1.03156 0.00082 0.00352 0.01710 0.02063 -1.01093 D10 -1.03321 -0.00021 -0.00373 -0.00736 -0.01109 -1.04430 D11 1.03936 -0.00014 -0.00263 -0.00515 -0.00780 1.03156 D12 3.10817 0.00023 -0.00040 0.00224 0.00183 3.11000 D13 -3.08795 -0.00052 -0.00305 -0.01281 -0.01585 -3.10380 D14 -1.01538 -0.00045 -0.00195 -0.01059 -0.01255 -1.02794 D15 1.05343 -0.00008 0.00028 -0.00320 -0.00292 1.05050 D16 1.02620 -0.00100 -0.00304 -0.01382 -0.01686 1.00934 D17 3.09465 -0.00064 -0.00079 -0.00654 -0.00733 3.08732 D18 -1.11597 -0.00059 0.00031 -0.00474 -0.00444 -1.12041 D19 -3.11027 -0.00005 0.00069 0.00295 0.00364 -3.10663 D20 -1.04182 0.00031 0.00294 0.01022 0.01317 -1.02864 D21 1.03075 0.00036 0.00405 0.01202 0.01606 1.04680 D22 -1.05538 0.00015 -0.00003 0.00819 0.00817 -1.04721 D23 1.01308 0.00051 0.00222 0.01547 0.01770 1.03078 D24 3.08564 0.00056 0.00332 0.01726 0.02058 3.10623 D25 -3.11935 0.00005 -0.00196 0.00604 0.00410 -3.11525 D26 0.00892 0.00023 -0.00070 0.00300 0.00232 0.01124 D27 0.01747 -0.00014 -0.00138 -0.00063 -0.00198 0.01548 D28 -3.13745 0.00004 -0.00012 -0.00367 -0.00376 -3.14121 D29 3.12487 -0.00070 0.00138 -0.01531 -0.01395 3.11092 D30 -0.00549 0.00007 0.00030 -0.00383 -0.00348 -0.00897 D31 -0.01195 -0.00051 0.00080 -0.00862 -0.00782 -0.01977 D32 3.14088 0.00027 -0.00028 0.00286 0.00264 -3.13966 D33 -0.03604 0.00039 0.00346 0.00826 0.01168 -0.02436 D34 3.14126 0.00016 0.00022 -0.01558 -0.01522 3.12604 D35 3.11919 0.00019 0.00217 0.01127 0.01336 3.13255 D36 0.01330 -0.00004 -0.00107 -0.01257 -0.01353 -0.00023 D37 0.04564 0.00007 -0.00461 -0.00615 -0.01078 0.03486 D38 2.25576 0.00316 -0.01188 0.02228 0.01010 2.26586 D39 -2.09964 0.00034 -0.00099 0.00410 0.00336 -2.09628 D40 -3.12985 0.00023 -0.00155 0.01609 0.01464 -3.11521 D41 -0.91973 0.00331 -0.00882 0.04453 0.03552 -0.88421 D42 1.00806 0.00049 0.00207 0.02634 0.02877 1.03683 D43 -0.04040 -0.00071 0.00406 -0.00303 0.00115 -0.03925 D44 3.09216 -0.00060 0.00503 0.01169 0.01698 3.10913 D45 -2.27690 0.00165 0.01035 -0.00180 0.00827 -2.26862 D46 0.85566 0.00176 0.01132 0.01293 0.02410 0.87976 D47 2.11643 -0.00119 0.00295 -0.02397 -0.02095 2.09549 D48 -1.03420 -0.00108 0.00392 -0.00925 -0.00512 -1.03932 D49 0.49075 -0.00224 -0.01758 -0.18032 -0.19786 0.29289 D50 -2.69261 -0.00310 -0.01228 -0.24501 -0.25721 -2.94982 D51 2.74404 0.00106 -0.02055 -0.15572 -0.17665 2.56739 D52 -0.43932 0.00020 -0.01524 -0.22041 -0.23600 -0.67532 D53 -1.54616 0.00157 -0.02251 -0.14627 -0.16851 -1.71467 D54 1.55366 0.00071 -0.01721 -0.21096 -0.22786 1.32581 D55 0.02532 0.00086 -0.00234 0.00992 0.00749 0.03281 D56 -3.12770 0.00009 -0.00124 -0.00166 -0.00295 -3.13064 D57 -3.10664 0.00071 -0.00338 -0.00596 -0.00921 -3.11585 D58 0.02353 -0.00006 -0.00228 -0.01754 -0.01965 0.00388 Item Value Threshold Converged? Maximum Force 0.019816 0.000450 NO RMS Force 0.003187 0.000300 NO Maximum Displacement 0.468857 0.001800 NO RMS Displacement 0.063108 0.001200 NO Predicted change in Energy=-2.485075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014923 0.012626 -0.013680 2 6 0 0.003838 -0.007078 1.478932 3 6 0 1.236140 -0.022468 2.205474 4 6 0 1.255703 -0.071175 3.565514 5 6 0 -0.001367 -0.079349 4.348865 6 6 0 -1.257412 -0.078083 3.555273 7 6 0 -1.235681 -0.024323 2.196694 8 1 0 -2.167156 -0.014385 1.641566 9 1 0 -2.191862 -0.115282 4.105338 10 7 0 0.001430 -1.258778 5.415266 11 8 0 1.090941 -1.746765 5.655345 12 8 0 -1.049960 -1.495473 5.972443 13 1 0 -0.010044 0.802282 5.012750 14 1 0 2.191011 -0.097283 4.116892 15 1 0 2.167839 -0.008740 1.648215 16 6 0 -0.665129 -1.256660 -0.599879 17 1 0 -1.727624 -1.307556 -0.343438 18 1 0 -0.582677 -1.218323 -1.690380 19 1 0 -0.178103 -2.171897 -0.251233 20 6 0 -0.659014 1.306109 -0.553528 21 1 0 -0.166461 2.206695 -0.175475 22 1 0 -0.578445 1.303962 -1.644867 23 1 0 -1.720622 1.353056 -0.292583 24 1 0 1.059780 0.015924 -0.341509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492784 0.000000 3 C 2.533229 1.430618 0.000000 4 C 3.789088 2.434152 1.361052 0.000000 5 C 4.363545 2.870847 2.475639 1.481193 0.000000 6 C 3.790051 2.430428 2.835992 2.513145 1.485745 7 C 2.539907 1.432441 2.471837 2.843037 2.481613 8 H 2.738985 2.177090 3.449708 3.926928 3.467612 9 H 4.674673 3.425027 3.920369 3.489851 2.204283 10 N 5.575850 4.130554 3.654550 2.530846 1.590054 11 O 6.032506 4.653035 3.859521 2.683681 2.383339 12 O 6.264344 4.849479 4.646079 3.624640 2.396030 13 H 5.088141 3.625345 3.180250 2.111761 1.103671 14 H 4.670017 3.427928 2.137965 1.086048 2.204689 15 H 2.719817 2.170613 1.085720 2.124129 3.464672 16 C 1.554730 2.516033 3.606668 4.737664 5.129981 17 H 2.210903 2.830236 4.114888 5.070383 5.148414 18 H 2.164182 3.443204 4.462716 5.685068 6.173141 19 H 2.205863 2.777231 3.557462 4.586544 5.056768 20 C 1.555225 2.508930 3.601224 4.746531 5.136677 21 H 2.207491 2.768909 3.550405 4.605023 5.071776 22 H 2.163424 3.437442 4.458392 5.692378 6.178301 23 H 2.210578 2.821700 4.107894 5.076598 5.152733 24 H 1.095084 2.104650 2.553370 3.912901 4.809857 6 7 8 9 10 6 C 0.000000 7 C 1.359816 0.000000 8 H 2.119898 1.084394 0.000000 9 H 1.084967 2.136698 2.465961 0.000000 10 N 2.537380 3.662448 4.526819 2.798932 0.000000 11 O 3.565048 4.510239 5.452226 3.980083 1.217705 12 O 2.809758 4.056483 4.711501 2.587459 1.213215 13 H 2.110736 3.180509 4.084722 2.534886 2.100028 14 H 3.493909 3.928702 5.012757 4.382925 2.798055 15 H 3.920972 3.447466 4.335004 5.005577 4.521791 16 C 4.359487 3.108858 2.970422 5.076684 6.051964 17 H 4.114930 2.888073 2.409506 4.629109 6.012876 18 H 5.410387 4.118421 3.880967 6.115270 7.129727 19 H 4.476433 3.423871 3.491974 5.221552 5.742406 20 C 4.376792 3.109070 2.972648 5.106370 6.530033 21 H 4.508754 3.427515 3.498231 5.274390 6.579823 22 H 5.423329 4.117510 3.881068 6.138585 7.533218 23 H 4.131430 2.885973 2.410440 4.660450 6.508969 24 H 4.534658 3.422460 3.787694 5.510430 5.990444 11 12 13 14 15 11 O 0.000000 12 O 2.178797 0.000000 13 H 2.850042 2.698539 0.000000 14 H 2.509539 3.987718 2.540949 0.000000 15 H 4.498615 5.591382 4.089135 2.470372 0.000000 16 C 6.515506 6.587908 6.014148 5.634679 3.825825 17 H 6.642486 6.354911 6.007516 6.059291 4.563797 18 H 7.552478 7.682058 7.024436 6.532570 4.491620 19 H 6.056309 6.320746 6.048430 5.384908 3.713570 20 C 7.136701 7.112665 5.626585 5.648449 3.816752 21 H 7.156073 7.230734 5.377223 5.412061 3.699048 22 H 8.086216 8.129119 6.700644 6.544558 4.484379 23 H 7.272664 6.914800 5.601427 6.070241 4.554263 24 H 6.250625 6.826515 5.516428 4.601069 2.277588 16 17 18 19 20 16 C 0.000000 17 H 1.094189 0.000000 18 H 1.094285 1.770062 0.000000 19 H 1.093804 1.776683 1.773168 0.000000 20 C 2.563195 2.831486 2.769661 3.524086 0.000000 21 H 3.524715 3.849078 3.768146 4.379263 1.093886 22 H 2.767002 3.135978 2.522700 3.766176 1.094311 23 H 2.831804 2.661107 3.140183 3.847904 1.094215 24 H 2.159058 3.085648 2.457739 2.515365 2.159579 21 22 23 24 21 H 0.000000 22 H 1.773068 0.000000 23 H 1.777028 1.770776 0.000000 24 H 2.516091 2.457960 3.085604 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.709592 0.363476 0.220913 2 6 0 1.256453 0.242405 -0.098668 3 6 0 0.443980 1.415531 -0.200313 4 6 0 -0.889434 1.333000 -0.460423 5 6 0 -1.546596 0.023699 -0.679054 6 6 0 -0.670157 -1.168979 -0.549391 7 6 0 0.659500 -1.045151 -0.292919 8 1 0 1.279032 -1.931558 -0.213090 9 1 0 -1.134282 -2.141673 -0.674315 10 7 0 -2.845390 -0.118435 0.227148 11 8 0 -3.278730 0.921119 0.690126 12 8 0 -3.351068 -1.219438 0.290200 13 1 0 -1.994187 0.016780 -1.687868 14 1 0 -1.509250 2.222578 -0.523517 15 1 0 0.910092 2.384676 -0.051025 16 6 0 3.053132 -0.343104 1.562520 17 1 0 2.881878 -1.422650 1.512488 18 1 0 4.113890 -0.179254 1.775607 19 1 0 2.469691 0.064317 2.393189 20 6 0 3.578710 -0.194582 -0.941812 21 1 0 3.370896 0.319513 -1.884736 22 1 0 4.631418 -0.034850 -0.689210 23 1 0 3.424810 -1.268005 -1.088051 24 1 0 2.941054 1.427959 0.332762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2440199 0.4744904 0.4500629 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.2371337802 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999030 0.043760 0.000256 0.004919 Ang= 5.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.983700471 A.U. after 17 cycles NFock= 17 Conv=0.34D-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 0.000893611 -0.000378670 -0.001687976 2 6 -0.000913681 -0.000492365 0.000728705 3 6 0.000468798 0.001718099 0.000002735 4 6 0.000473649 -0.001252036 0.000694396 5 6 -0.002702328 -0.000216613 -0.006594374 6 6 0.001314985 -0.002210958 0.002599433 7 6 0.000530015 0.001170950 -0.000204178 8 1 -0.000225225 0.000213450 0.000208978 9 1 -0.000603792 -0.001312197 0.000500761 10 7 0.006216838 -0.001757697 0.015131071 11 8 -0.002453991 0.001586786 -0.005530772 12 8 -0.002442743 0.003379048 -0.008122325 13 1 0.000084330 0.000222161 0.001016043 14 1 -0.000382046 -0.001216209 -0.000602558 15 1 0.000007402 0.000389051 0.000144288 16 6 -0.000176258 0.000209530 0.000944619 17 1 -0.000245369 0.000175156 -0.000089267 18 1 0.000160189 0.000179973 0.000294225 19 1 0.000071544 -0.000034736 -0.000113180 20 6 -0.000152906 -0.000090645 0.000828631 21 1 0.000070754 0.000019181 -0.000113033 22 1 0.000133581 -0.000142325 0.000260960 23 1 -0.000212955 -0.000147277 -0.000153286 24 1 0.000085597 -0.000011658 -0.000143895 ------------------------------------------------------------------- Cartesian Forces: Max 0.015131071 RMS 0.002576175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009035727 RMS 0.001456882 Search for a local minimum. Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.42D-03 DEPred=-2.49D-03 R= 5.73D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 7.1352D-01 1.6448D+00 Trust test= 5.73D-01 RLast= 5.48D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00231 0.00231 0.00453 0.00483 Eigenvalues --- 0.01426 0.01976 0.02074 0.02105 0.02113 Eigenvalues --- 0.02132 0.02142 0.02150 0.03802 0.04710 Eigenvalues --- 0.04945 0.05267 0.05279 0.05659 0.05704 Eigenvalues --- 0.05714 0.06578 0.07297 0.15328 0.15977 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16058 0.16777 0.18116 Eigenvalues --- 0.18596 0.19152 0.21993 0.23371 0.24411 Eigenvalues --- 0.25007 0.25519 0.28478 0.28521 0.30049 Eigenvalues --- 0.33299 0.33835 0.34056 0.34063 0.34069 Eigenvalues --- 0.34137 0.34193 0.34193 0.35005 0.35043 Eigenvalues --- 0.35098 0.35149 0.35480 0.41748 0.42142 Eigenvalues --- 0.45481 0.46380 0.46440 0.52727 0.81135 Eigenvalues --- 1.13599 RFO step: Lambda=-2.76643847D-03 EMin= 1.66547759D-03 Quartic linear search produced a step of -0.30761. Iteration 1 RMS(Cart)= 0.03126688 RMS(Int)= 0.01209753 Iteration 2 RMS(Cart)= 0.01179353 RMS(Int)= 0.00579453 Iteration 3 RMS(Cart)= 0.00036903 RMS(Int)= 0.00578272 Iteration 4 RMS(Cart)= 0.00000933 RMS(Int)= 0.00578272 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00578272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82095 -0.00003 -0.00330 0.00376 0.00046 2.82141 R2 2.93801 -0.00073 0.00006 0.00236 0.00241 2.94043 R3 2.93895 -0.00052 -0.00007 0.00350 0.00343 2.94237 R4 2.06941 0.00012 -0.00002 -0.00054 -0.00056 2.06885 R5 2.70348 0.00015 0.00112 0.00270 0.00385 2.70732 R6 2.70692 -0.00013 0.00171 -0.00153 0.00020 2.70712 R7 2.57202 -0.00045 -0.00314 0.00438 0.00123 2.57325 R8 2.05171 -0.00006 -0.00048 0.00128 0.00080 2.05251 R9 2.79905 -0.00016 0.00667 -0.00813 -0.00149 2.79756 R10 2.05233 -0.00060 -0.00124 0.00368 0.00244 2.05478 R11 2.80765 -0.00281 0.00572 -0.00820 -0.00251 2.80514 R12 3.00477 -0.00139 -0.00525 0.04871 0.04347 3.04823 R13 2.08564 0.00079 0.00126 -0.00154 -0.00028 2.08535 R14 2.56968 -0.00035 -0.00355 0.00738 0.00383 2.57351 R15 2.05029 0.00082 0.00041 -0.00040 0.00001 2.05030 R16 2.04921 0.00009 -0.00037 0.00089 0.00052 2.04973 R17 2.30113 -0.00392 0.00248 0.00318 0.00567 2.30680 R18 2.29264 -0.00227 -0.00170 0.00734 0.00564 2.29829 R19 2.06772 0.00021 0.00026 -0.00125 -0.00099 2.06673 R20 2.06790 -0.00028 -0.00054 0.00101 0.00046 2.06836 R21 2.06699 0.00002 -0.00007 -0.00012 -0.00020 2.06679 R22 2.06715 0.00001 -0.00006 -0.00021 -0.00027 2.06688 R23 2.06795 -0.00025 -0.00055 0.00108 0.00053 2.06848 R24 2.06777 0.00016 0.00021 -0.00114 -0.00094 2.06683 A1 1.94225 -0.00040 -0.00302 0.00325 0.00025 1.94251 A2 1.93354 -0.00022 -0.00207 -0.00105 -0.00309 1.93045 A3 1.88226 0.00028 0.00754 -0.01534 -0.00781 1.87446 A4 1.93754 0.00016 -0.00138 -0.00001 -0.00137 1.93617 A5 1.88276 0.00017 -0.00030 0.00672 0.00640 1.88916 A6 1.88288 0.00005 -0.00041 0.00628 0.00585 1.88873 A7 2.09617 -0.00007 0.00097 -0.00422 -0.00325 2.09292 A8 2.10320 -0.00029 -0.00092 0.00132 0.00040 2.10360 A9 2.08376 0.00035 -0.00004 0.00277 0.00268 2.08645 A10 2.11793 -0.00061 -0.00017 -0.00021 -0.00044 2.11748 A11 2.06961 0.00042 -0.00213 0.00499 0.00285 2.07247 A12 2.09555 0.00019 0.00231 -0.00494 -0.00264 2.09291 A13 2.11352 -0.00061 0.00331 -0.01100 -0.00774 2.10578 A14 2.11830 0.00000 0.00227 -0.00187 0.00048 2.11877 A15 2.05134 0.00061 -0.00573 0.01295 0.00729 2.05862 A16 2.02082 0.00143 -0.00663 0.01883 0.01192 2.03274 A17 1.93617 0.00195 0.01000 -0.01812 -0.00862 1.92755 A18 1.89694 -0.00022 0.00718 -0.02529 -0.01839 1.87855 A19 1.93944 -0.00300 -0.00690 0.03445 0.02748 1.96692 A20 1.89017 0.00039 0.00265 0.00865 0.01167 1.90184 A21 1.76106 -0.00085 -0.00597 -0.02574 -0.03189 1.72916 A22 2.11785 -0.00052 0.00397 -0.01261 -0.00874 2.10911 A23 2.04574 0.00010 -0.00833 0.01817 0.00988 2.05561 A24 2.11958 0.00041 0.00436 -0.00567 -0.00129 2.11829 A25 2.11172 -0.00008 -0.00050 0.00089 0.00032 2.11204 A26 2.07907 0.00034 -0.00227 0.00594 0.00365 2.08273 A27 2.09220 -0.00025 0.00282 -0.00718 -0.00438 2.08781 A28 2.01646 0.00062 -0.00513 0.03387 -0.00683 2.00963 A29 2.03890 -0.00904 -0.01919 0.03984 -0.01488 2.02402 A30 2.22264 0.00883 0.02561 -0.02666 -0.03969 2.18295 A31 1.95449 -0.00006 0.00205 -0.00408 -0.00203 1.95246 A32 1.89039 -0.00042 -0.00464 0.00476 0.00011 1.89050 A33 1.94785 0.00017 0.00059 0.00008 0.00069 1.94854 A34 1.88425 0.00014 0.00062 -0.00186 -0.00125 1.88300 A35 1.89519 0.00011 0.00157 0.00176 0.00335 1.89854 A36 1.88958 0.00006 -0.00031 -0.00065 -0.00095 1.88863 A37 1.94942 0.00012 0.00048 0.00053 0.00102 1.95045 A38 1.88877 -0.00035 -0.00426 0.00345 -0.00081 1.88796 A39 1.95339 0.00001 0.00207 -0.00407 -0.00200 1.95139 A40 1.88928 0.00004 -0.00043 -0.00045 -0.00087 1.88842 A41 1.89559 0.00010 0.00150 0.00206 0.00358 1.89917 A42 1.88530 0.00008 0.00051 -0.00152 -0.00102 1.88428 D1 2.05804 0.00014 0.00604 -0.00157 0.00452 2.06256 D2 -1.07257 0.00028 0.00414 0.01217 0.01628 -1.05629 D3 -2.06062 -0.00011 0.00067 0.00000 0.00070 -2.05992 D4 1.09195 0.00004 -0.00122 0.01374 0.01246 1.10442 D5 -0.00370 0.00000 0.00353 -0.00219 0.00138 -0.00231 D6 -3.13431 0.00014 0.00163 0.01155 0.01315 -3.12116 D7 1.11795 -0.00007 -0.00237 0.01329 0.01091 1.12886 D8 -3.08937 -0.00020 -0.00338 0.01160 0.00821 -3.08116 D9 -1.01093 -0.00029 -0.00634 0.01388 0.00753 -1.00340 D10 -1.04430 0.00039 0.00341 0.01230 0.01571 -1.02859 D11 1.03156 0.00026 0.00240 0.01061 0.01302 1.04458 D12 3.11000 0.00017 -0.00056 0.01289 0.01233 3.12233 D13 -3.10380 0.00013 0.00487 0.00061 0.00548 -3.09832 D14 -1.02794 0.00000 0.00386 -0.00108 0.00278 -1.02515 D15 1.05050 -0.00009 0.00090 0.00120 0.00210 1.05260 D16 1.00934 0.00034 0.00519 -0.01395 -0.00877 1.00057 D17 3.08732 0.00024 0.00225 -0.01199 -0.00974 3.07758 D18 -1.12041 0.00011 0.00137 -0.01408 -0.01271 -1.13312 D19 -3.10663 -0.00023 -0.00112 -0.01052 -0.01164 -3.11827 D20 -1.02864 -0.00033 -0.00405 -0.00855 -0.01261 -1.04126 D21 1.04680 -0.00045 -0.00494 -0.01064 -0.01558 1.03123 D22 -1.04721 0.00010 -0.00251 0.00143 -0.00107 -1.04828 D23 1.03078 0.00000 -0.00545 0.00340 -0.00205 1.02873 D24 3.10623 -0.00012 -0.00633 0.00131 -0.00501 3.10122 D25 -3.11525 0.00040 -0.00126 0.02117 0.01992 -3.09533 D26 0.01124 -0.00004 -0.00071 0.00833 0.00763 0.01887 D27 0.01548 0.00025 0.00061 0.00757 0.00826 0.02374 D28 -3.14121 -0.00019 0.00116 -0.00527 -0.00403 3.13794 D29 3.11092 -0.00004 0.00429 -0.02622 -0.02194 3.08898 D30 -0.00897 -0.00009 0.00107 -0.00700 -0.00601 -0.01498 D31 -0.01977 0.00011 0.00241 -0.01254 -0.01018 -0.02995 D32 -3.13966 0.00006 -0.00081 0.00668 0.00575 -3.13391 D33 -0.02436 -0.00098 -0.00359 -0.01826 -0.02170 -0.04606 D34 3.12604 -0.00082 0.00468 -0.02950 -0.02480 3.10125 D35 3.13255 -0.00053 -0.00411 -0.00532 -0.00932 3.12324 D36 -0.00023 -0.00038 0.00416 -0.01656 -0.01241 -0.01264 D37 0.03486 0.00134 0.00332 0.03204 0.03539 0.07025 D38 2.26586 0.00014 -0.00311 0.08013 0.07693 2.34279 D39 -2.09628 -0.00001 -0.00103 0.02724 0.02620 -2.07008 D40 -3.11521 0.00119 -0.00450 0.04279 0.03835 -3.07686 D41 -0.88421 -0.00002 -0.01093 0.09088 0.07989 -0.80433 D42 1.03683 -0.00016 -0.00885 0.03799 0.02916 1.06599 D43 -0.03925 -0.00098 -0.00035 -0.03697 -0.03732 -0.07657 D44 3.10913 -0.00069 -0.00522 -0.01907 -0.02432 3.08481 D45 -2.26862 -0.00223 -0.00255 -0.05906 -0.06171 -2.33033 D46 0.87976 -0.00195 -0.00741 -0.04117 -0.04871 0.83104 D47 2.09549 0.00003 0.00644 -0.05025 -0.04391 2.05157 D48 -1.03932 0.00032 0.00158 -0.03235 -0.03092 -1.07024 D49 0.29289 -0.00235 0.06086 -0.29784 -0.23222 0.06067 D50 -2.94982 0.00224 0.07912 0.15762 0.23239 -2.71742 D51 2.56739 -0.00127 0.05434 -0.25881 -0.19977 2.36762 D52 -0.67532 0.00332 0.07259 0.19666 0.26484 -0.41047 D53 -1.71467 -0.00242 0.05183 -0.24875 -0.19271 -1.90739 D54 1.32581 0.00217 0.07009 0.20671 0.27190 1.59771 D55 0.03281 0.00028 -0.00231 0.02792 0.02541 0.05822 D56 -3.13064 0.00034 0.00091 0.00871 0.00952 -3.12112 D57 -3.11585 -0.00003 0.00283 0.00935 0.01198 -3.10387 D58 0.00388 0.00003 0.00605 -0.00985 -0.00390 -0.00002 Item Value Threshold Converged? Maximum Force 0.009036 0.000450 NO RMS Force 0.001457 0.000300 NO Maximum Displacement 0.182701 0.001800 NO RMS Displacement 0.037314 0.001200 NO Predicted change in Energy=-2.173643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015965 0.010310 -0.007684 2 6 0 0.001178 0.007453 1.485267 3 6 0 1.235771 -0.003751 2.212007 4 6 0 1.255937 -0.060415 3.572384 5 6 0 -0.005717 -0.053810 4.346845 6 6 0 -1.264690 -0.076390 3.560735 7 6 0 -1.239812 -0.012230 2.200632 8 1 0 -2.172435 -0.010930 1.646809 9 1 0 -2.200917 -0.126516 4.106748 10 7 0 0.031835 -1.186681 5.494511 11 8 0 1.083165 -1.800680 5.583003 12 8 0 -1.048715 -1.592154 5.878109 13 1 0 0.000529 0.844074 4.988347 14 1 0 2.192072 -0.106392 4.123608 15 1 0 2.169009 0.007953 1.656457 16 6 0 -0.673024 -1.261092 -0.582127 17 1 0 -1.738195 -1.293498 -0.336231 18 1 0 -0.580203 -1.239739 -1.672506 19 1 0 -0.199308 -2.176621 -0.216642 20 6 0 -0.653156 1.303267 -0.559866 21 1 0 -0.163781 2.205755 -0.182633 22 1 0 -0.562205 1.295594 -1.650646 23 1 0 -1.717098 1.348448 -0.310443 24 1 0 1.063840 0.005079 -0.324690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493026 0.000000 3 C 2.532815 1.432654 0.000000 4 C 3.789382 2.436203 1.361706 0.000000 5 C 4.355054 2.862242 2.470087 1.480406 0.000000 6 C 3.792256 2.432492 2.841944 2.520704 1.484416 7 C 2.540501 1.432547 2.475625 2.848296 2.476075 8 H 2.743519 2.179686 3.454761 3.932432 3.462182 9 H 4.675664 3.426271 3.926314 3.498535 2.209487 10 N 5.630913 4.183412 3.691019 2.541943 1.613054 11 O 5.972803 4.607763 3.823069 2.664763 2.401105 12 O 6.192253 4.791459 4.602413 3.601946 2.408136 13 H 5.065147 3.601597 3.154789 2.097403 1.103522 14 H 4.670828 3.431300 2.139922 1.087342 2.209723 15 H 2.721207 2.174580 1.086142 2.123476 3.459976 16 C 1.556006 2.517513 3.609930 4.735238 5.118358 17 H 2.210190 2.834739 4.123281 5.075686 5.144852 18 H 2.165565 3.444564 4.462608 5.680764 6.161902 19 H 2.207413 2.776124 3.560780 4.577420 5.036785 20 C 1.557038 2.507958 3.599948 4.751816 5.131924 21 H 2.209727 2.764350 3.546119 4.609911 5.064266 22 H 2.164615 3.436663 4.454335 5.694246 6.172557 23 H 2.210381 2.824059 4.112254 5.089221 5.156111 24 H 1.094788 2.098856 2.542532 3.902355 4.792771 6 7 8 9 10 6 C 0.000000 7 C 1.361842 0.000000 8 H 2.119293 1.084670 0.000000 9 H 1.084972 2.137770 2.462818 0.000000 10 N 2.579382 3.721029 4.587593 2.834611 0.000000 11 O 3.546148 4.476071 5.412556 3.970812 1.220704 12 O 2.777482 4.007058 4.654774 2.571650 1.216201 13 H 2.118044 3.169078 4.076602 2.562348 2.093120 14 H 3.502418 3.935039 5.019221 4.393067 2.777233 15 H 3.927299 3.452043 4.341496 5.011812 4.552507 16 C 4.349355 3.102363 2.962988 5.060363 6.117834 17 H 4.109976 2.885430 2.401248 4.616928 6.094421 18 H 5.404508 4.116195 3.881111 6.104568 7.193298 19 H 4.451357 3.407411 3.472160 5.186624 5.800920 20 C 4.388255 3.113687 2.984080 5.120266 6.582138 21 H 4.520286 3.428885 3.506457 5.290387 6.616408 22 H 5.434548 4.123336 3.895260 6.152671 7.587347 23 H 4.149801 2.895642 2.426123 4.682005 6.571387 24 H 4.530476 3.418240 3.789530 5.505778 6.028965 11 12 13 14 15 11 O 0.000000 12 O 2.162287 0.000000 13 H 2.918980 2.797820 0.000000 14 H 2.496021 3.973470 2.540476 0.000000 15 H 4.457351 5.544045 4.062375 2.469907 0.000000 16 C 6.433054 6.479614 5.992961 5.629036 3.833913 17 H 6.576826 6.259601 5.995290 6.061880 4.575022 18 H 7.464841 7.573340 7.003319 6.524179 4.494096 19 H 5.951634 6.181349 6.021332 5.370504 3.726900 20 C 7.098178 7.070180 5.605428 5.658391 3.815042 21 H 7.130845 7.206928 5.349785 5.425844 3.695199 22 H 8.038646 8.078238 6.678080 6.549322 4.478223 23 H 7.245080 6.884188 5.593014 6.087608 4.557132 24 H 6.177538 6.744535 5.482964 4.590500 2.268557 16 17 18 19 20 16 C 0.000000 17 H 1.093666 0.000000 18 H 1.094530 1.769030 0.000000 19 H 1.093699 1.778309 1.772673 0.000000 20 C 2.564533 2.823209 2.776719 3.526102 0.000000 21 H 3.526749 3.840201 3.776845 4.382652 1.093745 22 H 2.773203 3.132736 2.535491 3.774167 1.094592 23 H 2.823757 2.642156 3.137907 3.839088 1.093721 24 H 2.164754 3.088339 2.463545 2.523297 2.165335 21 22 23 24 21 H 0.000000 22 H 1.772624 0.000000 23 H 1.778793 1.769948 0.000000 24 H 2.523927 2.463252 3.088439 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.696819 0.360233 0.244819 2 6 0 1.249555 0.245047 -0.103447 3 6 0 0.436230 1.422221 -0.175981 4 6 0 -0.897743 1.345914 -0.438535 5 6 0 -1.539027 0.040649 -0.715377 6 6 0 -0.673743 -1.159756 -0.597886 7 6 0 0.657809 -1.038040 -0.339491 8 1 0 1.275259 -1.927596 -0.276618 9 1 0 -1.134356 -2.131286 -0.743243 10 7 0 -2.913850 -0.099280 0.116625 11 8 0 -3.230054 0.885303 0.765262 12 8 0 -3.285672 -1.234764 0.343712 13 1 0 -1.956755 0.083196 -1.735893 14 1 0 -1.523171 2.235184 -0.457233 15 1 0 0.897579 2.388023 0.008654 16 6 0 3.022858 -0.398372 1.563672 17 1 0 2.868413 -1.476332 1.462407 18 1 0 4.077226 -0.231028 1.805126 19 1 0 2.418775 -0.033096 2.399037 20 6 0 3.584883 -0.153325 -0.926491 21 1 0 3.383028 0.387515 -1.855483 22 1 0 4.633175 0.009621 -0.656931 23 1 0 3.444621 -1.223437 -1.103722 24 1 0 2.913120 1.422449 0.398027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2128632 0.4776291 0.4540568 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.1845807345 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.013861 0.000458 -0.000639 Ang= -1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.974858474 A.U. after 16 cycles NFock= 16 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 -0.000046179 0.000013811 -0.000975610 2 6 0.000617516 -0.001098991 0.001450584 3 6 -0.001088028 0.001626501 -0.000762240 4 6 -0.000905926 -0.001434031 0.000878027 5 6 0.004903929 0.007771189 0.009232855 6 6 0.002410047 -0.002473073 0.003640256 7 6 0.001314059 0.000348313 0.001835868 8 1 0.000146133 0.000387413 0.000070805 9 1 -0.000090345 -0.000943736 0.000778192 10 7 -0.008172674 -0.049910558 -0.036317620 11 8 0.006142256 0.019507204 0.011399725 12 8 -0.002268809 0.021514646 0.011050411 13 1 -0.001853202 0.004575457 -0.002139347 14 1 -0.001529405 -0.000375874 -0.000687194 15 1 -0.000475456 0.000205351 0.000016690 16 6 0.000875112 0.001166061 0.000565688 17 1 -0.000485076 -0.000086766 0.000116278 18 1 0.000176325 0.000253066 0.000398645 19 1 -0.000051216 -0.000067824 0.000029062 20 6 0.000911085 -0.000994156 0.000146917 21 1 -0.000047778 0.000084829 0.000009247 22 1 0.000123846 -0.000130926 0.000377930 23 1 -0.000436988 0.000012618 0.000196671 24 1 -0.000169224 0.000049474 -0.001311841 ------------------------------------------------------------------- Cartesian Forces: Max 0.049910558 RMS 0.008554386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015655249 RMS 0.003644564 Search for a local minimum. Step number 6 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 6 5 DE= 8.84D-03 DEPred=-2.17D-03 R=-4.07D+00 Trust test=-4.07D+00 RLast= 6.08D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86218. Iteration 1 RMS(Cart)= 0.03004862 RMS(Int)= 0.00545234 Iteration 2 RMS(Cart)= 0.00548550 RMS(Int)= 0.00067354 Iteration 3 RMS(Cart)= 0.00005428 RMS(Int)= 0.00067154 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82141 0.00045 -0.00040 0.00000 -0.00040 2.82102 R2 2.94043 -0.00166 -0.00208 0.00000 -0.00208 2.93835 R3 2.94237 -0.00135 -0.00295 0.00000 -0.00295 2.93942 R4 2.06885 0.00022 0.00048 0.00000 0.00048 2.06933 R5 2.70732 -0.00209 -0.00332 0.00000 -0.00332 2.70400 R6 2.70712 -0.00018 -0.00017 0.00000 -0.00018 2.70695 R7 2.57325 -0.00037 -0.00106 0.00000 -0.00106 2.57219 R8 2.05251 -0.00041 -0.00069 0.00000 -0.00069 2.05182 R9 2.79756 -0.00222 0.00128 0.00000 0.00128 2.79885 R10 2.05478 -0.00165 -0.00211 0.00000 -0.00211 2.05267 R11 2.80514 -0.00620 0.00217 0.00000 0.00217 2.80731 R12 3.04823 -0.00373 -0.03747 0.00000 -0.03747 3.01076 R13 2.08535 0.00247 0.00024 0.00000 0.00024 2.08560 R14 2.57351 -0.00170 -0.00330 0.00000 -0.00330 2.57021 R15 2.05030 0.00051 -0.00001 0.00000 -0.00001 2.05029 R16 2.04973 -0.00016 -0.00045 0.00000 -0.00045 2.04928 R17 2.30680 -0.00370 -0.00489 0.00000 -0.00489 2.30191 R18 2.29829 -0.00167 -0.00486 0.00000 -0.00486 2.29342 R19 2.06673 0.00051 0.00085 0.00000 0.00085 2.06758 R20 2.06836 -0.00038 -0.00040 0.00000 -0.00040 2.06796 R21 2.06679 0.00004 0.00017 0.00000 0.00017 2.06696 R22 2.06688 0.00005 0.00023 0.00000 0.00023 2.06711 R23 2.06848 -0.00036 -0.00046 0.00000 -0.00046 2.06802 R24 2.06683 0.00047 0.00081 0.00000 0.00081 2.06764 A1 1.94251 -0.00052 -0.00022 0.00000 -0.00022 1.94229 A2 1.93045 -0.00026 0.00266 0.00000 0.00266 1.93311 A3 1.87446 0.00085 0.00673 0.00000 0.00673 1.88119 A4 1.93617 0.00044 0.00118 0.00000 0.00118 1.93735 A5 1.88916 -0.00017 -0.00552 0.00000 -0.00552 1.88365 A6 1.88873 -0.00031 -0.00504 0.00000 -0.00504 1.88369 A7 2.09292 0.00059 0.00280 0.00000 0.00280 2.09573 A8 2.10360 -0.00038 -0.00034 0.00000 -0.00034 2.10325 A9 2.08645 -0.00021 -0.00231 0.00000 -0.00231 2.08414 A10 2.11748 -0.00096 0.00038 0.00000 0.00039 2.11788 A11 2.07247 0.00022 -0.00246 0.00000 -0.00246 2.07000 A12 2.09291 0.00073 0.00227 0.00000 0.00227 2.09518 A13 2.10578 -0.00068 0.00668 0.00000 0.00669 2.11247 A14 2.11877 0.00054 -0.00041 0.00000 -0.00042 2.11836 A15 2.05862 0.00014 -0.00628 0.00000 -0.00629 2.05234 A16 2.03274 0.00234 -0.01028 0.00000 -0.01026 2.02249 A17 1.92755 0.00318 0.00743 0.00000 0.00749 1.93504 A18 1.87855 -0.00078 0.01585 0.00000 0.01588 1.89444 A19 1.96692 -0.00658 -0.02370 0.00000 -0.02369 1.94323 A20 1.90184 -0.00118 -0.01006 0.00000 -0.01011 1.89173 A21 1.72916 0.00327 0.02750 0.00000 0.02753 1.75670 A22 2.10911 -0.00117 0.00754 0.00000 0.00755 2.11666 A23 2.05561 -0.00007 -0.00852 0.00000 -0.00852 2.04709 A24 2.11829 0.00123 0.00111 0.00000 0.00111 2.11940 A25 2.11204 0.00061 -0.00028 0.00000 -0.00027 2.11177 A26 2.08273 -0.00033 -0.00315 0.00000 -0.00315 2.07958 A27 2.08781 -0.00027 0.00378 0.00000 0.00378 2.09159 A28 2.00963 0.00198 0.00589 0.00000 0.01020 2.01983 A29 2.02402 -0.00496 0.01283 0.00000 0.01714 2.04117 A30 2.18295 0.01288 0.03422 0.00000 0.03854 2.22149 A31 1.95246 0.00015 0.00175 0.00000 0.00175 1.95421 A32 1.89050 -0.00051 -0.00010 0.00000 -0.00010 1.89040 A33 1.94854 0.00014 -0.00060 0.00000 -0.00060 1.94795 A34 1.88300 0.00017 0.00108 0.00000 0.00108 1.88408 A35 1.89854 -0.00010 -0.00289 0.00000 -0.00289 1.89565 A36 1.88863 0.00015 0.00082 0.00000 0.00082 1.88945 A37 1.95045 0.00015 -0.00088 0.00000 -0.00088 1.94956 A38 1.88796 -0.00028 0.00070 0.00000 0.00070 1.88866 A39 1.95139 -0.00004 0.00173 0.00000 0.00173 1.95311 A40 1.88842 0.00006 0.00075 0.00000 0.00075 1.88916 A41 1.89917 -0.00005 -0.00309 0.00000 -0.00309 1.89609 A42 1.88428 0.00017 0.00088 0.00000 0.00088 1.88516 D1 2.06256 0.00009 -0.00390 0.00000 -0.00390 2.05866 D2 -1.05629 0.00002 -0.01404 0.00000 -0.01404 -1.07032 D3 -2.05992 0.00009 -0.00060 0.00000 -0.00061 -2.06053 D4 1.10442 0.00002 -0.01075 0.00000 -0.01074 1.09368 D5 -0.00231 0.00008 -0.00119 0.00000 -0.00120 -0.00351 D6 -3.12116 0.00000 -0.01133 0.00000 -0.01133 -3.13249 D7 1.12886 -0.00029 -0.00941 0.00000 -0.00941 1.11946 D8 -3.08116 -0.00032 -0.00708 0.00000 -0.00708 -3.08824 D9 -1.00340 -0.00037 -0.00649 0.00000 -0.00649 -1.00990 D10 -1.02859 0.00010 -0.01355 0.00000 -0.01355 -1.04214 D11 1.04458 0.00008 -0.01122 0.00000 -0.01122 1.03335 D12 3.12233 0.00003 -0.01063 0.00000 -0.01063 3.11170 D13 -3.09832 0.00034 -0.00472 0.00000 -0.00472 -3.10304 D14 -1.02515 0.00031 -0.00240 0.00000 -0.00240 -1.02755 D15 1.05260 0.00026 -0.00181 0.00000 -0.00181 1.05079 D16 1.00057 0.00042 0.00756 0.00000 0.00756 1.00813 D17 3.07758 0.00040 0.00840 0.00000 0.00840 3.08598 D18 -1.13312 0.00041 0.01095 0.00000 0.01095 -1.12216 D19 -3.11827 -0.00013 0.01004 0.00000 0.01004 -3.10823 D20 -1.04126 -0.00015 0.01087 0.00000 0.01087 -1.03038 D21 1.03123 -0.00014 0.01343 0.00000 0.01343 1.04466 D22 -1.04828 -0.00027 0.00093 0.00000 0.00093 -1.04735 D23 1.02873 -0.00030 0.00176 0.00000 0.00176 1.03050 D24 3.10122 -0.00029 0.00432 0.00000 0.00432 3.10554 D25 -3.09533 0.00020 -0.01718 0.00000 -0.01718 -3.11251 D26 0.01887 -0.00028 -0.00658 0.00000 -0.00658 0.01229 D27 0.02374 0.00027 -0.00712 0.00000 -0.00713 0.01661 D28 3.13794 -0.00021 0.00348 0.00000 0.00347 3.14141 D29 3.08898 0.00034 0.01892 0.00000 0.01892 3.10790 D30 -0.01498 -0.00009 0.00518 0.00000 0.00518 -0.00979 D31 -0.02995 0.00025 0.00878 0.00000 0.00878 -0.02117 D32 -3.13391 -0.00018 -0.00496 0.00000 -0.00495 -3.13886 D33 -0.04606 -0.00101 0.01871 0.00000 0.01870 -0.02737 D34 3.10125 -0.00079 0.02138 0.00000 0.02137 3.12262 D35 3.12324 -0.00052 0.00803 0.00000 0.00802 3.13126 D36 -0.01264 -0.00030 0.01070 0.00000 0.01070 -0.00195 D37 0.07025 0.00135 -0.03051 0.00000 -0.03052 0.03974 D38 2.34279 -0.00293 -0.06632 0.00000 -0.06630 2.27649 D39 -2.07008 0.00190 -0.02259 0.00000 -0.02260 -2.09267 D40 -3.07686 0.00114 -0.03307 0.00000 -0.03308 -3.10994 D41 -0.80433 -0.00314 -0.06888 0.00000 -0.06886 -0.87319 D42 1.06599 0.00168 -0.02514 0.00000 -0.02516 1.04084 D43 -0.07657 -0.00079 0.03218 0.00000 0.03217 -0.04440 D44 3.08481 -0.00044 0.02097 0.00000 0.02096 3.10577 D45 -2.33033 -0.00119 0.05320 0.00000 0.05322 -2.27711 D46 0.83104 -0.00083 0.04200 0.00000 0.04202 0.87306 D47 2.05157 -0.00110 0.03786 0.00000 0.03787 2.08944 D48 -1.07024 -0.00074 0.02666 0.00000 0.02667 -1.04357 D49 0.06067 0.01476 0.20021 0.00000 0.20024 0.26092 D50 -2.71742 -0.01394 -0.20037 0.00000 -0.20044 -2.91787 D51 2.36762 0.01509 0.17224 0.00000 0.17229 2.53991 D52 -0.41047 -0.01361 -0.22834 0.00000 -0.22840 -0.63888 D53 -1.90739 0.01304 0.16615 0.00000 0.16624 -1.74115 D54 1.59771 -0.01566 -0.23443 0.00000 -0.23445 1.36326 D55 0.05822 -0.00001 -0.02190 0.00000 -0.02188 0.03634 D56 -3.12112 0.00042 -0.00821 0.00000 -0.00820 -3.12932 D57 -3.10387 -0.00040 -0.01033 0.00000 -0.01031 -3.11418 D58 -0.00002 0.00003 0.00336 0.00000 0.00337 0.00334 Item Value Threshold Converged? Maximum Force 0.015655 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.158129 0.001800 NO RMS Displacement 0.032233 0.001200 NO Predicted change in Energy=-2.112286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015055 0.012378 -0.013088 2 6 0 0.003508 -0.004881 1.479584 3 6 0 1.236149 -0.019582 2.206115 4 6 0 1.255846 -0.069267 3.566208 5 6 0 -0.001841 -0.075384 4.348386 6 6 0 -1.258334 -0.077541 3.555847 7 6 0 -1.236194 -0.022461 2.197048 8 1 0 -2.167846 -0.013810 1.642121 9 1 0 -2.193026 -0.116537 4.105379 10 7 0 0.005778 -1.248681 5.426199 11 8 0 1.090736 -1.756282 5.647603 12 8 0 -1.051348 -1.510442 5.961787 13 1 0 -0.008518 0.808571 5.009160 14 1 0 2.191309 -0.098033 4.117541 15 1 0 2.168041 -0.006145 1.649060 16 6 0 -0.666191 -1.257289 -0.597536 17 1 0 -1.729066 -1.305650 -0.342484 18 1 0 -0.582342 -1.221372 -1.688047 19 1 0 -0.180942 -2.172542 -0.246506 20 6 0 -0.658294 1.305722 -0.554721 21 1 0 -0.166203 2.206620 -0.176870 22 1 0 -0.576332 1.302727 -1.645993 23 1 0 -1.720224 1.352408 -0.295331 24 1 0 1.060326 0.014508 -0.339468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492817 0.000000 3 C 2.533171 1.430897 0.000000 4 C 3.789141 2.434439 1.361142 0.000000 5 C 4.362390 2.869673 2.474885 1.481086 0.000000 6 C 3.790370 2.430718 2.836825 2.514214 1.485563 7 C 2.539988 1.432454 2.472361 2.843774 2.480864 8 H 2.739610 2.177447 3.450406 3.927703 3.466878 9 H 4.674827 3.425204 3.921203 3.491082 2.205003 10 N 5.583565 4.137971 3.659704 2.532440 1.593224 11 O 6.027328 4.649930 3.857604 2.684304 2.388955 12 O 6.257422 4.844541 4.643315 3.624766 2.400816 13 H 5.085023 3.622121 3.176806 2.109817 1.103651 14 H 4.670158 3.428406 2.138231 1.086226 2.205382 15 H 2.720006 2.171158 1.085779 2.124039 3.464036 16 C 1.554906 2.516238 3.607115 4.737340 5.128392 17 H 2.210805 2.830856 4.116045 5.071116 5.147924 18 H 2.164373 3.443393 4.462702 5.684494 6.171612 19 H 2.206077 2.777078 3.557911 4.585293 5.054026 20 C 1.555475 2.508797 3.601050 4.747271 5.136034 21 H 2.207799 2.768281 3.549815 4.605705 5.070750 22 H 2.163589 3.437338 4.457839 5.692652 6.177525 23 H 2.210551 2.822023 4.108495 5.078349 5.153207 24 H 1.095043 2.103852 2.551876 3.911465 4.807521 6 7 8 9 10 6 C 0.000000 7 C 1.360095 0.000000 8 H 2.119816 1.084432 0.000000 9 H 1.084968 2.136844 2.465527 0.000000 10 N 2.543180 3.670630 4.535282 2.803757 0.000000 11 O 3.565354 4.508555 5.449628 3.981245 1.218119 12 O 2.807953 4.052347 4.705952 2.587016 1.213627 13 H 2.111718 3.178959 4.083621 2.538645 2.099145 14 H 3.495134 3.929604 5.013684 4.384391 2.795196 15 H 3.921859 3.448097 4.335900 5.006455 4.526152 16 C 4.358099 3.107958 2.969389 5.074440 6.061105 17 H 4.114223 2.887684 2.408327 4.627390 6.024170 18 H 5.409597 4.118115 3.880985 6.113816 7.138565 19 H 4.472996 3.421602 3.489244 5.216756 5.750475 20 C 4.378382 3.109706 2.974227 5.108302 6.537382 21 H 4.510356 3.427706 3.499374 5.276620 6.585063 22 H 5.424887 4.118313 3.883025 6.140544 7.540851 23 H 4.133965 2.887300 2.412600 4.663430 6.517718 24 H 4.534108 3.421883 3.787954 5.509822 5.995885 11 12 13 14 15 11 O 0.000000 12 O 2.178916 0.000000 13 H 2.862594 2.715293 0.000000 14 H 2.510407 3.988856 2.540897 0.000000 15 H 4.495767 5.588112 4.085517 2.470300 0.000000 16 C 6.506731 6.575496 6.011269 5.633927 3.826935 17 H 6.635925 6.343901 6.005857 6.059662 4.565349 18 H 7.543015 7.669647 7.021576 6.531453 4.491956 19 H 6.044085 6.303879 6.044733 5.382943 3.715396 20 C 7.134690 7.109862 5.623713 5.649849 3.816519 21 H 7.156045 7.230708 5.373482 5.413987 3.698519 22 H 8.082896 8.125139 6.697587 6.545250 4.483538 23 H 7.272133 6.913380 5.600297 6.072669 4.554660 24 H 6.243529 6.818391 5.511877 4.599644 2.276336 16 17 18 19 20 16 C 0.000000 17 H 1.094117 0.000000 18 H 1.094319 1.769920 0.000000 19 H 1.093789 1.776907 1.773100 0.000000 20 C 2.563381 2.830346 2.770632 3.524369 0.000000 21 H 3.524999 3.847858 3.769345 4.379740 1.093867 22 H 2.767855 3.135532 2.524457 3.767278 1.094350 23 H 2.830695 2.658491 3.139870 3.846693 1.094147 24 H 2.159845 3.086022 2.458541 2.516461 2.160375 21 22 23 24 21 H 0.000000 22 H 1.773007 0.000000 23 H 1.777272 1.770663 0.000000 24 H 2.517174 2.458692 3.085998 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.708346 0.362973 0.224554 2 6 0 1.256065 0.242735 -0.099368 3 6 0 0.443645 1.416542 -0.197441 4 6 0 -0.889784 1.334992 -0.458255 5 6 0 -1.544878 0.026135 -0.684880 6 6 0 -0.670131 -1.167686 -0.556394 7 6 0 0.659731 -1.044250 -0.299316 8 1 0 1.278855 -1.931166 -0.221475 9 1 0 -1.133847 -2.140219 -0.684066 10 7 0 -2.854645 -0.115717 0.211084 11 8 0 -3.274470 0.917399 0.701219 12 8 0 -3.344377 -1.222740 0.297992 13 1 0 -1.988114 0.025817 -1.695616 14 1 0 -1.510240 2.224733 -0.515547 15 1 0 0.909182 2.385271 -0.043314 16 6 0 3.049006 -0.350622 1.563383 17 1 0 2.879916 -1.430092 1.506404 18 1 0 4.108882 -0.186279 1.780616 19 1 0 2.462526 0.051216 2.394612 20 6 0 3.580334 -0.189273 -0.939131 21 1 0 3.373662 0.328391 -1.880330 22 1 0 4.632399 -0.029132 -0.683956 23 1 0 3.428222 -1.262309 -1.089513 24 1 0 2.937831 1.427240 0.341999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2386606 0.4746589 0.4503481 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.1005792473 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Lowest energy guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001835 0.000135 -0.000064 Ang= -0.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.012022 -0.000320 0.000577 Ang= 1.38 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.983929786 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000764773 -0.000325222 -0.001591207 2 6 -0.000698051 -0.000573675 0.000825561 3 6 0.000262768 0.001701597 -0.000091431 4 6 0.000270678 -0.001295371 0.000744920 5 6 -0.001594054 0.000385765 -0.003944452 6 6 0.001475121 -0.002298138 0.002762934 7 6 0.000632182 0.001054756 0.000090266 8 1 -0.000173096 0.000238327 0.000188655 9 1 -0.000536719 -0.001261635 0.000545022 10 7 0.004110825 -0.009220514 0.008778771 11 8 -0.002567584 0.004907335 -0.003707967 12 8 -0.001057394 0.006416685 -0.006322447 13 1 -0.000189861 0.000846385 0.000641314 14 1 -0.000532186 -0.001114847 -0.000601440 15 1 -0.000060870 0.000361503 0.000124975 16 6 -0.000032003 0.000343894 0.000894712 17 1 -0.000277310 0.000137675 -0.000060944 18 1 0.000162669 0.000190151 0.000308505 19 1 0.000054646 -0.000039775 -0.000093797 20 6 -0.000007043 -0.000214848 0.000734489 21 1 0.000054620 0.000028109 -0.000096055 22 1 0.000132121 -0.000141909 0.000277483 23 1 -0.000243379 -0.000123972 -0.000104272 24 1 0.000049147 -0.000002275 -0.000303597 ------------------------------------------------------------------- Cartesian Forces: Max 0.009220514 RMS 0.002230211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009838276 RMS 0.001518024 Search for a local minimum. Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 6 5 7 ITU= 0 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00231 0.00232 0.00454 0.01417 Eigenvalues --- 0.01640 0.02074 0.02105 0.02113 0.02132 Eigenvalues --- 0.02137 0.02149 0.03803 0.04681 0.04880 Eigenvalues --- 0.05265 0.05279 0.05663 0.05703 0.05715 Eigenvalues --- 0.06076 0.07133 0.07717 0.14580 0.15957 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16057 0.16768 0.18085 Eigenvalues --- 0.18455 0.18699 0.21995 0.23208 0.23495 Eigenvalues --- 0.25003 0.25460 0.28475 0.28502 0.30025 Eigenvalues --- 0.33806 0.33947 0.34056 0.34063 0.34069 Eigenvalues --- 0.34191 0.34193 0.34364 0.35018 0.35074 Eigenvalues --- 0.35100 0.35158 0.36187 0.41734 0.42161 Eigenvalues --- 0.45478 0.46386 0.46516 0.52137 0.81319 Eigenvalues --- 1.14042 RFO step: Lambda=-1.21270934D-03 EMin= 2.06206933D-03 Quartic linear search produced a step of -0.00858. Iteration 1 RMS(Cart)= 0.03172914 RMS(Int)= 0.00098058 Iteration 2 RMS(Cart)= 0.00112985 RMS(Int)= 0.00005954 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00005951 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82102 0.00004 0.00000 -0.00013 -0.00013 2.82089 R2 2.93835 -0.00086 0.00000 -0.00155 -0.00155 2.93679 R3 2.93942 -0.00063 0.00000 -0.00063 -0.00063 2.93879 R4 2.06933 0.00014 0.00000 0.00013 0.00013 2.06946 R5 2.70400 -0.00015 0.00000 0.00189 0.00194 2.70595 R6 2.70695 -0.00013 0.00000 0.00065 0.00072 2.70766 R7 2.57219 -0.00045 0.00000 -0.00086 -0.00087 2.57131 R8 2.05182 -0.00011 0.00000 -0.00005 -0.00005 2.05177 R9 2.79885 -0.00048 0.00000 -0.00006 -0.00012 2.79872 R10 2.05267 -0.00073 0.00000 -0.00093 -0.00093 2.05174 R11 2.80731 -0.00331 0.00000 -0.00496 -0.00501 2.80230 R12 3.01076 -0.00240 -0.00005 0.00775 0.00770 3.01846 R13 2.08560 0.00106 0.00000 0.00277 0.00277 2.08837 R14 2.57021 -0.00054 0.00000 -0.00036 -0.00036 2.56985 R15 2.05029 0.00078 0.00000 0.00164 0.00164 2.05193 R16 2.04928 0.00005 0.00000 0.00024 0.00024 2.04952 R17 2.30191 -0.00500 -0.00001 -0.00622 -0.00623 2.29568 R18 2.29342 -0.00325 -0.00001 -0.00223 -0.00223 2.29119 R19 2.06758 0.00025 0.00000 0.00030 0.00030 2.06788 R20 2.06796 -0.00029 0.00000 -0.00060 -0.00060 2.06736 R21 2.06696 0.00003 0.00000 0.00000 0.00000 2.06696 R22 2.06711 0.00001 0.00000 -0.00004 -0.00004 2.06707 R23 2.06802 -0.00027 0.00000 -0.00053 -0.00053 2.06749 R24 2.06764 0.00021 0.00000 0.00020 0.00021 2.06784 A1 1.94229 -0.00042 0.00000 -0.00442 -0.00445 1.93784 A2 1.93311 -0.00023 0.00000 -0.00467 -0.00469 1.92842 A3 1.88119 0.00036 0.00001 0.00311 0.00314 1.88432 A4 1.93735 0.00020 0.00000 -0.00211 -0.00214 1.93522 A5 1.88365 0.00012 -0.00001 0.00490 0.00490 1.88854 A6 1.88369 0.00000 -0.00001 0.00391 0.00391 1.88759 A7 2.09573 0.00003 0.00000 -0.00156 -0.00155 2.09417 A8 2.10325 -0.00031 0.00000 -0.00158 -0.00158 2.10168 A9 2.08414 0.00028 0.00000 0.00305 0.00301 2.08715 A10 2.11788 -0.00067 0.00000 -0.00195 -0.00206 2.11581 A11 2.07000 0.00039 0.00000 0.00200 0.00203 2.07204 A12 2.09518 0.00027 0.00000 -0.00022 -0.00019 2.09500 A13 2.11247 -0.00064 0.00001 -0.00562 -0.00585 2.10662 A14 2.11836 0.00009 0.00000 0.00073 0.00082 2.11918 A15 2.05234 0.00055 -0.00001 0.00482 0.00492 2.05725 A16 2.02249 0.00160 -0.00001 0.00913 0.00890 2.03139 A17 1.93504 0.00207 0.00001 0.00731 0.00740 1.94244 A18 1.89444 -0.00030 0.00002 -0.00112 -0.00104 1.89340 A19 1.94323 -0.00350 -0.00003 -0.00616 -0.00622 1.93701 A20 1.89173 0.00018 -0.00001 0.00454 0.00454 1.89627 A21 1.75670 -0.00028 0.00004 -0.01734 -0.01735 1.73935 A22 2.11666 -0.00063 0.00001 -0.00633 -0.00651 2.11015 A23 2.04709 0.00008 -0.00001 0.00352 0.00359 2.05069 A24 2.11940 0.00054 0.00000 0.00275 0.00284 2.12223 A25 2.11177 0.00001 0.00000 -0.00001 -0.00009 2.11168 A26 2.07958 0.00025 0.00000 0.00228 0.00231 2.08188 A27 2.09159 -0.00025 0.00001 -0.00243 -0.00240 2.08919 A28 2.01983 -0.00029 -0.00003 0.00292 0.00289 2.02272 A29 2.04117 -0.00955 -0.00002 -0.02842 -0.02844 2.01273 A30 2.22149 0.00984 0.00001 0.02532 0.02533 2.24682 A31 1.95421 -0.00003 0.00000 -0.00028 -0.00028 1.95393 A32 1.89040 -0.00043 0.00000 -0.00306 -0.00306 1.88734 A33 1.94795 0.00016 0.00000 0.00148 0.00148 1.94942 A34 1.88408 0.00014 0.00000 -0.00038 -0.00038 1.88370 A35 1.89565 0.00008 0.00000 0.00277 0.00276 1.89842 A36 1.88945 0.00007 0.00000 -0.00063 -0.00063 1.88881 A37 1.94956 0.00012 0.00000 0.00136 0.00136 1.95092 A38 1.88866 -0.00034 0.00000 -0.00290 -0.00290 1.88576 A39 1.95311 0.00000 0.00000 -0.00011 -0.00011 1.95300 A40 1.88916 0.00004 0.00000 -0.00078 -0.00078 1.88838 A41 1.89609 0.00008 0.00000 0.00280 0.00280 1.89889 A42 1.88516 0.00009 0.00000 -0.00050 -0.00050 1.88466 D1 2.05866 0.00013 -0.00001 0.01482 0.01483 2.07350 D2 -1.07032 0.00025 -0.00002 0.02312 0.02306 -1.04726 D3 -2.06053 -0.00008 0.00000 0.00552 0.00556 -2.05496 D4 1.09368 0.00004 -0.00001 0.01383 0.01379 1.10747 D5 -0.00351 0.00000 0.00000 0.00948 0.00951 0.00600 D6 -3.13249 0.00012 -0.00002 0.01779 0.01774 -3.11476 D7 1.11946 -0.00011 -0.00001 0.00933 0.00932 1.12877 D8 -3.08824 -0.00022 -0.00001 0.00671 0.00671 -3.08153 D9 -1.00990 -0.00031 -0.00001 0.00487 0.00487 -1.00503 D10 -1.04214 0.00035 -0.00002 0.02010 0.02008 -1.02206 D11 1.03335 0.00024 -0.00002 0.01749 0.01747 1.05083 D12 3.11170 0.00015 -0.00001 0.01565 0.01563 3.12733 D13 -3.10304 0.00016 -0.00001 0.01358 0.01357 -3.08947 D14 -1.02755 0.00005 0.00000 0.01097 0.01097 -1.01658 D15 1.05079 -0.00004 0.00000 0.00913 0.00912 1.05992 D16 1.00813 0.00035 0.00001 -0.00586 -0.00586 1.00228 D17 3.08598 0.00026 0.00001 -0.00787 -0.00786 3.07812 D18 -1.12216 0.00016 0.00002 -0.01040 -0.01039 -1.13256 D19 -3.10823 -0.00021 0.00001 -0.01645 -0.01643 -3.12466 D20 -1.03038 -0.00030 0.00001 -0.01845 -0.01843 -1.04882 D21 1.04466 -0.00041 0.00002 -0.02099 -0.02097 1.02369 D22 -1.04735 0.00005 0.00000 -0.00933 -0.00932 -1.05668 D23 1.03050 -0.00004 0.00000 -0.01133 -0.01133 1.01917 D24 3.10554 -0.00015 0.00001 -0.01387 -0.01386 3.09168 D25 -3.11251 0.00037 -0.00002 0.01639 0.01638 -3.09613 D26 0.01229 -0.00008 -0.00001 0.00509 0.00514 0.01743 D27 0.01661 0.00025 -0.00001 0.00814 0.00819 0.02480 D28 3.14141 -0.00020 0.00000 -0.00317 -0.00305 3.13836 D29 3.10790 0.00002 0.00003 -0.01158 -0.01156 3.09634 D30 -0.00979 -0.00008 0.00001 -0.00366 -0.00368 -0.01347 D31 -0.02117 0.00014 0.00001 -0.00330 -0.00333 -0.02450 D32 -3.13886 0.00004 -0.00001 0.00463 0.00455 -3.13431 D33 -0.02737 -0.00099 0.00003 -0.03057 -0.03037 -0.05774 D34 3.12262 -0.00083 0.00003 -0.02045 -0.02029 3.10233 D35 3.13126 -0.00054 0.00001 -0.01912 -0.01901 3.11225 D36 -0.00195 -0.00037 0.00001 -0.00900 -0.00892 -0.01087 D37 0.03974 0.00136 -0.00004 0.04594 0.04594 0.08567 D38 2.27649 -0.00029 -0.00009 0.05186 0.05181 2.32830 D39 -2.09267 0.00024 -0.00003 0.03444 0.03445 -2.05822 D40 -3.10994 0.00120 -0.00005 0.03617 0.03619 -3.07375 D41 -0.87319 -0.00045 -0.00009 0.04209 0.04206 -0.83112 D42 1.04084 0.00008 -0.00003 0.02467 0.02470 1.06554 D43 -0.04440 -0.00098 0.00004 -0.04125 -0.04123 -0.08563 D44 3.10577 -0.00068 0.00003 -0.03392 -0.03397 3.07180 D45 -2.27711 -0.00208 0.00007 -0.05389 -0.05378 -2.33089 D46 0.87306 -0.00178 0.00006 -0.04656 -0.04652 0.82654 D47 2.08944 -0.00011 0.00005 -0.03277 -0.03268 2.05677 D48 -1.04357 0.00019 0.00004 -0.02545 -0.02542 -1.06899 D49 0.26092 0.00001 0.00027 0.06962 0.06997 0.33089 D50 -2.91787 0.00000 -0.00027 0.06536 0.06516 -2.85270 D51 2.53991 0.00100 0.00024 0.08304 0.08313 2.62304 D52 -0.63888 0.00098 -0.00031 0.07878 0.07832 -0.56055 D53 -1.74115 -0.00030 0.00023 0.07687 0.07716 -1.66399 D54 1.36326 -0.00031 -0.00032 0.07261 0.07235 1.43561 D55 0.03634 0.00025 -0.00003 0.02109 0.02094 0.05728 D56 -3.12932 0.00036 -0.00001 0.01317 0.01309 -3.11623 D57 -3.11418 -0.00007 -0.00001 0.01346 0.01338 -3.10081 D58 0.00334 0.00004 0.00000 0.00554 0.00552 0.00887 Item Value Threshold Converged? Maximum Force 0.009838 0.000450 NO RMS Force 0.001518 0.000300 NO Maximum Displacement 0.199200 0.001800 NO RMS Displacement 0.031716 0.001200 NO Predicted change in Energy=-6.437385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017528 0.014827 -0.017684 2 6 0 0.008105 -0.006180 1.474888 3 6 0 1.243802 -0.018438 2.198292 4 6 0 1.265170 -0.090492 3.556896 5 6 0 0.004592 -0.085256 4.334286 6 6 0 -1.253614 -0.112072 3.549921 7 6 0 -1.231844 -0.039953 2.192103 8 1 0 -2.164806 -0.037373 1.639072 9 1 0 -2.186843 -0.175872 4.101327 10 7 0 0.006958 -1.227422 5.450894 11 8 0 1.096508 -1.671715 5.753016 12 8 0 -1.079182 -1.501090 5.915039 13 1 0 -0.002833 0.808884 4.983705 14 1 0 2.200329 -0.136321 4.106622 15 1 0 2.175088 0.004452 1.640586 16 6 0 -0.679938 -1.247076 -0.597613 17 1 0 -1.744515 -1.277955 -0.346294 18 1 0 -0.592057 -1.214136 -1.687580 19 1 0 -0.207977 -2.168311 -0.244125 20 6 0 -0.654932 1.312869 -0.548104 21 1 0 -0.164231 2.211045 -0.162118 22 1 0 -0.568283 1.318142 -1.638725 23 1 0 -1.718317 1.354981 -0.293478 24 1 0 1.061337 0.011495 -0.348929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492750 0.000000 3 C 2.532865 1.431925 0.000000 4 C 3.787522 2.433532 1.360681 0.000000 5 C 4.353140 2.860493 2.470339 1.481020 0.000000 6 C 3.789421 2.430825 2.841259 2.518886 1.482912 7 C 2.539112 1.432833 2.475747 2.846101 2.473817 8 H 2.740465 2.179328 3.454229 3.930090 3.460167 9 H 4.675668 3.427065 3.926277 3.495725 2.205645 10 N 5.607909 4.159334 3.683863 2.542231 1.597298 11 O 6.108158 4.718157 3.923147 2.711393 2.392055 12 O 6.220770 4.809562 4.626956 3.612009 2.382841 13 H 5.064074 3.602256 3.161818 2.110094 1.105119 14 H 4.668764 3.427652 2.137887 1.085735 2.208099 15 H 2.721219 2.173335 1.085751 2.123490 3.460509 16 C 1.554083 2.511670 3.609350 4.730864 5.112928 17 H 2.209992 2.829451 4.122055 5.069829 5.137094 18 H 2.161133 3.438104 4.460950 5.675949 6.155748 19 H 2.206404 2.770651 3.563007 4.575506 5.034496 20 C 1.555140 2.504397 3.594476 4.744180 5.121275 21 H 2.208455 2.761445 3.539024 4.601231 5.051648 22 H 2.160921 3.432294 4.448910 5.686851 6.162351 23 H 2.210257 2.821421 4.107232 5.080942 5.143822 24 H 1.095112 2.106163 2.553924 3.912470 4.801935 6 7 8 9 10 6 C 0.000000 7 C 1.359906 0.000000 8 H 2.118300 1.084559 0.000000 9 H 1.085834 2.139073 2.466246 0.000000 10 N 2.539044 3.682992 4.545631 2.782059 0.000000 11 O 3.578992 4.556750 5.498343 3.968125 1.214822 12 O 2.748378 4.002309 4.648112 2.504530 1.212446 13 H 2.113847 3.166076 4.071468 2.553083 2.089235 14 H 3.498603 3.931218 5.015276 4.387353 2.794359 15 H 3.926212 3.451569 4.340096 5.011408 4.553762 16 C 4.338131 3.089379 2.944652 5.049582 6.087417 17 H 4.096433 2.870356 2.378522 4.603431 6.056204 18 H 5.392923 4.103654 3.863279 6.093668 7.163575 19 H 4.440300 3.393143 3.452029 5.173846 5.776220 20 C 4.379805 3.109934 2.981042 5.116670 6.548218 21 H 4.512523 3.427703 3.507416 5.288222 6.584699 22 H 5.425610 4.118249 3.889763 6.148171 7.554700 23 H 4.140038 2.891472 2.423376 4.677322 6.530176 24 H 4.536001 3.423182 3.789794 5.512764 6.023669 11 12 13 14 15 11 O 0.000000 12 O 2.188376 0.000000 13 H 2.820241 2.713281 0.000000 14 H 2.507283 3.985995 2.552766 0.000000 15 H 4.570006 5.579237 4.070246 2.470180 0.000000 16 C 6.608068 6.529820 5.986364 5.626681 3.837581 17 H 6.740032 6.300535 5.983080 6.057522 4.577723 18 H 7.643500 7.623611 6.996131 6.521647 4.496525 19 H 6.157434 6.256155 6.019634 5.371956 3.735242 20 C 7.188838 7.061910 5.592866 5.649702 3.809374 21 H 7.187078 7.179758 5.335879 5.415109 3.686625 22 H 8.145465 8.078888 6.666008 6.541382 4.472778 23 H 7.324221 6.863769 5.575821 6.077882 4.552267 24 H 6.329942 6.790216 5.495933 4.601205 2.280057 16 17 18 19 20 16 C 0.000000 17 H 1.094275 0.000000 18 H 1.094001 1.769543 0.000000 19 H 1.093789 1.778797 1.772436 0.000000 20 C 2.560545 2.817851 2.772744 3.522894 0.000000 21 H 3.523381 3.834624 3.773849 4.380342 1.093844 22 H 2.770690 3.129476 2.532861 3.772278 1.094070 23 H 2.818054 2.633596 3.132466 3.833686 1.094256 24 H 2.162842 3.087960 2.455172 2.524618 2.163058 21 22 23 24 21 H 0.000000 22 H 1.772259 0.000000 23 H 1.779125 1.770204 0.000000 24 H 2.524864 2.454905 3.087800 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.715986 0.361125 0.232498 2 6 0 1.261669 0.252975 -0.086202 3 6 0 0.450425 1.431857 -0.136516 4 6 0 -0.887545 1.357888 -0.372774 5 6 0 -1.534214 0.056365 -0.657868 6 6 0 -0.670390 -1.144800 -0.557669 7 6 0 0.663146 -1.028042 -0.318100 8 1 0 1.280838 -1.918327 -0.272080 9 1 0 -1.140570 -2.113505 -0.697585 10 7 0 -2.870518 -0.127147 0.197689 11 8 0 -3.354801 0.890977 0.650112 12 8 0 -3.288950 -1.262887 0.268634 13 1 0 -1.968230 0.095780 -1.673429 14 1 0 -1.511715 2.246269 -0.375891 15 1 0 0.917905 2.394975 0.044370 16 6 0 3.061864 -0.419257 1.531169 17 1 0 2.901764 -1.495667 1.416506 18 1 0 4.120844 -0.258102 1.753493 19 1 0 2.475611 -0.065090 2.383957 20 6 0 3.574103 -0.143212 -0.962383 21 1 0 3.354439 0.408281 -1.881131 22 1 0 4.627743 0.014011 -0.713163 23 1 0 3.426726 -1.211399 -1.148535 24 1 0 2.948016 1.418692 0.396768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2593827 0.4742273 0.4477480 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.2420616643 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.017456 0.000219 -0.001691 Ang= -2.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.984703337 A.U. after 14 cycles NFock= 14 Conv=0.42D-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 -0.000525370 -0.000422803 -0.000398564 2 6 0.000149056 -0.000158315 0.001036044 3 6 -0.000723861 0.001035825 -0.000828229 4 6 -0.001638189 0.000169243 0.000982844 5 6 0.000540912 -0.002145914 -0.001423993 6 6 0.001913228 0.000009471 0.001817601 7 6 0.000699434 0.000714926 -0.000372442 8 1 0.000179058 -0.000033472 -0.000092164 9 1 0.000319270 -0.000679203 0.000072164 10 7 0.001670113 -0.002066613 0.002584188 11 8 -0.002745480 0.002093344 -0.001445266 12 8 0.000428259 0.000940431 -0.001046117 13 1 -0.000200730 0.001014373 -0.000597129 14 1 -0.000419346 -0.000708223 0.000092231 15 1 -0.000194907 -0.000066245 -0.000110584 16 6 0.000485687 0.000546946 0.000037318 17 1 -0.000037515 -0.000041378 -0.000043064 18 1 -0.000028780 -0.000094577 -0.000033827 19 1 -0.000048859 -0.000056298 -0.000037142 20 6 0.000435431 -0.000177836 0.000038429 21 1 -0.000070514 0.000069297 -0.000042030 22 1 0.000004627 0.000056404 -0.000031519 23 1 -0.000060309 -0.000048548 0.000121246 24 1 -0.000131214 0.000049167 -0.000279996 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745480 RMS 0.000884479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003588918 RMS 0.000555149 Search for a local minimum. Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 6 5 7 8 DE= -7.74D-04 DEPred=-6.44D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 6.0000D-01 7.5146D-01 Trust test= 1.20D+00 RLast= 2.50D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00231 0.00233 0.00455 0.01046 Eigenvalues --- 0.01437 0.02087 0.02108 0.02118 0.02133 Eigenvalues --- 0.02137 0.02149 0.03911 0.04667 0.04739 Eigenvalues --- 0.05267 0.05268 0.05657 0.05725 0.05737 Eigenvalues --- 0.06088 0.07298 0.07868 0.14813 0.15966 Eigenvalues --- 0.15993 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16028 0.16105 0.16689 0.17996 Eigenvalues --- 0.18546 0.18908 0.21976 0.23283 0.24162 Eigenvalues --- 0.25007 0.25347 0.28459 0.28489 0.29928 Eigenvalues --- 0.33663 0.33873 0.34056 0.34064 0.34068 Eigenvalues --- 0.34191 0.34193 0.34228 0.34892 0.35032 Eigenvalues --- 0.35101 0.35159 0.35867 0.41714 0.42074 Eigenvalues --- 0.45483 0.46395 0.46490 0.49912 0.81324 Eigenvalues --- 1.11090 RFO step: Lambda=-2.57048113D-04 EMin= 2.08980467D-03 Quartic linear search produced a step of 0.40118. Iteration 1 RMS(Cart)= 0.03101064 RMS(Int)= 0.00061376 Iteration 2 RMS(Cart)= 0.00087208 RMS(Int)= 0.00005877 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00005876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82089 0.00067 -0.00005 0.00357 0.00352 2.82441 R2 2.93679 -0.00042 -0.00062 -0.00145 -0.00207 2.93472 R3 2.93879 -0.00025 -0.00025 -0.00056 -0.00081 2.93798 R4 2.06946 -0.00004 0.00005 -0.00029 -0.00024 2.06922 R5 2.70595 -0.00113 0.00078 -0.00257 -0.00174 2.70420 R6 2.70766 -0.00088 0.00029 -0.00258 -0.00223 2.70543 R7 2.57131 0.00068 -0.00035 0.00264 0.00228 2.57360 R8 2.05177 -0.00011 -0.00002 -0.00028 -0.00030 2.05147 R9 2.79872 -0.00179 -0.00005 -0.00598 -0.00610 2.79263 R10 2.05174 -0.00028 -0.00037 -0.00042 -0.00079 2.05095 R11 2.80230 -0.00261 -0.00201 -0.00755 -0.00961 2.79269 R12 3.01846 -0.00063 0.00309 0.00529 0.00838 3.02684 R13 2.08837 0.00047 0.00111 0.00177 0.00289 2.09126 R14 2.56985 0.00042 -0.00014 0.00231 0.00218 2.57203 R15 2.05193 -0.00020 0.00066 -0.00130 -0.00064 2.05129 R16 2.04952 -0.00011 0.00010 -0.00036 -0.00027 2.04925 R17 2.29568 -0.00359 -0.00250 -0.00369 -0.00619 2.28949 R18 2.29119 -0.00100 -0.00090 -0.00012 -0.00102 2.29017 R19 2.06788 0.00003 0.00012 -0.00010 0.00002 2.06790 R20 2.06736 0.00003 -0.00024 0.00030 0.00006 2.06742 R21 2.06696 0.00001 0.00000 0.00004 0.00004 2.06700 R22 2.06707 0.00001 -0.00002 0.00004 0.00002 2.06708 R23 2.06749 0.00003 -0.00021 0.00032 0.00011 2.06760 R24 2.06784 0.00008 0.00008 0.00015 0.00023 2.06808 A1 1.93784 0.00023 -0.00178 0.00439 0.00260 1.94044 A2 1.92842 -0.00023 -0.00188 -0.00088 -0.00277 1.92565 A3 1.88432 0.00012 0.00126 0.00003 0.00129 1.88561 A4 1.93522 0.00008 -0.00086 0.00095 0.00008 1.93530 A5 1.88854 -0.00016 0.00196 -0.00212 -0.00016 1.88839 A6 1.88759 -0.00005 0.00157 -0.00262 -0.00105 1.88654 A7 2.09417 0.00030 -0.00062 0.00069 0.00008 2.09426 A8 2.10168 0.00024 -0.00063 0.00121 0.00059 2.10227 A9 2.08715 -0.00054 0.00121 -0.00189 -0.00073 2.08642 A10 2.11581 -0.00014 -0.00083 -0.00042 -0.00139 2.11442 A11 2.07204 -0.00013 0.00081 -0.00099 -0.00016 2.07188 A12 2.09500 0.00027 -0.00007 0.00118 0.00112 2.09612 A13 2.10662 0.00031 -0.00235 0.00007 -0.00251 2.10411 A14 2.11918 0.00016 0.00033 0.00193 0.00235 2.12153 A15 2.05725 -0.00047 0.00197 -0.00203 0.00005 2.05730 A16 2.03139 -0.00007 0.00357 0.00039 0.00364 2.03503 A17 1.94244 0.00094 0.00297 0.00711 0.01010 1.95254 A18 1.89340 -0.00015 -0.00042 -0.00684 -0.00716 1.88624 A19 1.93701 -0.00054 -0.00249 0.00707 0.00450 1.94151 A20 1.89627 -0.00018 0.00182 -0.00634 -0.00445 1.89182 A21 1.73935 -0.00001 -0.00696 -0.00286 -0.00983 1.72952 A22 2.11015 0.00028 -0.00261 -0.00050 -0.00331 2.10684 A23 2.05069 -0.00038 0.00144 -0.00012 0.00141 2.05209 A24 2.12223 0.00010 0.00114 0.00056 0.00178 2.12402 A25 2.11168 0.00014 -0.00004 0.00075 0.00062 2.11230 A26 2.08188 -0.00024 0.00093 -0.00132 -0.00037 2.08151 A27 2.08919 0.00011 -0.00096 0.00042 -0.00052 2.08867 A28 2.02272 -0.00078 0.00116 -0.00161 -0.00045 2.02227 A29 2.01273 -0.00086 -0.01141 0.00324 -0.00817 2.00456 A30 2.24682 0.00163 0.01016 -0.00149 0.00867 2.25549 A31 1.95393 0.00004 -0.00011 -0.00015 -0.00027 1.95366 A32 1.88734 0.00011 -0.00123 0.00195 0.00072 1.88806 A33 1.94942 0.00009 0.00059 0.00084 0.00143 1.95085 A34 1.88370 -0.00008 -0.00015 -0.00107 -0.00123 1.88247 A35 1.89842 -0.00007 0.00111 -0.00070 0.00041 1.89882 A36 1.88881 -0.00010 -0.00025 -0.00095 -0.00120 1.88761 A37 1.95092 0.00016 0.00054 0.00145 0.00199 1.95291 A38 1.88576 0.00008 -0.00116 0.00162 0.00045 1.88621 A39 1.95300 -0.00018 -0.00004 -0.00236 -0.00240 1.95060 A40 1.88838 -0.00009 -0.00031 -0.00039 -0.00071 1.88768 A41 1.89889 -0.00002 0.00112 -0.00070 0.00042 1.89931 A42 1.88466 0.00005 -0.00020 0.00043 0.00023 1.88489 D1 2.07350 -0.00001 0.00595 -0.00117 0.00480 2.07830 D2 -1.04726 -0.00004 0.00925 -0.00146 0.00777 -1.03949 D3 -2.05496 0.00009 0.00223 0.00250 0.00477 -2.05019 D4 1.10747 0.00006 0.00553 0.00222 0.00773 1.11520 D5 0.00600 -0.00002 0.00381 -0.00114 0.00269 0.00869 D6 -3.11476 -0.00005 0.00712 -0.00143 0.00566 -3.10910 D7 1.12877 -0.00008 0.00374 0.00462 0.00836 1.13713 D8 -3.08153 -0.00008 0.00269 0.00445 0.00715 -3.07438 D9 -1.00503 -0.00007 0.00195 0.00503 0.00698 -0.99805 D10 -1.02206 0.00000 0.00806 0.00196 0.01002 -1.01204 D11 1.05083 0.00000 0.00701 0.00180 0.00881 1.05964 D12 3.12733 0.00000 0.00627 0.00237 0.00864 3.13597 D13 -3.08947 0.00011 0.00545 0.00590 0.01134 -3.07812 D14 -1.01658 0.00010 0.00440 0.00574 0.01013 -1.00645 D15 1.05992 0.00011 0.00366 0.00631 0.00997 1.06988 D16 1.00228 -0.00009 -0.00235 0.00253 0.00018 1.00246 D17 3.07812 -0.00005 -0.00315 0.00394 0.00079 3.07891 D18 -1.13256 -0.00004 -0.00417 0.00411 -0.00006 -1.13262 D19 -3.12466 0.00010 -0.00659 0.00820 0.00161 -3.12305 D20 -1.04882 0.00013 -0.00740 0.00961 0.00222 -1.04660 D21 1.02369 0.00014 -0.00841 0.00977 0.00136 1.02506 D22 -1.05668 -0.00007 -0.00374 0.00457 0.00083 -1.05585 D23 1.01917 -0.00004 -0.00454 0.00598 0.00143 1.02060 D24 3.09168 -0.00003 -0.00556 0.00614 0.00058 3.09226 D25 -3.09613 0.00004 0.00657 0.00145 0.00802 -3.08811 D26 0.01743 -0.00012 0.00206 -0.00807 -0.00596 0.01147 D27 0.02480 0.00008 0.00328 0.00177 0.00509 0.02989 D28 3.13836 -0.00008 -0.00122 -0.00776 -0.00888 3.12948 D29 3.09634 0.00007 -0.00464 0.00039 -0.00425 3.09208 D30 -0.01347 0.00005 -0.00148 0.00591 0.00441 -0.00906 D31 -0.02450 0.00003 -0.00134 0.00007 -0.00131 -0.02581 D32 -3.13431 0.00001 0.00183 0.00560 0.00735 -3.12696 D33 -0.05774 -0.00021 -0.01218 -0.01297 -0.02501 -0.08275 D34 3.10233 -0.00019 -0.00814 -0.01103 -0.01905 3.08327 D35 3.11225 -0.00004 -0.00762 -0.00329 -0.01082 3.10143 D36 -0.01087 -0.00002 -0.00358 -0.00135 -0.00487 -0.01573 D37 0.08567 0.00023 0.01843 0.02135 0.03980 0.12548 D38 2.32830 0.00028 0.02079 0.03852 0.05936 2.38766 D39 -2.05822 0.00064 0.01382 0.03501 0.04886 -2.00936 D40 -3.07375 0.00021 0.01452 0.01952 0.03409 -3.03966 D41 -0.83112 0.00026 0.01688 0.03669 0.05364 -0.77748 D42 1.06554 0.00062 0.00991 0.03317 0.04314 1.10868 D43 -0.08563 -0.00012 -0.01654 -0.01955 -0.03609 -0.12172 D44 3.07180 -0.00006 -0.01363 -0.01551 -0.02918 3.04262 D45 -2.33089 -0.00088 -0.02158 -0.03670 -0.05824 -2.38913 D46 0.82654 -0.00082 -0.01866 -0.03266 -0.05134 0.77520 D47 2.05677 -0.00052 -0.01311 -0.03348 -0.04656 2.01021 D48 -1.06899 -0.00046 -0.01020 -0.02944 -0.03966 -1.10864 D49 0.33089 0.00013 0.02807 0.01680 0.04492 0.37581 D50 -2.85270 -0.00003 0.02614 0.02013 0.04632 -2.80638 D51 2.62304 0.00037 0.03335 0.02946 0.06272 2.68576 D52 -0.56055 0.00021 0.03142 0.03279 0.06412 -0.49643 D53 -1.66399 -0.00004 0.03095 0.02342 0.05441 -1.60958 D54 1.43561 -0.00019 0.02902 0.02675 0.05581 1.49141 D55 0.05728 0.00001 0.00840 0.00939 0.01769 0.07497 D56 -3.11623 0.00003 0.00525 0.00381 0.00899 -3.10724 D57 -3.10081 -0.00006 0.00537 0.00518 0.01049 -3.09032 D58 0.00887 -0.00004 0.00222 -0.00040 0.00180 0.01066 Item Value Threshold Converged? Maximum Force 0.003589 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.185854 0.001800 NO RMS Displacement 0.030960 0.001200 NO Predicted change in Energy=-1.930642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015932 0.017498 -0.023999 2 6 0 0.008832 -0.013214 1.470281 3 6 0 1.244805 -0.027777 2.191342 4 6 0 1.266653 -0.118012 3.550064 5 6 0 0.008264 -0.098587 4.324632 6 6 0 -1.247874 -0.143605 3.547415 7 6 0 -1.228421 -0.057626 2.189214 8 1 0 -2.162134 -0.060205 1.637726 9 1 0 -2.178340 -0.225220 4.100472 10 7 0 0.008563 -1.196268 5.491099 11 8 0 1.098227 -1.584446 5.851366 12 8 0 -1.088052 -1.486706 5.917482 13 1 0 0.001740 0.817059 4.946095 14 1 0 2.200038 -0.183416 4.099996 15 1 0 2.175051 -0.005169 1.632200 16 6 0 -0.684898 -1.236358 -0.614295 17 1 0 -1.751220 -1.261781 -0.369804 18 1 0 -0.591287 -1.198554 -1.703658 19 1 0 -0.220928 -2.163014 -0.264351 20 6 0 -0.654187 1.321760 -0.540688 21 1 0 -0.161118 2.216327 -0.149346 22 1 0 -0.571616 1.336598 -1.631594 23 1 0 -1.716648 1.362218 -0.281443 24 1 0 1.058665 0.015531 -0.358209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494613 0.000000 3 C 2.533756 1.431003 0.000000 4 C 3.789010 2.432816 1.361890 0.000000 5 C 4.350187 2.855628 2.466774 1.477794 0.000000 6 C 3.791854 2.431213 2.840035 2.514659 1.477829 7 C 2.540151 1.431654 2.473407 2.842702 2.468012 8 H 2.740682 2.177920 3.451778 3.926443 3.454210 9 H 4.678140 3.427327 3.924497 3.490332 2.201709 10 N 5.647087 4.191252 3.712419 2.552066 1.601733 11 O 6.185264 4.780110 3.980009 2.734005 2.393054 12 O 6.227568 4.811645 4.631934 3.608687 2.380326 13 H 5.034018 3.573609 3.138091 2.103156 1.106647 14 H 4.670977 3.427208 2.140013 1.085316 2.204888 15 H 2.721269 2.172277 1.085592 2.125117 3.457294 16 C 1.552986 2.514518 3.613312 4.732984 5.115467 17 H 2.208836 2.835950 4.130181 5.077512 5.146507 18 H 2.160729 3.440794 4.462396 5.676364 6.157083 19 H 2.206468 2.771891 3.569039 4.576537 5.037178 20 C 1.554711 2.503148 3.590461 4.743082 5.111514 21 H 2.209504 2.760965 3.534323 4.601445 5.040238 22 H 2.160926 3.432280 4.446993 5.687241 6.154076 23 H 2.208253 2.817380 4.100848 5.076575 5.130809 24 H 1.094985 2.108637 2.556704 3.916081 4.800559 6 7 8 9 10 6 C 0.000000 7 C 1.361058 0.000000 8 H 2.118899 1.084419 0.000000 9 H 1.085495 2.140873 2.468321 0.000000 10 N 2.542566 3.705277 4.566294 2.767548 0.000000 11 O 3.590042 4.599546 5.541481 3.955883 1.211545 12 O 2.728861 3.995241 4.637333 2.466090 1.211908 13 H 2.107301 3.143050 4.049351 2.560112 2.085800 14 H 3.492139 3.926990 5.010638 4.378577 2.786324 15 H 3.924746 3.449151 4.337537 5.009271 4.582956 16 C 4.339456 3.089415 2.938905 5.047949 6.144781 17 H 4.104665 2.876088 2.375461 4.608715 6.119748 18 H 5.396090 4.106350 3.863709 6.095411 7.219720 19 H 4.434207 3.386397 3.436275 5.161220 5.840588 20 C 4.383189 3.112044 2.988180 5.124115 6.569791 21 H 4.518446 3.432034 3.518564 5.300121 6.594635 22 H 5.428670 4.119931 3.894774 6.154463 7.581872 23 H 4.140942 2.891102 2.430012 4.683406 6.545567 24 H 4.538650 3.424248 3.789860 5.515069 6.065111 11 12 13 14 15 11 O 0.000000 12 O 2.189462 0.000000 13 H 2.790882 2.727375 0.000000 14 H 2.498833 3.976601 2.559169 0.000000 15 H 4.631957 5.586272 4.047374 2.474351 0.000000 16 C 6.716060 6.548993 5.967070 5.626374 3.839515 17 H 6.850286 6.326163 5.971032 6.062543 4.582870 18 H 7.751242 7.642747 6.973779 6.519540 4.494969 19 H 6.283065 6.278882 6.006594 5.369117 3.740845 20 C 7.237081 7.055755 5.548851 5.652266 3.806150 21 H 7.213900 7.167848 5.286585 5.421322 3.683291 22 H 8.204606 8.076280 6.623039 6.545505 4.471786 23 H 7.363266 6.851143 5.529666 6.076712 4.547208 24 H 6.412511 6.800691 5.467648 4.606290 2.282208 16 17 18 19 20 16 C 0.000000 17 H 1.094287 0.000000 18 H 1.094031 1.768787 0.000000 19 H 1.093810 1.779082 1.771709 0.000000 20 C 2.559361 2.812004 2.776407 3.522460 0.000000 21 H 3.523004 3.830699 3.776552 4.381259 1.093854 22 H 2.769086 3.120121 2.536253 3.773542 1.094127 23 H 2.815652 2.625714 3.137943 3.829455 1.094380 24 H 2.161670 3.086602 2.450832 2.528285 2.161804 21 22 23 24 21 H 0.000000 22 H 1.771861 0.000000 23 H 1.779501 1.770498 0.000000 24 H 2.524876 2.454495 3.085745 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.730341 0.359217 0.227769 2 6 0 1.270293 0.255877 -0.074638 3 6 0 0.459221 1.434620 -0.096949 4 6 0 -0.884122 1.361463 -0.308656 5 6 0 -1.525491 0.068253 -0.625087 6 6 0 -0.670771 -1.133925 -0.534544 7 6 0 0.667605 -1.020356 -0.314695 8 1 0 1.284006 -1.911994 -0.283168 9 1 0 -1.146378 -2.100083 -0.671059 10 7 0 -2.895186 -0.131529 0.180872 11 8 0 -3.422426 0.881109 0.586364 12 8 0 -3.277862 -1.278817 0.258400 13 1 0 -1.934008 0.129736 -1.651732 14 1 0 -1.513511 2.244965 -0.273931 15 1 0 0.928159 2.394074 0.098129 16 6 0 3.097085 -0.444723 1.504854 17 1 0 2.945437 -1.519865 1.368709 18 1 0 4.157180 -0.279929 1.719202 19 1 0 2.518627 -0.114316 2.372401 20 6 0 3.569482 -0.121265 -0.989649 21 1 0 3.337428 0.447278 -1.894870 22 1 0 4.627120 0.030009 -0.753786 23 1 0 3.417223 -1.185832 -1.192582 24 1 0 2.965470 1.413358 0.408027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2923483 0.4705206 0.4429647 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.7744621065 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.15D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006992 -0.000321 -0.000877 Ang= -0.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.984937547 A.U. after 14 cycles NFock= 14 Conv=0.30D-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 -0.000469673 -0.000231509 0.000184807 2 6 0.000508964 0.000327849 0.000234036 3 6 -0.000586371 0.000108118 -0.000236321 4 6 -0.000914319 0.000493470 0.000071972 5 6 0.001164278 -0.003047642 0.001592278 6 6 0.000615667 0.000943020 -0.000263276 7 6 -0.000004269 0.000026637 0.000136437 8 1 0.000064266 -0.000112305 -0.000105224 9 1 0.000099626 -0.000211494 -0.000022565 10 7 -0.000860326 0.000815172 -0.001712215 11 8 -0.000121329 0.000545483 -0.000064427 12 8 0.000387591 -0.000472942 0.000970086 13 1 -0.000180090 0.000910513 -0.000950142 14 1 0.000014907 -0.000211189 0.000299719 15 1 -0.000015543 -0.000146957 -0.000009420 16 6 0.000306812 0.000451818 -0.000122472 17 1 -0.000050940 -0.000119554 0.000028897 18 1 -0.000033679 -0.000034594 -0.000035613 19 1 -0.000025219 -0.000021481 0.000053115 20 6 0.000149277 -0.000163971 -0.000107305 21 1 -0.000037044 0.000000815 0.000062893 22 1 -0.000037582 0.000036565 -0.000025373 23 1 -0.000037611 0.000123751 0.000030925 24 1 0.000062607 -0.000009574 -0.000010812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003047642 RMS 0.000591173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001890153 RMS 0.000322539 Search for a local minimum. Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 DE= -2.34D-04 DEPred=-1.93D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.0091D+00 6.5247D-01 Trust test= 1.21D+00 RLast= 2.17D-01 DXMaxT set to 6.52D-01 ITU= 1 1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00231 0.00234 0.00447 0.00765 Eigenvalues --- 0.01438 0.02101 0.02118 0.02128 0.02138 Eigenvalues --- 0.02145 0.02155 0.03905 0.04521 0.04704 Eigenvalues --- 0.05258 0.05267 0.05653 0.05721 0.05736 Eigenvalues --- 0.06354 0.07221 0.07714 0.15049 0.15976 Eigenvalues --- 0.15988 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16031 0.16038 0.16113 0.16671 0.17999 Eigenvalues --- 0.18603 0.19431 0.21957 0.23357 0.24963 Eigenvalues --- 0.25120 0.25977 0.28436 0.28526 0.30149 Eigenvalues --- 0.33824 0.34025 0.34056 0.34061 0.34069 Eigenvalues --- 0.34191 0.34193 0.34672 0.34866 0.35031 Eigenvalues --- 0.35101 0.35210 0.37016 0.41803 0.42537 Eigenvalues --- 0.45496 0.46360 0.46678 0.49993 0.80911 Eigenvalues --- 1.10731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.11668518D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29228 -0.29228 Iteration 1 RMS(Cart)= 0.02186760 RMS(Int)= 0.00022875 Iteration 2 RMS(Cart)= 0.00034138 RMS(Int)= 0.00002049 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82441 -0.00006 0.00103 0.00022 0.00125 2.82566 R2 2.93472 -0.00028 -0.00061 -0.00167 -0.00227 2.93245 R3 2.93798 -0.00001 -0.00024 -0.00041 -0.00064 2.93733 R4 2.06922 0.00006 -0.00007 0.00034 0.00027 2.06950 R5 2.70420 -0.00063 -0.00051 -0.00152 -0.00202 2.70218 R6 2.70543 -0.00028 -0.00065 -0.00084 -0.00148 2.70395 R7 2.57360 0.00006 0.00067 0.00047 0.00113 2.57473 R8 2.05147 -0.00001 -0.00009 0.00005 -0.00004 2.05143 R9 2.79263 -0.00093 -0.00178 -0.00382 -0.00561 2.78702 R10 2.05095 0.00018 -0.00023 0.00059 0.00036 2.05131 R11 2.79269 -0.00036 -0.00281 -0.00306 -0.00587 2.78682 R12 3.02684 -0.00120 0.00245 -0.00522 -0.00277 3.02407 R13 2.09126 0.00022 0.00084 0.00093 0.00177 2.09303 R14 2.57203 -0.00012 0.00064 0.00020 0.00084 2.57287 R15 2.05129 -0.00008 -0.00019 0.00015 -0.00004 2.05125 R16 2.04925 0.00000 -0.00008 0.00015 0.00007 2.04933 R17 2.28949 -0.00031 -0.00181 0.00005 -0.00176 2.28773 R18 2.29017 0.00011 -0.00030 0.00007 -0.00022 2.28995 R19 2.06790 0.00006 0.00001 0.00032 0.00033 2.06823 R20 2.06742 0.00003 0.00002 0.00004 0.00005 2.06747 R21 2.06700 0.00002 0.00001 0.00012 0.00013 2.06713 R22 2.06708 0.00001 0.00001 0.00005 0.00006 2.06714 R23 2.06760 0.00002 0.00003 0.00003 0.00006 2.06766 R24 2.06808 0.00004 0.00007 0.00022 0.00029 2.06836 A1 1.94044 0.00017 0.00076 0.00129 0.00205 1.94249 A2 1.92565 -0.00009 -0.00081 -0.00045 -0.00126 1.92439 A3 1.88561 -0.00004 0.00038 -0.00157 -0.00120 1.88441 A4 1.93530 0.00001 0.00002 0.00053 0.00056 1.93586 A5 1.88839 -0.00006 -0.00005 0.00021 0.00016 1.88855 A6 1.88654 0.00000 -0.00031 -0.00009 -0.00039 1.88615 A7 2.09426 0.00015 0.00002 0.00019 0.00023 2.09448 A8 2.10227 0.00001 0.00017 -0.00032 -0.00014 2.10213 A9 2.08642 -0.00016 -0.00021 0.00007 -0.00017 2.08625 A10 2.11442 0.00007 -0.00041 -0.00014 -0.00059 2.11383 A11 2.07188 -0.00004 -0.00005 0.00074 0.00071 2.07258 A12 2.09612 -0.00002 0.00033 -0.00056 -0.00023 2.09589 A13 2.10411 0.00021 -0.00073 -0.00087 -0.00166 2.10245 A14 2.12153 0.00015 0.00069 0.00098 0.00169 2.12322 A15 2.05730 -0.00036 0.00001 -0.00014 -0.00010 2.05720 A16 2.03503 -0.00023 0.00107 0.00155 0.00247 2.03750 A17 1.95254 -0.00031 0.00295 0.00058 0.00348 1.95602 A18 1.88624 -0.00011 -0.00209 -0.00566 -0.00774 1.87850 A19 1.94151 0.00082 0.00132 0.00634 0.00761 1.94912 A20 1.89182 -0.00045 -0.00130 -0.00802 -0.00930 1.88251 A21 1.72952 0.00033 -0.00287 0.00465 0.00181 1.73134 A22 2.10684 0.00022 -0.00097 -0.00085 -0.00187 2.10497 A23 2.05209 -0.00014 0.00041 0.00138 0.00181 2.05390 A24 2.12402 -0.00007 0.00052 -0.00058 -0.00004 2.12398 A25 2.11230 -0.00007 0.00018 -0.00040 -0.00025 2.11205 A26 2.08151 -0.00008 -0.00011 0.00025 0.00015 2.08167 A27 2.08867 0.00016 -0.00015 0.00017 0.00003 2.08870 A28 2.02227 -0.00132 -0.00013 -0.00493 -0.00507 2.01720 A29 2.00456 0.00189 -0.00239 0.00580 0.00341 2.00797 A30 2.25549 -0.00059 0.00253 -0.00111 0.00142 2.25691 A31 1.95366 0.00011 -0.00008 0.00038 0.00031 1.95397 A32 1.88806 0.00008 0.00021 0.00101 0.00122 1.88928 A33 1.95085 -0.00004 0.00042 -0.00038 0.00003 1.95088 A34 1.88247 -0.00006 -0.00036 -0.00013 -0.00049 1.88199 A35 1.89882 -0.00008 0.00012 -0.00102 -0.00090 1.89792 A36 1.88761 -0.00001 -0.00035 0.00016 -0.00019 1.88742 A37 1.95291 -0.00007 0.00058 -0.00071 -0.00013 1.95278 A38 1.88621 0.00007 0.00013 0.00101 0.00114 1.88735 A39 1.95060 0.00013 -0.00070 0.00083 0.00013 1.95073 A40 1.88768 0.00001 -0.00021 0.00014 -0.00007 1.88760 A41 1.89931 -0.00008 0.00012 -0.00103 -0.00091 1.89840 A42 1.88489 -0.00006 0.00007 -0.00021 -0.00015 1.88474 D1 2.07830 0.00001 0.00140 0.00759 0.00901 2.08730 D2 -1.03949 -0.00001 0.00227 0.01026 0.01252 -1.02697 D3 -2.05019 0.00008 0.00139 0.00886 0.01025 -2.03994 D4 1.11520 0.00006 0.00226 0.01152 0.01377 1.12898 D5 0.00869 0.00001 0.00079 0.00756 0.00836 0.01705 D6 -3.10910 -0.00001 0.00165 0.01023 0.01188 -3.09722 D7 1.13713 -0.00004 0.00244 -0.00189 0.00056 1.13769 D8 -3.07438 0.00000 0.00209 -0.00117 0.00092 -3.07346 D9 -0.99805 0.00002 0.00204 -0.00056 0.00148 -0.99657 D10 -1.01204 -0.00006 0.00293 -0.00260 0.00033 -1.01171 D11 1.05964 -0.00001 0.00257 -0.00188 0.00069 1.06033 D12 3.13597 0.00000 0.00253 -0.00127 0.00126 3.13722 D13 -3.07812 -0.00003 0.00332 -0.00293 0.00039 -3.07774 D14 -1.00645 0.00002 0.00296 -0.00221 0.00075 -1.00570 D15 1.06988 0.00003 0.00291 -0.00160 0.00131 1.07120 D16 1.00246 -0.00010 0.00005 -0.00148 -0.00142 1.00104 D17 3.07891 -0.00009 0.00023 -0.00109 -0.00086 3.07805 D18 -1.13262 -0.00004 -0.00002 -0.00022 -0.00024 -1.13286 D19 -3.12305 0.00006 0.00047 0.00022 0.00069 -3.12236 D20 -1.04660 0.00007 0.00065 0.00061 0.00125 -1.04535 D21 1.02506 0.00012 0.00040 0.00147 0.00187 1.02693 D22 -1.05585 -0.00001 0.00024 0.00073 0.00097 -1.05488 D23 1.02060 0.00000 0.00042 0.00112 0.00153 1.02213 D24 3.09226 0.00005 0.00017 0.00198 0.00215 3.09441 D25 -3.08811 -0.00016 0.00234 -0.00473 -0.00239 -3.09050 D26 0.01147 -0.00004 -0.00174 -0.00352 -0.00524 0.00623 D27 0.02989 -0.00014 0.00149 -0.00738 -0.00588 0.02402 D28 3.12948 -0.00002 -0.00260 -0.00616 -0.00873 3.12075 D29 3.09208 0.00008 -0.00124 0.00399 0.00275 3.09483 D30 -0.00906 0.00007 0.00129 0.00344 0.00472 -0.00434 D31 -0.02581 0.00006 -0.00038 0.00664 0.00624 -0.01957 D32 -3.12696 0.00005 0.00215 0.00609 0.00822 -3.11874 D33 -0.08275 0.00021 -0.00731 0.00048 -0.00679 -0.08953 D34 3.08327 0.00024 -0.00557 0.00199 -0.00355 3.07973 D35 3.10143 0.00009 -0.00316 -0.00078 -0.00392 3.09752 D36 -0.01573 0.00012 -0.00142 0.00073 -0.00068 -0.01641 D37 0.12548 -0.00024 0.01163 0.00697 0.01862 0.14409 D38 2.38766 0.00043 0.01735 0.01824 0.03560 2.42326 D39 -2.00936 0.00061 0.01428 0.02099 0.03527 -1.97409 D40 -3.03966 -0.00026 0.00996 0.00554 0.01552 -3.02414 D41 -0.77748 0.00041 0.01568 0.01681 0.03251 -0.74498 D42 1.10868 0.00059 0.01261 0.01956 0.03218 1.14086 D43 -0.12172 0.00016 -0.01055 -0.00771 -0.01825 -0.13997 D44 3.04262 0.00012 -0.00853 -0.00502 -0.01356 3.02906 D45 -2.38913 0.00003 -0.01702 -0.01618 -0.03322 -2.42236 D46 0.77520 -0.00001 -0.01501 -0.01350 -0.02853 0.74667 D47 2.01021 -0.00052 -0.01361 -0.02051 -0.03410 1.97610 D48 -1.10864 -0.00055 -0.01159 -0.01783 -0.02941 -1.13805 D49 0.37581 0.00016 0.01313 0.00390 0.01702 0.39283 D50 -2.80638 -0.00030 0.01354 -0.00169 0.01184 -2.79454 D51 2.68576 0.00029 0.01833 0.01227 0.03060 2.71637 D52 -0.49643 -0.00017 0.01874 0.00669 0.02542 -0.47101 D53 -1.60958 0.00023 0.01590 0.00774 0.02365 -1.58593 D54 1.49141 -0.00023 0.01631 0.00215 0.01847 1.50988 D55 0.07497 -0.00007 0.00517 0.00093 0.00607 0.08104 D56 -3.10724 -0.00006 0.00263 0.00149 0.00409 -3.10315 D57 -3.09032 -0.00003 0.00307 -0.00184 0.00121 -3.08911 D58 0.01066 -0.00002 0.00052 -0.00129 -0.00077 0.00989 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.121227 0.001800 NO RMS Displacement 0.021878 0.001200 NO Predicted change in Energy=-6.639805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014659 0.016937 -0.026855 2 6 0 0.007623 -0.022325 1.467889 3 6 0 1.242532 -0.037405 2.188636 4 6 0 1.263438 -0.132605 3.547634 5 6 0 0.006144 -0.109308 4.318206 6 6 0 -1.247691 -0.169383 3.544193 7 6 0 -1.228805 -0.078730 2.185841 8 1 0 -2.162355 -0.088632 1.634084 9 1 0 -2.177470 -0.261200 4.096765 10 7 0 0.014036 -1.172583 5.514132 11 8 0 1.108568 -1.520295 5.897129 12 8 0 -1.079834 -1.475477 5.938558 13 1 0 -0.005889 0.825346 4.912360 14 1 0 2.195608 -0.201838 4.099530 15 1 0 2.173260 -0.013927 1.630372 16 6 0 -0.692780 -1.227167 -0.626660 17 1 0 -1.759755 -1.247903 -0.383810 18 1 0 -0.597886 -1.183378 -1.715716 19 1 0 -0.235713 -2.159358 -0.282160 20 6 0 -0.646130 1.329306 -0.533920 21 1 0 -0.146997 2.217459 -0.135630 22 1 0 -0.564090 1.352553 -1.624750 23 1 0 -1.708279 1.375786 -0.273773 24 1 0 1.057853 0.011161 -0.360058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495276 0.000000 3 C 2.533580 1.429932 0.000000 4 C 3.789298 2.431990 1.362489 0.000000 5 C 4.346902 2.851644 2.463513 1.474827 0.000000 6 C 3.792179 2.430736 2.838338 2.511400 1.474722 7 C 2.539956 1.430870 2.471684 2.840538 2.464348 8 H 2.740302 2.177342 3.450132 3.924241 3.450699 9 H 4.678358 3.426760 3.922685 3.486823 2.200063 10 N 5.667230 4.206569 3.722467 2.551407 1.600268 11 O 6.217178 4.803557 3.996227 2.733093 2.387304 12 O 6.245908 4.825049 4.639327 3.607042 2.381451 13 H 5.004977 3.547268 3.117943 2.095552 1.107584 14 H 4.672414 3.427103 2.141707 1.085506 2.202302 15 H 2.721564 2.171740 1.085571 2.125501 3.453975 16 C 1.551784 2.515819 3.617576 4.738099 5.117597 17 H 2.208118 2.838037 4.134793 5.083290 5.150121 18 H 2.160606 3.442386 4.465910 5.680801 6.158464 19 H 2.205477 2.772868 3.576692 4.585031 5.042278 20 C 1.554371 2.502306 3.584307 4.737374 5.102763 21 H 2.209131 2.758951 3.523836 4.591140 5.027320 22 H 2.161502 3.432428 4.442722 5.683231 6.146619 23 H 2.208156 2.816454 4.094857 5.070453 5.121622 24 H 1.095130 2.108434 2.555838 3.915736 4.796536 6 7 8 9 10 6 C 0.000000 7 C 1.361505 0.000000 8 H 2.119350 1.084458 0.000000 9 H 1.085475 2.141236 2.468766 0.000000 10 N 2.545393 3.717350 4.578908 2.764462 0.000000 11 O 3.593498 4.616826 5.560768 3.952806 1.210615 12 O 2.732589 4.006992 4.650128 2.464037 1.211790 13 H 2.098437 3.121984 4.028994 2.561551 2.086683 14 H 3.487944 3.924788 5.008301 4.373482 2.775373 15 H 3.922981 3.447722 4.336260 5.007304 4.592202 16 C 4.338530 3.084865 2.926923 5.044615 6.181577 17 H 4.105438 2.872626 2.361757 4.606910 6.159362 18 H 5.396023 4.103711 3.855799 6.093474 7.255706 19 H 4.430020 3.377318 3.416409 5.152515 5.884990 20 C 4.386223 3.117559 3.001621 5.130103 6.578313 21 H 4.522128 3.439770 3.537175 5.308459 6.590761 22 H 5.431535 4.124442 3.905312 6.159783 7.594352 23 H 4.144460 2.897449 2.447575 4.690572 6.554418 24 H 4.537764 3.423227 3.788971 5.514052 6.082509 11 12 13 14 15 11 O 0.000000 12 O 2.189252 0.000000 13 H 2.777375 2.738654 0.000000 14 H 2.480191 3.966446 2.561716 0.000000 15 H 4.648433 5.592782 4.027967 2.476399 0.000000 16 C 6.774260 6.581304 5.946879 5.633023 3.844520 17 H 6.910258 6.362895 5.951792 6.069554 4.587836 18 H 7.809027 7.674992 6.951030 6.525650 4.499241 19 H 6.356029 6.314869 5.995358 5.379815 3.750174 20 C 7.249661 7.067382 5.506892 5.647011 3.799657 21 H 7.207040 7.169639 5.238330 5.410858 3.671708 22 H 8.223728 8.091191 6.582048 6.542129 4.467234 23 H 7.375767 6.864233 5.486081 6.070832 4.541301 24 H 6.442074 6.815597 5.439930 4.607361 2.281792 16 17 18 19 20 16 C 0.000000 17 H 1.094459 0.000000 18 H 1.094059 1.768636 0.000000 19 H 1.093879 1.778704 1.771662 0.000000 20 C 2.558580 2.811530 2.777147 3.521733 0.000000 21 H 3.521993 3.830315 3.776991 4.380167 1.093885 22 H 2.769061 3.119602 2.537787 3.774109 1.094158 23 H 2.816226 2.626500 3.140301 3.829590 1.094531 24 H 2.160845 3.086215 2.450756 2.527951 2.161317 21 22 23 24 21 H 0.000000 22 H 1.771865 0.000000 23 H 1.779072 1.770550 0.000000 24 H 2.523842 2.455499 3.085633 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.738091 0.357803 0.224942 2 6 0 1.274561 0.255092 -0.063815 3 6 0 0.462014 1.431724 -0.066933 4 6 0 -0.883417 1.357692 -0.268701 5 6 0 -1.519805 0.069488 -0.601350 6 6 0 -0.669439 -1.132337 -0.515898 7 6 0 0.670952 -1.019544 -0.305369 8 1 0 1.287475 -1.911367 -0.280858 9 1 0 -1.146024 -2.097989 -0.652422 10 7 0 -2.907627 -0.132382 0.169400 11 8 0 -3.448520 0.882897 0.546537 12 8 0 -3.289249 -1.279897 0.246905 13 1 0 -1.902113 0.142071 -1.638323 14 1 0 -1.516498 2.237934 -0.216688 15 1 0 0.929774 2.389847 0.137185 16 6 0 3.123767 -0.466473 1.481864 17 1 0 2.975650 -1.539963 1.328496 18 1 0 4.185451 -0.300830 1.687669 19 1 0 2.553616 -0.155194 2.361980 20 6 0 3.563768 -0.096226 -1.011256 21 1 0 3.318079 0.488190 -1.902703 22 1 0 4.624003 0.054153 -0.786603 23 1 0 3.412432 -1.157320 -1.233009 24 1 0 2.970742 1.409817 0.421031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3175541 0.4683415 0.4401438 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.6534814013 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.11D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004994 -0.000432 -0.000254 Ang= -0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985024459 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -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 -0.000071639 -0.000223335 0.000316927 2 6 0.000326102 0.000040987 -0.000402673 3 6 -0.000070894 0.000039845 0.000224415 4 6 0.000438062 0.000444178 -0.000942439 5 6 0.000640028 -0.002752515 0.003303021 6 6 -0.000705914 0.000766726 -0.001403853 7 6 -0.000478037 -0.000033921 0.000409594 8 1 0.000090714 -0.000046649 -0.000065358 9 1 0.000085229 -0.000076470 0.000073954 10 7 -0.001373685 0.002283618 -0.002518213 11 8 0.001122272 -0.000566959 0.000766557 12 8 0.000132634 -0.000635932 0.000776055 13 1 -0.000092901 0.000623723 -0.000544140 14 1 -0.000039762 -0.000017621 0.000187892 15 1 -0.000001838 -0.000115202 -0.000013667 16 6 0.000040141 0.000145192 -0.000114547 17 1 0.000018975 -0.000094352 -0.000055991 18 1 -0.000019311 -0.000005408 -0.000004951 19 1 -0.000001632 -0.000008291 0.000019753 20 6 -0.000032194 0.000158551 -0.000033169 21 1 -0.000013943 0.000019434 0.000021461 22 1 0.000008008 -0.000027848 -0.000000415 23 1 0.000002977 0.000037154 0.000044778 24 1 -0.000003394 0.000045095 -0.000044993 ------------------------------------------------------------------- Cartesian Forces: Max 0.003303021 RMS 0.000760207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450535 RMS 0.000301070 Search for a local minimum. Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 9 10 DE= -8.69D-05 DEPred=-6.64D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.0973D+00 3.5664D-01 Trust test= 1.31D+00 RLast= 1.19D-01 DXMaxT set to 6.52D-01 ITU= 1 1 1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00169 0.00231 0.00234 0.00443 0.00649 Eigenvalues --- 0.01466 0.02097 0.02116 0.02120 0.02140 Eigenvalues --- 0.02142 0.02154 0.03893 0.04258 0.04709 Eigenvalues --- 0.05246 0.05266 0.05662 0.05711 0.05727 Eigenvalues --- 0.06297 0.07106 0.07494 0.15141 0.15977 Eigenvalues --- 0.15985 0.15997 0.15998 0.16000 0.16001 Eigenvalues --- 0.16013 0.16045 0.16111 0.16670 0.18008 Eigenvalues --- 0.18608 0.19716 0.21956 0.23311 0.23994 Eigenvalues --- 0.24995 0.26610 0.28464 0.28810 0.30200 Eigenvalues --- 0.33811 0.33941 0.34056 0.34067 0.34071 Eigenvalues --- 0.34191 0.34193 0.34330 0.34943 0.35036 Eigenvalues --- 0.35103 0.35234 0.36042 0.41826 0.42275 Eigenvalues --- 0.45512 0.46486 0.46581 0.57289 0.82509 Eigenvalues --- 1.16166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.13765160D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60569 -0.63912 0.03343 Iteration 1 RMS(Cart)= 0.02354483 RMS(Int)= 0.00029991 Iteration 2 RMS(Cart)= 0.00042509 RMS(Int)= 0.00001878 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82566 -0.00015 0.00064 0.00003 0.00067 2.82633 R2 2.93245 0.00002 -0.00131 -0.00009 -0.00139 2.93105 R3 2.93733 0.00015 -0.00036 0.00047 0.00011 2.93745 R4 2.06950 0.00001 0.00017 0.00001 0.00018 2.06968 R5 2.70218 0.00005 -0.00117 0.00000 -0.00118 2.70100 R6 2.70395 0.00030 -0.00082 0.00062 -0.00022 2.70373 R7 2.57473 -0.00011 0.00061 0.00009 0.00070 2.57543 R8 2.05143 0.00000 -0.00001 0.00000 -0.00001 2.05142 R9 2.78702 0.00061 -0.00319 0.00114 -0.00204 2.78498 R10 2.05131 0.00006 0.00024 -0.00011 0.00014 2.05145 R11 2.78682 0.00121 -0.00323 0.00182 -0.00141 2.78541 R12 3.02407 -0.00145 -0.00196 -0.00633 -0.00829 3.01578 R13 2.09303 0.00024 0.00098 0.00106 0.00203 2.09506 R14 2.57287 -0.00020 0.00044 -0.00012 0.00032 2.57319 R15 2.05125 -0.00003 0.00000 0.00009 0.00008 2.05134 R16 2.04933 -0.00004 0.00005 -0.00017 -0.00012 2.04921 R17 2.28773 0.00142 -0.00086 0.00146 0.00060 2.28833 R18 2.28995 0.00031 -0.00010 0.00011 0.00001 2.28996 R19 2.06823 -0.00003 0.00020 -0.00011 0.00008 2.06831 R20 2.06747 0.00000 0.00003 -0.00003 0.00000 2.06747 R21 2.06713 0.00001 0.00008 0.00005 0.00012 2.06725 R22 2.06714 0.00002 0.00003 0.00008 0.00012 2.06726 R23 2.06766 0.00000 0.00003 -0.00001 0.00002 2.06768 R24 2.06836 0.00000 0.00016 0.00004 0.00021 2.06857 A1 1.94249 0.00022 0.00115 0.00222 0.00338 1.94586 A2 1.92439 -0.00020 -0.00067 -0.00170 -0.00238 1.92201 A3 1.88441 0.00001 -0.00077 0.00047 -0.00030 1.88410 A4 1.93586 0.00004 0.00033 0.00032 0.00066 1.93651 A5 1.88855 -0.00008 0.00010 -0.00032 -0.00022 1.88834 A6 1.88615 0.00001 -0.00020 -0.00106 -0.00126 1.88489 A7 2.09448 0.00002 0.00014 0.00024 0.00038 2.09486 A8 2.10213 -0.00003 -0.00010 0.00015 0.00005 2.10218 A9 2.08625 0.00002 -0.00008 -0.00020 -0.00031 2.08595 A10 2.11383 0.00019 -0.00031 0.00046 0.00014 2.11398 A11 2.07258 -0.00010 0.00043 -0.00024 0.00020 2.07278 A12 2.09589 -0.00008 -0.00017 -0.00020 -0.00037 2.09552 A13 2.10245 0.00015 -0.00092 0.00020 -0.00071 2.10174 A14 2.12322 0.00010 0.00095 0.00081 0.00175 2.12497 A15 2.05720 -0.00026 -0.00006 -0.00105 -0.00113 2.05607 A16 2.03750 -0.00051 0.00137 -0.00122 0.00005 2.03754 A17 1.95602 -0.00004 0.00177 0.00325 0.00494 1.96096 A18 1.87850 -0.00002 -0.00445 -0.00376 -0.00826 1.87024 A19 1.94912 0.00074 0.00446 0.00425 0.00865 1.95778 A20 1.88251 -0.00024 -0.00549 -0.00542 -0.01095 1.87156 A21 1.73134 0.00014 0.00142 0.00252 0.00401 1.73535 A22 2.10497 0.00020 -0.00102 0.00050 -0.00052 2.10445 A23 2.05390 -0.00021 0.00105 -0.00100 0.00004 2.05394 A24 2.12398 0.00001 -0.00008 0.00046 0.00036 2.12434 A25 2.11205 -0.00002 -0.00018 -0.00006 -0.00024 2.11180 A26 2.08167 -0.00009 0.00011 -0.00042 -0.00031 2.08136 A27 2.08870 0.00011 0.00004 0.00054 0.00058 2.08928 A28 2.01720 -0.00015 -0.00306 0.00095 -0.00211 2.01509 A29 2.00797 0.00117 0.00234 0.00199 0.00432 2.01229 A30 2.25691 -0.00102 0.00057 -0.00289 -0.00232 2.25459 A31 1.95397 0.00015 0.00019 0.00108 0.00127 1.95524 A32 1.88928 0.00001 0.00072 0.00000 0.00071 1.89000 A33 1.95088 -0.00004 -0.00003 -0.00009 -0.00012 1.95077 A34 1.88199 -0.00007 -0.00025 -0.00061 -0.00086 1.88112 A35 1.89792 -0.00006 -0.00056 -0.00020 -0.00076 1.89716 A36 1.88742 0.00000 -0.00008 -0.00023 -0.00031 1.88711 A37 1.95278 0.00000 -0.00015 0.00031 0.00016 1.95294 A38 1.88735 -0.00004 0.00067 -0.00029 0.00038 1.88773 A39 1.95073 0.00003 0.00016 -0.00036 -0.00020 1.95053 A40 1.88760 0.00002 -0.00002 0.00009 0.00008 1.88768 A41 1.89840 -0.00003 -0.00056 -0.00012 -0.00068 1.89771 A42 1.88474 0.00002 -0.00010 0.00039 0.00029 1.88504 D1 2.08730 0.00005 0.00529 0.00494 0.01024 2.09754 D2 -1.02697 -0.00006 0.00733 -0.00291 0.00442 -1.02255 D3 -2.03994 0.00011 0.00605 0.00570 0.01175 -2.02819 D4 1.12898 0.00000 0.00808 -0.00215 0.00593 1.13491 D5 0.01705 0.00002 0.00497 0.00375 0.00872 0.02577 D6 -3.09722 -0.00009 0.00700 -0.00410 0.00290 -3.09432 D7 1.13769 -0.00006 0.00006 0.00293 0.00298 1.14067 D8 -3.07346 -0.00004 0.00032 0.00282 0.00314 -3.07032 D9 -0.99657 -0.00006 0.00066 0.00247 0.00314 -0.99343 D10 -1.01171 0.00002 -0.00014 0.00331 0.00317 -1.00854 D11 1.06033 0.00003 0.00013 0.00320 0.00332 1.06365 D12 3.13722 0.00002 0.00047 0.00286 0.00333 3.14055 D13 -3.07774 0.00003 -0.00014 0.00460 0.00446 -3.07328 D14 -1.00570 0.00004 0.00012 0.00449 0.00461 -1.00109 D15 1.07120 0.00003 0.00046 0.00415 0.00461 1.07581 D16 1.00104 -0.00009 -0.00087 0.00213 0.00126 1.00230 D17 3.07805 -0.00008 -0.00055 0.00224 0.00170 3.07974 D18 -1.13286 -0.00007 -0.00014 0.00232 0.00218 -1.13068 D19 -3.12236 0.00008 0.00036 0.00399 0.00436 -3.11801 D20 -1.04535 0.00008 0.00069 0.00410 0.00479 -1.04056 D21 1.02693 0.00010 0.00109 0.00419 0.00527 1.03220 D22 -1.05488 0.00001 0.00056 0.00314 0.00370 -1.05118 D23 1.02213 0.00001 0.00088 0.00325 0.00414 1.02627 D24 3.09441 0.00003 0.00128 0.00334 0.00462 3.09903 D25 -3.09050 -0.00018 -0.00172 -0.00886 -0.01057 -3.10108 D26 0.00623 -0.00008 -0.00298 -0.00838 -0.01136 -0.00513 D27 0.02402 -0.00007 -0.00373 -0.00107 -0.00480 0.01921 D28 3.12075 0.00003 -0.00499 -0.00060 -0.00559 3.11516 D29 3.09483 0.00012 0.00181 0.00856 0.01037 3.10519 D30 -0.00434 0.00008 0.00271 0.00684 0.00955 0.00521 D31 -0.01957 0.00002 0.00383 0.00074 0.00457 -0.01501 D32 -3.11874 -0.00003 0.00473 -0.00098 0.00375 -3.11499 D33 -0.08953 0.00018 -0.00327 -0.00065 -0.00392 -0.09346 D34 3.07973 0.00019 -0.00151 0.00135 -0.00016 3.07956 D35 3.09752 0.00007 -0.00201 -0.00113 -0.00314 3.09437 D36 -0.01641 0.00009 -0.00025 0.00086 0.00062 -0.01580 D37 0.14409 -0.00029 0.00995 0.00242 0.01238 0.15647 D38 2.42326 0.00026 0.01958 0.01080 0.03038 2.45364 D39 -1.97409 0.00039 0.01973 0.01329 0.03299 -1.94110 D40 -3.02414 -0.00030 0.00826 0.00053 0.00881 -3.01533 D41 -0.74498 0.00025 0.01790 0.00891 0.02681 -0.71817 D42 1.14086 0.00038 0.01805 0.01139 0.02942 1.17028 D43 -0.13997 0.00023 -0.00985 -0.00278 -0.01265 -0.15262 D44 3.02906 0.00019 -0.00724 -0.00110 -0.00836 3.02070 D45 -2.42236 0.00004 -0.01818 -0.01068 -0.02889 -2.45125 D46 0.74667 0.00001 -0.01556 -0.00900 -0.02460 0.72208 D47 1.97610 -0.00034 -0.01910 -0.01279 -0.03185 1.94425 D48 -1.13805 -0.00038 -0.01649 -0.01111 -0.02756 -1.16561 D49 0.39283 0.00008 0.00881 0.02007 0.02884 0.42168 D50 -2.79454 0.00002 0.00563 0.02082 0.02641 -2.76813 D51 2.71637 0.00000 0.01644 0.02528 0.04175 2.75811 D52 -0.47101 -0.00007 0.01326 0.02603 0.03931 -0.43169 D53 -1.58593 0.00006 0.01251 0.02190 0.03442 -1.55151 D54 1.50988 -0.00001 0.00932 0.02265 0.03198 1.54187 D55 0.08104 -0.00008 0.00308 0.00130 0.00438 0.08542 D56 -3.10315 -0.00003 0.00218 0.00300 0.00518 -3.09797 D57 -3.08911 -0.00004 0.00038 -0.00047 -0.00009 -3.08921 D58 0.00989 0.00000 -0.00053 0.00123 0.00070 0.01059 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.139899 0.001800 NO RMS Displacement 0.023569 0.001200 NO Predicted change in Energy=-4.174142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013079 0.013987 -0.029759 2 6 0 0.006579 -0.038329 1.464943 3 6 0 1.240899 -0.052883 2.185475 4 6 0 1.261919 -0.147519 3.544882 5 6 0 0.005355 -0.119074 4.314410 6 6 0 -1.247586 -0.191060 3.541386 7 6 0 -1.229462 -0.100620 2.182841 8 1 0 -2.162752 -0.114438 1.630850 9 1 0 -2.176615 -0.287243 4.094567 10 7 0 0.018746 -1.145127 5.536653 11 8 0 1.115850 -1.446264 5.951428 12 8 0 -1.072348 -1.471150 5.950988 13 1 0 -0.011137 0.835183 4.878545 14 1 0 2.193222 -0.216581 4.098402 15 1 0 2.171775 -0.030236 1.627437 16 6 0 -0.699212 -1.219055 -0.644570 17 1 0 -1.767335 -1.237132 -0.406402 18 1 0 -0.600438 -1.165356 -1.732837 19 1 0 -0.248881 -2.157440 -0.307900 20 6 0 -0.640393 1.335905 -0.521450 21 1 0 -0.134427 2.216737 -0.115430 22 1 0 -0.561696 1.370063 -1.612250 23 1 0 -1.701388 1.386898 -0.257009 24 1 0 1.056294 0.007769 -0.363205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495632 0.000000 3 C 2.533629 1.429309 0.000000 4 C 3.789953 2.431861 1.362859 0.000000 5 C 4.346214 2.850611 2.462380 1.473748 0.000000 6 C 3.792677 2.430612 2.837278 2.509885 1.473978 7 C 2.540206 1.430754 2.470824 2.839777 2.463473 8 H 2.740138 2.176997 3.449092 3.923389 3.449957 9 H 4.679270 3.426838 3.921601 3.484995 2.199456 10 N 5.685818 4.219476 3.730556 2.551049 1.595882 11 O 6.254841 4.831284 4.017405 2.738528 2.382112 12 O 6.257245 4.831320 4.641301 3.604184 2.380743 13 H 4.976586 3.523637 3.099820 2.089265 1.108660 14 H 4.674174 3.427578 2.143130 1.085578 2.200666 15 H 2.721805 2.171299 1.085564 2.125604 3.452693 16 C 1.551047 2.518393 3.623968 4.748235 5.128144 17 H 2.208401 2.843560 4.143639 5.096694 5.165129 18 H 2.160493 3.444482 4.470044 5.688470 6.166920 19 H 2.204787 2.774683 3.586855 4.600678 5.058194 20 C 1.554429 2.500570 3.577071 4.728043 5.091120 21 H 2.209344 2.757315 3.512387 4.575738 5.009894 22 H 2.161847 3.431562 4.438112 5.676674 6.137131 23 H 2.208149 2.813102 4.086043 5.058656 5.106741 24 H 1.095226 2.108590 2.556077 3.916573 4.795899 6 7 8 9 10 6 C 0.000000 7 C 1.361673 0.000000 8 H 2.119799 1.084396 0.000000 9 H 1.085520 2.141640 2.469808 0.000000 10 N 2.548516 3.727878 4.590921 2.763185 0.000000 11 O 3.601343 4.638264 5.584835 3.953681 1.210933 12 O 2.734140 4.012725 4.657600 2.463198 1.211796 13 H 2.090449 3.102719 4.009832 2.561984 2.087014 14 H 3.485697 3.923976 5.007370 4.370410 2.767510 15 H 3.921874 3.447005 4.335346 5.006124 4.600053 16 C 4.345080 3.086473 2.922270 5.050783 6.223219 17 H 4.116970 2.878393 2.359490 4.618281 6.206324 18 H 5.402360 4.106321 3.854821 6.100332 7.295841 19 H 4.436335 3.375773 3.405219 5.157084 5.937610 20 C 4.382573 3.118301 3.008898 5.128567 6.579559 21 H 4.517623 3.442571 3.549362 5.307025 6.578118 22 H 5.428399 4.124504 3.909580 6.158115 7.600652 23 H 4.138079 2.896255 2.455785 4.686662 6.552598 24 H 4.537976 3.423270 3.788594 5.514568 6.100328 11 12 13 14 15 11 O 0.000000 12 O 2.188339 0.000000 13 H 2.761553 2.755988 0.000000 14 H 2.471144 3.958530 2.563987 0.000000 15 H 4.670868 5.594073 4.010456 2.478075 0.000000 16 C 6.844944 6.610913 5.932803 5.645079 3.849399 17 H 6.984160 6.399545 5.942171 6.084472 4.594528 18 H 7.878609 7.704374 6.932519 6.535141 4.501678 19 H 6.445731 6.350021 5.992623 5.398732 3.759003 20 C 7.261060 7.068139 5.459546 5.637608 3.793724 21 H 7.196355 7.161119 5.183019 5.394013 3.661289 22 H 8.243486 8.095419 6.536026 6.535943 4.464109 23 H 7.382975 6.863189 5.434635 6.058774 4.534401 24 H 6.480150 6.825492 5.412945 4.609651 2.282192 16 17 18 19 20 16 C 0.000000 17 H 1.094503 0.000000 18 H 1.094059 1.768115 0.000000 19 H 1.093943 1.778306 1.771516 0.000000 20 C 2.558600 2.811361 2.779453 3.521696 0.000000 21 H 3.521880 3.831483 3.777794 4.379905 1.093946 22 H 2.767462 3.115301 2.538580 3.773918 1.094168 23 H 2.818785 2.629106 3.147087 3.830757 1.094641 24 H 2.160107 3.086183 2.448852 2.528769 2.160493 21 22 23 24 21 H 0.000000 22 H 1.771972 0.000000 23 H 1.778776 1.770835 0.000000 24 H 2.521656 2.456389 3.085139 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.745638 0.356978 0.221490 2 6 0 1.278032 0.253990 -0.047657 3 6 0 0.463750 1.428556 -0.031462 4 6 0 -0.882954 1.354821 -0.227261 5 6 0 -1.516902 0.071385 -0.577739 6 6 0 -0.667391 -1.130735 -0.501246 7 6 0 0.674171 -1.018970 -0.296623 8 1 0 1.291822 -1.910174 -0.283288 9 1 0 -1.144559 -2.095329 -0.643452 10 7 0 -2.918584 -0.133914 0.157096 11 8 0 -3.480902 0.882630 0.498850 12 8 0 -3.292823 -1.282984 0.246717 13 1 0 -1.871511 0.156894 -1.624671 14 1 0 -1.518774 2.232208 -0.160882 15 1 0 0.930539 2.384828 0.183253 16 6 0 3.157154 -0.485175 1.457280 17 1 0 3.015299 -1.557332 1.289074 18 1 0 4.220585 -0.315055 1.649997 19 1 0 2.598374 -0.193486 2.351369 20 6 0 3.551466 -0.071746 -1.036719 21 1 0 3.290098 0.528999 -1.912796 22 1 0 4.615160 0.075914 -0.827067 23 1 0 3.397409 -1.128623 -1.276545 24 1 0 2.977655 1.406757 0.430422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3401840 0.4661640 0.4374175 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.4039924784 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.09D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004813 -0.000746 -0.000535 Ang= -0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985079453 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 0.000192930 -0.000341968 0.000289913 2 6 0.000095540 0.000470765 -0.000607381 3 6 0.000182216 -0.000146369 0.000419173 4 6 0.001100401 0.000134085 -0.001116962 5 6 0.000006633 -0.001793587 0.003455896 6 6 -0.001331701 0.000251552 -0.001576625 7 6 -0.000399919 -0.000175813 0.000471863 8 1 0.000023368 -0.000059342 -0.000018746 9 1 0.000070290 0.000037860 0.000053973 10 7 -0.000852857 0.002222726 -0.002387756 11 8 0.001461961 -0.000596333 0.000639550 12 8 -0.000440468 -0.000495767 0.000471210 13 1 0.000055104 0.000278680 -0.000205206 14 1 0.000010315 0.000078211 0.000124331 15 1 0.000017301 -0.000080594 0.000001483 16 6 -0.000103069 -0.000058813 -0.000076954 17 1 0.000022026 -0.000004558 0.000000385 18 1 0.000013761 0.000025437 0.000008136 19 1 0.000017004 0.000015177 -0.000003885 20 6 -0.000192537 0.000307612 0.000052778 21 1 0.000009952 -0.000014670 0.000001903 22 1 0.000023778 -0.000052868 0.000008446 23 1 0.000034652 -0.000000860 -0.000017411 24 1 -0.000016678 -0.000000565 0.000011887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003455896 RMS 0.000733153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001706780 RMS 0.000320829 Search for a local minimum. Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 8 9 10 11 DE= -5.50D-05 DEPred=-4.17D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.0973D+00 3.7922D-01 Trust test= 1.32D+00 RLast= 1.26D-01 DXMaxT set to 6.52D-01 ITU= 1 1 1 1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00232 0.00233 0.00405 0.00661 Eigenvalues --- 0.01500 0.02021 0.02105 0.02122 0.02135 Eigenvalues --- 0.02143 0.02152 0.03883 0.04044 0.04709 Eigenvalues --- 0.05228 0.05265 0.05643 0.05704 0.05724 Eigenvalues --- 0.05823 0.07152 0.07395 0.15036 0.15909 Eigenvalues --- 0.15973 0.15989 0.15997 0.16000 0.16003 Eigenvalues --- 0.16016 0.16048 0.16107 0.16598 0.17989 Eigenvalues --- 0.18567 0.19766 0.21471 0.21972 0.23422 Eigenvalues --- 0.24998 0.27022 0.28458 0.28925 0.30180 Eigenvalues --- 0.33834 0.34045 0.34056 0.34070 0.34082 Eigenvalues --- 0.34193 0.34194 0.34776 0.34995 0.35048 Eigenvalues --- 0.35103 0.35254 0.36927 0.41803 0.42169 Eigenvalues --- 0.45484 0.46537 0.46686 0.59935 0.81618 Eigenvalues --- 1.15246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.01896916D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67743 -0.63455 -0.25604 0.21315 Iteration 1 RMS(Cart)= 0.01837375 RMS(Int)= 0.00016747 Iteration 2 RMS(Cart)= 0.00021776 RMS(Int)= 0.00002439 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82633 -0.00028 -0.00024 -0.00031 -0.00055 2.82578 R2 2.93105 0.00008 -0.00060 -0.00015 -0.00075 2.93030 R3 2.93745 0.00023 0.00022 0.00069 0.00091 2.93836 R4 2.06968 -0.00002 0.00019 -0.00012 0.00006 2.06974 R5 2.70100 0.00037 -0.00051 0.00019 -0.00035 2.70065 R6 2.70373 0.00047 0.00026 0.00054 0.00078 2.70451 R7 2.57543 -0.00026 0.00004 -0.00012 -0.00008 2.57535 R8 2.05142 0.00001 0.00005 -0.00003 0.00002 2.05144 R9 2.78498 0.00122 -0.00032 0.00190 0.00161 2.78659 R10 2.05145 0.00007 0.00028 -0.00008 0.00020 2.05164 R11 2.78541 0.00166 0.00084 0.00211 0.00298 2.78840 R12 3.01578 -0.00171 -0.00752 -0.00789 -0.01541 3.00037 R13 2.09506 0.00014 0.00084 0.00070 0.00154 2.09660 R14 2.57319 -0.00028 -0.00021 -0.00031 -0.00053 2.57266 R15 2.05134 -0.00004 0.00019 -0.00021 -0.00002 2.05131 R16 2.04921 -0.00001 -0.00002 -0.00008 -0.00010 2.04912 R17 2.28833 0.00169 0.00165 0.00121 0.00287 2.29120 R18 2.28996 0.00069 0.00021 0.00078 0.00100 2.29096 R19 2.06831 -0.00002 0.00007 -0.00002 0.00004 2.06835 R20 2.06747 -0.00001 -0.00001 0.00000 -0.00001 2.06746 R21 2.06725 -0.00001 0.00008 -0.00003 0.00005 2.06730 R22 2.06726 -0.00001 0.00008 -0.00003 0.00005 2.06731 R23 2.06768 -0.00001 -0.00001 0.00001 0.00000 2.06768 R24 2.06857 -0.00004 0.00010 -0.00011 -0.00001 2.06856 A1 1.94586 0.00011 0.00182 0.00107 0.00290 1.94876 A2 1.92201 -0.00013 -0.00107 -0.00143 -0.00250 1.91951 A3 1.88410 0.00001 -0.00053 0.00079 0.00026 1.88436 A4 1.93651 0.00002 0.00045 -0.00008 0.00037 1.93688 A5 1.88834 -0.00003 -0.00011 0.00010 0.00000 1.88833 A6 1.88489 0.00002 -0.00065 -0.00045 -0.00110 1.88379 A7 2.09486 -0.00008 0.00025 0.00002 0.00027 2.09513 A8 2.10218 -0.00010 -0.00010 -0.00002 -0.00012 2.10206 A9 2.08595 0.00018 -0.00006 -0.00011 -0.00018 2.08576 A10 2.11398 0.00016 0.00037 0.00031 0.00071 2.11469 A11 2.07278 -0.00006 0.00020 -0.00037 -0.00017 2.07261 A12 2.09552 -0.00009 -0.00050 0.00003 -0.00047 2.09505 A13 2.10174 -0.00001 -0.00002 0.00004 0.00010 2.10183 A14 2.12497 0.00010 0.00076 0.00092 0.00164 2.12661 A15 2.05607 -0.00010 -0.00078 -0.00099 -0.00180 2.05426 A16 2.03754 -0.00035 -0.00064 -0.00103 -0.00161 2.03593 A17 1.96096 -0.00023 0.00135 0.00058 0.00191 1.96288 A18 1.87024 0.00000 -0.00440 -0.00212 -0.00662 1.86362 A19 1.95778 0.00060 0.00523 0.00220 0.00745 1.96523 A20 1.87156 -0.00006 -0.00687 -0.00156 -0.00854 1.86303 A21 1.73535 0.00007 0.00489 0.00195 0.00689 1.74223 A22 2.10445 -0.00001 0.00027 -0.00016 0.00018 2.10464 A23 2.05394 -0.00008 -0.00019 -0.00083 -0.00106 2.05288 A24 2.12434 0.00009 -0.00013 0.00095 0.00079 2.12513 A25 2.11180 0.00005 -0.00031 0.00042 0.00013 2.11193 A26 2.08136 -0.00005 -0.00012 -0.00047 -0.00060 2.08076 A27 2.08928 0.00000 0.00050 0.00002 0.00052 2.08979 A28 2.01509 -0.00004 -0.00155 -0.00046 -0.00202 2.01307 A29 2.01229 0.00050 0.00481 -0.00027 0.00454 2.01683 A30 2.25459 -0.00045 -0.00336 0.00088 -0.00248 2.25211 A31 1.95524 0.00001 0.00093 -0.00020 0.00073 1.95596 A32 1.89000 -0.00004 0.00038 -0.00010 0.00028 1.89027 A33 1.95077 -0.00001 -0.00038 0.00013 -0.00025 1.95051 A34 1.88112 0.00002 -0.00034 0.00005 -0.00030 1.88083 A35 1.89716 0.00001 -0.00064 0.00023 -0.00042 1.89674 A36 1.88711 0.00002 0.00004 -0.00011 -0.00007 1.88704 A37 1.95294 -0.00002 -0.00032 0.00021 -0.00011 1.95282 A38 1.88773 -0.00009 0.00021 -0.00066 -0.00045 1.88728 A39 1.95053 0.00003 0.00038 -0.00014 0.00024 1.95077 A40 1.88768 0.00004 0.00020 0.00002 0.00021 1.88789 A41 1.89771 0.00001 -0.00059 0.00041 -0.00018 1.89753 A42 1.88504 0.00003 0.00014 0.00017 0.00031 1.88535 D1 2.09754 0.00003 0.00630 0.00790 0.01419 2.11173 D2 -1.02255 0.00006 0.00187 0.01402 0.01590 -1.00665 D3 -2.02819 0.00003 0.00738 0.00752 0.01489 -2.01329 D4 1.13491 0.00006 0.00296 0.01364 0.01661 1.15152 D5 0.02577 -0.00001 0.00569 0.00665 0.01233 0.03811 D6 -3.09432 0.00002 0.00127 0.01277 0.01405 -3.08027 D7 1.14067 -0.00005 0.00026 -0.00075 -0.00049 1.14018 D8 -3.07032 -0.00005 0.00064 -0.00088 -0.00024 -3.07056 D9 -0.99343 -0.00006 0.00070 -0.00100 -0.00029 -0.99372 D10 -1.00854 0.00003 0.00003 0.00038 0.00041 -1.00813 D11 1.06365 0.00003 0.00040 0.00026 0.00066 1.06431 D12 3.14055 0.00003 0.00047 0.00014 0.00060 3.14115 D13 -3.07328 0.00001 0.00062 0.00092 0.00153 -3.07174 D14 -1.00109 0.00001 0.00100 0.00079 0.00178 -0.99930 D15 1.07581 0.00000 0.00106 0.00067 0.00173 1.07754 D16 1.00230 -0.00002 0.00075 -0.00078 -0.00002 1.00228 D17 3.07974 -0.00004 0.00094 -0.00106 -0.00011 3.07963 D18 -1.13068 -0.00005 0.00148 -0.00135 0.00013 -1.13056 D19 -3.11801 0.00004 0.00264 -0.00047 0.00217 -3.11584 D20 -1.04056 0.00002 0.00283 -0.00075 0.00207 -1.03848 D21 1.03220 0.00001 0.00336 -0.00105 0.00231 1.03451 D22 -1.05118 0.00003 0.00237 -0.00067 0.00170 -1.04948 D23 1.02627 0.00001 0.00256 -0.00095 0.00161 1.02788 D24 3.09903 0.00001 0.00310 -0.00125 0.00185 3.10088 D25 -3.10108 -0.00006 -0.00897 0.00126 -0.00771 -3.10879 D26 -0.00513 0.00001 -0.00665 0.00070 -0.00597 -0.01110 D27 0.01921 -0.00009 -0.00459 -0.00480 -0.00941 0.00980 D28 3.11516 -0.00002 -0.00227 -0.00536 -0.00767 3.10749 D29 3.10519 0.00000 0.00805 -0.00204 0.00600 3.11120 D30 0.00521 0.00001 0.00573 -0.00112 0.00463 0.00984 D31 -0.01501 0.00003 0.00364 0.00405 0.00770 -0.00731 D32 -3.11499 0.00004 0.00133 0.00497 0.00633 -3.10866 D33 -0.09346 0.00013 0.00238 0.00070 0.00303 -0.09042 D34 3.07956 0.00015 0.00380 0.00175 0.00551 3.08507 D35 3.09437 0.00006 0.00001 0.00128 0.00126 3.09563 D36 -0.01580 0.00008 0.00143 0.00233 0.00374 -0.01206 D37 0.15647 -0.00017 0.00070 0.00384 0.00456 0.16103 D38 2.45364 0.00015 0.00946 0.00671 0.01615 2.46979 D39 -1.94110 0.00014 0.01345 0.00814 0.02157 -1.91953 D40 -3.01533 -0.00018 -0.00063 0.00286 0.00224 -3.01309 D41 -0.71817 0.00014 0.00812 0.00574 0.01384 -0.70433 D42 1.17028 0.00012 0.01212 0.00717 0.01925 1.18953 D43 -0.15262 0.00010 -0.00166 -0.00457 -0.00625 -0.15887 D44 3.02070 0.00009 -0.00002 -0.00320 -0.00323 3.01748 D45 -2.45125 0.00017 -0.00858 -0.00669 -0.01530 -2.46655 D46 0.72208 0.00015 -0.00694 -0.00532 -0.01229 0.70979 D47 1.94425 -0.00017 -0.01312 -0.00917 -0.02224 1.92201 D48 -1.16561 -0.00018 -0.01148 -0.00780 -0.01922 -1.18483 D49 0.42168 -0.00004 0.01069 0.00747 0.01813 0.43981 D50 -2.76813 0.00010 0.00853 0.01045 0.01895 -2.74918 D51 2.75811 -0.00018 0.01622 0.00866 0.02490 2.78301 D52 -0.43169 -0.00005 0.01405 0.01164 0.02571 -0.40598 D53 -1.55151 0.00000 0.01273 0.00867 0.02142 -1.53010 D54 1.54187 0.00014 0.01056 0.01165 0.02223 1.56410 D55 0.08542 -0.00002 -0.00054 0.00075 0.00025 0.08567 D56 -3.09797 -0.00003 0.00177 -0.00019 0.00161 -3.09636 D57 -3.08921 -0.00001 -0.00225 -0.00070 -0.00293 -3.09214 D58 0.01059 -0.00002 0.00006 -0.00165 -0.00158 0.00901 Item Value Threshold Converged? Maximum Force 0.001707 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.105248 0.001800 NO RMS Displacement 0.018402 0.001200 NO Predicted change in Energy=-2.597304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012274 0.009626 -0.030706 2 6 0 0.005174 -0.048710 1.463478 3 6 0 1.238785 -0.060298 2.184911 4 6 0 1.259794 -0.151289 3.544525 5 6 0 0.002260 -0.125772 4.314201 6 6 0 -1.250197 -0.210898 3.538720 7 6 0 -1.231331 -0.121894 2.180370 8 1 0 -2.163548 -0.143873 1.626932 9 1 0 -2.178673 -0.312550 4.091828 10 7 0 0.025407 -1.125429 5.547500 11 8 0 1.126634 -1.390569 5.979972 12 8 0 -1.060475 -1.475950 5.957044 13 1 0 -0.022231 0.842294 4.855663 14 1 0 2.190444 -0.213040 4.100208 15 1 0 2.169977 -0.036661 1.627419 16 6 0 -0.710518 -1.212232 -0.654519 17 1 0 -1.779141 -1.222704 -0.418046 18 1 0 -0.609943 -1.152441 -1.742299 19 1 0 -0.269214 -2.156911 -0.323454 20 6 0 -0.628561 1.341556 -0.513453 21 1 0 -0.113240 2.214606 -0.102354 22 1 0 -0.550344 1.381440 -1.604094 23 1 0 -1.688689 1.401847 -0.247512 24 1 0 1.055403 -0.003114 -0.364340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495338 0.000000 3 C 2.533412 1.429124 0.000000 4 C 3.790050 2.432150 1.362817 0.000000 5 C 4.347027 2.851766 2.463159 1.474599 0.000000 6 C 3.792528 2.430822 2.837342 2.510706 1.475556 7 C 2.540217 1.431166 2.470888 2.840332 2.464751 8 H 2.739622 2.176954 3.448796 3.923836 3.451444 9 H 4.679672 3.427393 3.921604 3.485484 2.200183 10 N 5.692530 4.223621 3.730120 2.546481 1.587727 11 O 6.271411 4.843240 4.023019 2.735863 2.374599 12 O 6.261859 4.833711 4.638928 3.599808 2.377250 13 H 4.956927 3.507358 3.088324 2.085636 1.109474 14 H 4.675303 3.428521 2.144143 1.085683 2.200355 15 H 2.721618 2.171035 1.085576 2.125293 3.453366 16 C 1.550648 2.520299 3.631679 4.758119 5.135817 17 H 2.208583 2.846431 4.151440 5.107350 5.174051 18 H 2.160348 3.445808 4.475885 5.696379 6.173332 19 H 2.204274 2.777215 3.600242 4.617537 5.070214 20 C 1.554912 2.498543 3.568382 4.718227 5.085001 21 H 2.209711 2.754715 3.497820 4.558773 4.999667 22 H 2.161934 3.429858 4.431269 5.668698 6.132150 23 H 2.208746 2.810832 4.077334 5.048299 5.099230 24 H 1.095259 2.108549 2.556479 3.917009 4.797176 6 7 8 9 10 6 C 0.000000 7 C 1.361394 0.000000 8 H 2.119820 1.084345 0.000000 9 H 1.085508 2.141840 2.470706 0.000000 10 N 2.549260 3.731493 4.596284 2.763643 0.000000 11 O 3.605643 4.648281 5.597187 3.956295 1.212449 12 O 2.735807 4.015710 4.662732 2.466353 1.212324 13 H 2.086013 3.090109 3.997807 2.562685 2.086347 14 H 3.486157 3.924619 5.007907 4.370259 2.759437 15 H 3.921865 3.447015 4.334851 5.006015 4.599090 16 C 4.344788 3.081668 2.908214 5.049031 6.246131 17 H 4.118195 2.874655 2.343839 4.618113 6.233265 18 H 5.402369 4.103106 3.844817 6.099456 7.317483 19 H 4.434601 3.366912 3.383021 5.151933 5.968154 20 C 4.383681 3.124372 3.023894 5.132985 6.576385 21 H 4.520306 3.452563 3.571641 5.314480 6.564747 22 H 5.428984 4.128671 3.920273 6.161541 7.600077 23 H 4.138693 2.902684 2.475537 4.691387 6.550375 24 H 4.537934 3.423274 3.787694 5.514747 6.104944 11 12 13 14 15 11 O 0.000000 12 O 2.188895 0.000000 13 H 2.751298 2.768618 0.000000 14 H 2.460036 3.951108 2.565224 0.000000 15 H 4.676147 5.590440 3.999987 2.479156 0.000000 16 C 6.886464 6.626068 5.920888 5.658745 3.858297 17 H 7.028964 6.420466 5.929835 6.098496 4.602842 18 H 7.918704 7.719295 6.917909 6.546719 4.508649 19 H 6.501450 6.366668 5.989949 5.421932 3.775052 20 C 7.260151 7.070518 5.426261 5.625783 3.783468 21 H 7.178389 7.157776 5.145236 5.372333 3.643267 22 H 8.247081 8.099118 6.503694 6.526358 4.455763 23 H 7.382763 6.868252 5.397460 6.046338 4.524817 24 H 6.494644 6.826865 5.396706 4.611353 2.282653 16 17 18 19 20 16 C 0.000000 17 H 1.094525 0.000000 18 H 1.094055 1.767939 0.000000 19 H 1.093970 1.778081 1.771490 0.000000 20 C 2.558994 2.812182 2.780365 3.522003 0.000000 21 H 3.522051 3.832752 3.777981 4.379883 1.093972 22 H 2.766674 3.114196 2.538347 3.773460 1.094169 23 H 2.820618 2.631640 3.149995 3.832158 1.094637 24 H 2.159779 3.086248 2.448081 2.528858 2.160117 21 22 23 24 21 H 0.000000 22 H 1.772130 0.000000 23 H 1.778675 1.771034 0.000000 24 H 2.520445 2.456094 3.085061 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.748417 0.354847 0.225121 2 6 0 1.279406 0.252746 -0.034916 3 6 0 0.462798 1.424946 0.003738 4 6 0 -0.883935 1.353001 -0.192237 5 6 0 -1.517408 0.073938 -0.562579 6 6 0 -0.665682 -1.129306 -0.499093 7 6 0 0.675855 -1.018465 -0.295654 8 1 0 1.294879 -1.908751 -0.293414 9 1 0 -1.142646 -2.092212 -0.652865 10 7 0 -2.922456 -0.134993 0.146691 11 8 0 -3.495872 0.882514 0.472121 12 8 0 -3.294933 -1.284832 0.240831 13 1 0 -1.850330 0.174652 -1.616122 14 1 0 -1.521723 2.228130 -0.114251 15 1 0 0.928225 2.378216 0.234237 16 6 0 3.177871 -0.518296 1.432473 17 1 0 3.040609 -1.586439 1.236985 18 1 0 4.242250 -0.347174 1.618941 19 1 0 2.626785 -0.254617 2.339969 20 6 0 3.542659 -0.034359 -1.053726 21 1 0 3.269697 0.590396 -1.909266 22 1 0 4.607855 0.111693 -0.850671 23 1 0 3.390007 -1.084425 -1.322592 24 1 0 2.978135 1.399706 0.459838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3539423 0.4653217 0.4360426 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3517051224 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.09D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007821 -0.000531 -0.000383 Ang= -0.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985118807 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 0.000234962 -0.000383021 0.000112798 2 6 -0.000142350 -0.000212894 -0.000425229 3 6 0.000280014 0.000135352 0.000382672 4 6 0.001039296 -0.000038433 -0.000823592 5 6 -0.000532452 -0.000399810 0.001924576 6 6 -0.000991991 -0.000173496 -0.000853621 7 6 -0.000106559 0.000115620 0.000277810 8 1 -0.000027335 0.000034213 0.000031806 9 1 0.000022630 -0.000012858 0.000012399 10 7 0.000234366 0.001228518 -0.001310199 11 8 0.000406627 -0.000395076 0.000403846 12 8 -0.000351244 -0.000221294 0.000164574 13 1 0.000132879 -0.000005344 0.000030841 14 1 -0.000012475 -0.000017363 -0.000019933 15 1 0.000023235 0.000037587 0.000014803 16 6 -0.000145667 -0.000053193 -0.000003801 17 1 0.000028242 0.000017698 -0.000051727 18 1 0.000016285 0.000026275 0.000021437 19 1 0.000029004 0.000026431 -0.000009544 20 6 -0.000194675 0.000378391 0.000059230 21 1 0.000010544 -0.000020562 -0.000022949 22 1 0.000030036 -0.000038101 0.000008855 23 1 0.000019208 -0.000060469 0.000022404 24 1 -0.000002581 0.000031827 0.000052545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924576 RMS 0.000419551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001106579 RMS 0.000199665 Search for a local minimum. Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -3.94D-05 DEPred=-2.60D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-02 DXNew= 1.0973D+00 2.6637D-01 Trust test= 1.52D+00 RLast= 8.88D-02 DXMaxT set to 6.52D-01 ITU= 1 1 1 1 1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00232 0.00234 0.00401 0.00669 Eigenvalues --- 0.01533 0.02042 0.02105 0.02128 0.02134 Eigenvalues --- 0.02140 0.02154 0.03885 0.04022 0.04709 Eigenvalues --- 0.05110 0.05261 0.05319 0.05702 0.05725 Eigenvalues --- 0.05740 0.07217 0.07315 0.14953 0.15532 Eigenvalues --- 0.15976 0.15990 0.15996 0.16000 0.16003 Eigenvalues --- 0.16032 0.16061 0.16106 0.16321 0.17669 Eigenvalues --- 0.18205 0.19392 0.19893 0.21975 0.23414 Eigenvalues --- 0.24997 0.27779 0.28475 0.29074 0.30028 Eigenvalues --- 0.33834 0.34052 0.34056 0.34070 0.34087 Eigenvalues --- 0.34192 0.34193 0.34951 0.34989 0.35052 Eigenvalues --- 0.35104 0.35223 0.37468 0.41493 0.42068 Eigenvalues --- 0.45437 0.46507 0.46694 0.51516 0.81118 Eigenvalues --- 1.10603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.93072199D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41429 -0.17078 -0.63721 0.40464 -0.01093 Iteration 1 RMS(Cart)= 0.00858832 RMS(Int)= 0.00002563 Iteration 2 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000967 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82578 -0.00019 -0.00052 -0.00039 -0.00091 2.82487 R2 2.93030 0.00004 0.00022 -0.00046 -0.00024 2.93006 R3 2.93836 0.00025 0.00065 0.00072 0.00137 2.93973 R4 2.06974 -0.00002 -0.00004 0.00002 -0.00002 2.06972 R5 2.70065 0.00039 0.00035 0.00012 0.00047 2.70112 R6 2.70451 0.00029 0.00083 -0.00010 0.00073 2.70524 R7 2.57535 -0.00027 -0.00028 -0.00036 -0.00064 2.57471 R8 2.05144 0.00001 0.00002 0.00003 0.00005 2.05149 R9 2.78659 0.00111 0.00231 0.00085 0.00316 2.78975 R10 2.05164 -0.00002 -0.00003 0.00004 0.00000 2.05165 R11 2.78840 0.00105 0.00310 0.00040 0.00349 2.79189 R12 3.00037 -0.00096 -0.00722 -0.00356 -0.01078 2.98958 R13 2.09660 0.00001 0.00047 -0.00006 0.00041 2.09701 R14 2.57266 -0.00019 -0.00045 -0.00022 -0.00067 2.57200 R15 2.05131 -0.00001 0.00002 -0.00009 -0.00007 2.05125 R16 2.04912 0.00001 -0.00010 0.00010 0.00000 2.04912 R17 2.29120 0.00060 0.00196 -0.00014 0.00182 2.29301 R18 2.29096 0.00044 0.00049 0.00065 0.00114 2.29211 R19 2.06835 -0.00004 -0.00009 -0.00001 -0.00010 2.06826 R20 2.06746 -0.00002 -0.00002 -0.00002 -0.00004 2.06742 R21 2.06730 -0.00001 0.00000 -0.00003 -0.00003 2.06728 R22 2.06731 -0.00002 0.00003 -0.00009 -0.00006 2.06724 R23 2.06768 -0.00001 -0.00002 0.00002 0.00001 2.06769 R24 2.06856 -0.00002 -0.00006 0.00000 -0.00006 2.06850 A1 1.94876 0.00015 0.00124 0.00095 0.00220 1.95096 A2 1.91951 -0.00017 -0.00115 -0.00131 -0.00246 1.91705 A3 1.88436 -0.00001 0.00052 -0.00061 -0.00010 1.88426 A4 1.93688 -0.00001 0.00009 -0.00014 -0.00004 1.93684 A5 1.88833 -0.00001 -0.00012 0.00077 0.00065 1.88898 A6 1.88379 0.00005 -0.00062 0.00034 -0.00028 1.88352 A7 2.09513 -0.00013 0.00011 -0.00026 -0.00016 2.09498 A8 2.10206 -0.00004 0.00002 0.00008 0.00009 2.10215 A9 2.08576 0.00018 -0.00009 0.00025 0.00017 2.08593 A10 2.11469 0.00005 0.00055 -0.00018 0.00038 2.11507 A11 2.07261 0.00000 -0.00030 0.00025 -0.00006 2.07255 A12 2.09505 -0.00005 -0.00018 -0.00012 -0.00031 2.09474 A13 2.10183 -0.00008 0.00049 -0.00036 0.00014 2.10198 A14 2.12661 0.00003 0.00047 0.00018 0.00064 2.12725 A15 2.05426 0.00005 -0.00098 0.00018 -0.00080 2.05346 A16 2.03593 -0.00013 -0.00159 0.00026 -0.00127 2.03467 A17 1.96288 -0.00004 0.00074 -0.00093 -0.00015 1.96273 A18 1.86362 -0.00002 -0.00179 -0.00120 -0.00300 1.86062 A19 1.96523 0.00013 0.00225 0.00033 0.00261 1.96784 A20 1.86303 0.00010 -0.00259 0.00059 -0.00201 1.86101 A21 1.74223 -0.00002 0.00301 0.00107 0.00405 1.74629 A22 2.10464 -0.00012 0.00065 -0.00076 -0.00010 2.10454 A23 2.05288 0.00003 -0.00112 0.00054 -0.00059 2.05230 A24 2.12513 0.00008 0.00045 0.00019 0.00064 2.12576 A25 2.11193 0.00009 0.00010 0.00033 0.00044 2.11237 A26 2.08076 -0.00001 -0.00039 0.00014 -0.00025 2.08051 A27 2.08979 -0.00008 0.00034 -0.00052 -0.00019 2.08960 A28 2.01307 0.00047 0.00064 0.00051 0.00115 2.01422 A29 2.01683 -0.00014 0.00150 -0.00003 0.00147 2.01830 A30 2.25211 -0.00032 -0.00206 -0.00050 -0.00255 2.24955 A31 1.95596 0.00003 0.00049 0.00011 0.00060 1.95657 A32 1.89027 -0.00005 -0.00018 -0.00015 -0.00033 1.88995 A33 1.95051 -0.00003 -0.00013 -0.00020 -0.00034 1.95018 A34 1.88083 0.00000 -0.00016 -0.00006 -0.00022 1.88061 A35 1.89674 0.00003 0.00000 0.00028 0.00028 1.89702 A36 1.88704 0.00002 -0.00004 0.00002 -0.00002 1.88702 A37 1.95282 0.00001 0.00007 -0.00010 -0.00003 1.95279 A38 1.88728 -0.00006 -0.00054 -0.00001 -0.00055 1.88673 A39 1.95077 -0.00008 -0.00003 -0.00041 -0.00044 1.95033 A40 1.88789 0.00002 0.00013 0.00006 0.00019 1.88808 A41 1.89753 0.00005 0.00012 0.00022 0.00034 1.89787 A42 1.88535 0.00006 0.00026 0.00026 0.00052 1.88587 D1 2.11173 0.00008 0.00488 0.00726 0.01214 2.12387 D2 -1.00665 0.00000 0.00282 0.00336 0.00619 -1.00046 D3 -2.01329 0.00005 0.00505 0.00681 0.01186 -2.00144 D4 1.15152 -0.00003 0.00299 0.00292 0.00591 1.15742 D5 0.03811 0.00001 0.00397 0.00614 0.01011 0.04822 D6 -3.08027 -0.00006 0.00191 0.00225 0.00416 -3.07611 D7 1.14018 -0.00004 0.00040 0.00187 0.00226 1.14245 D8 -3.07056 -0.00005 0.00038 0.00177 0.00215 -3.06841 D9 -0.99372 -0.00007 0.00014 0.00158 0.00171 -0.99201 D10 -1.00813 0.00008 0.00092 0.00297 0.00389 -1.00423 D11 1.06431 0.00006 0.00091 0.00287 0.00378 1.06809 D12 3.14115 0.00004 0.00066 0.00268 0.00334 -3.13869 D13 -3.07174 0.00003 0.00169 0.00216 0.00386 -3.06789 D14 -0.99930 0.00001 0.00168 0.00206 0.00374 -0.99556 D15 1.07754 -0.00001 0.00143 0.00187 0.00330 1.08084 D16 1.00228 -0.00004 0.00086 0.00042 0.00128 1.00356 D17 3.07963 -0.00005 0.00071 0.00043 0.00114 3.08077 D18 -1.13056 -0.00005 0.00068 0.00050 0.00118 -1.12937 D19 -3.11584 0.00003 0.00170 0.00062 0.00232 -3.11352 D20 -1.03848 0.00002 0.00156 0.00063 0.00218 -1.03630 D21 1.03451 0.00001 0.00152 0.00070 0.00222 1.03674 D22 -1.04948 0.00004 0.00123 0.00168 0.00292 -1.04656 D23 1.02788 0.00003 0.00109 0.00169 0.00278 1.03066 D24 3.10088 0.00002 0.00105 0.00177 0.00282 3.10369 D25 -3.10879 -0.00002 -0.00474 -0.00057 -0.00531 -3.11410 D26 -0.01110 -0.00003 -0.00324 -0.00199 -0.00523 -0.01633 D27 0.00980 0.00005 -0.00270 0.00329 0.00058 0.01039 D28 3.10749 0.00004 -0.00120 0.00187 0.00067 3.10816 D29 3.11120 0.00001 0.00388 0.00059 0.00447 3.11567 D30 0.00984 0.00003 0.00243 0.00207 0.00451 0.01434 D31 -0.00731 -0.00006 0.00183 -0.00327 -0.00144 -0.00875 D32 -3.10866 -0.00005 0.00038 -0.00180 -0.00141 -3.11007 D33 -0.09042 -0.00003 0.00270 -0.00323 -0.00054 -0.09096 D34 3.08507 -0.00003 0.00343 -0.00315 0.00027 3.08535 D35 3.09563 -0.00002 0.00118 -0.00180 -0.00063 3.09500 D36 -0.01206 -0.00002 0.00191 -0.00172 0.00018 -0.01188 D37 0.16103 0.00000 -0.00199 0.00306 0.00106 0.16209 D38 2.46979 0.00002 0.00072 0.00284 0.00357 2.47336 D39 -1.91953 -0.00003 0.00362 0.00303 0.00665 -1.91288 D40 -3.01309 0.00000 -0.00267 0.00298 0.00031 -3.01278 D41 -0.70433 0.00002 0.00005 0.00277 0.00281 -0.70152 D42 1.18953 -0.00003 0.00294 0.00295 0.00589 1.19543 D43 -0.15887 0.00000 0.00112 -0.00301 -0.00189 -0.16075 D44 3.01748 0.00000 0.00165 -0.00203 -0.00039 3.01709 D45 -2.46655 0.00006 -0.00093 -0.00222 -0.00313 -2.46969 D46 0.70979 0.00007 -0.00041 -0.00124 -0.00163 0.70816 D47 1.92201 -0.00003 -0.00405 -0.00395 -0.00800 1.91401 D48 -1.18483 -0.00003 -0.00353 -0.00297 -0.00650 -1.19133 D49 0.43981 -0.00004 0.00832 -0.00485 0.00348 0.44329 D50 -2.74918 0.00007 0.01012 -0.00526 0.00486 -2.74432 D51 2.78301 -0.00014 0.00912 -0.00505 0.00405 2.78706 D52 -0.40598 -0.00004 0.01092 -0.00547 0.00544 -0.40055 D53 -1.53010 0.00001 0.00854 -0.00369 0.00485 -1.52525 D54 1.56410 0.00011 0.01034 -0.00411 0.00623 1.57033 D55 0.08567 0.00004 -0.00103 0.00320 0.00219 0.08786 D56 -3.09636 0.00003 0.00041 0.00173 0.00216 -3.09421 D57 -3.09214 0.00004 -0.00160 0.00219 0.00060 -3.09154 D58 0.00901 0.00002 -0.00016 0.00072 0.00057 0.00958 Item Value Threshold Converged? Maximum Force 0.001107 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.037038 0.001800 NO RMS Displacement 0.008590 0.001200 NO Predicted change in Energy=-1.081232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012233 0.004959 -0.030712 2 6 0 0.004543 -0.056789 1.462849 3 6 0 1.238058 -0.061950 2.185010 4 6 0 1.259279 -0.149663 3.544497 5 6 0 0.000300 -0.126532 4.315093 6 6 0 -1.252469 -0.219265 3.537470 7 6 0 -1.232489 -0.132357 2.179353 8 1 0 -2.164185 -0.157858 1.625188 9 1 0 -2.180788 -0.323207 4.090345 10 7 0 0.028923 -1.115905 5.549237 11 8 0 1.131686 -1.370970 5.986524 12 8 0 -1.054629 -1.475296 5.959057 13 1 0 -0.027767 0.846657 4.847564 14 1 0 2.189757 -0.206286 4.101018 15 1 0 2.169406 -0.035939 1.627831 16 6 0 -0.716564 -1.210067 -0.660545 17 1 0 -1.785978 -1.214832 -0.427724 18 1 0 -0.612176 -1.147144 -1.747766 19 1 0 -0.281878 -2.158449 -0.331367 20 6 0 -0.622295 1.343041 -0.507066 21 1 0 -0.101218 2.211458 -0.093509 22 1 0 -0.545616 1.386387 -1.597687 23 1 0 -1.681504 1.407783 -0.238655 24 1 0 1.055417 -0.010743 -0.364010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494856 0.000000 3 C 2.533091 1.429372 0.000000 4 C 3.789611 2.432334 1.362478 0.000000 5 C 4.347810 2.853100 2.464441 1.476273 0.000000 6 C 3.792317 2.431159 2.838419 2.512722 1.477405 7 C 2.540191 1.431550 2.471557 2.841272 2.466007 8 H 2.739582 2.177142 3.449327 3.924782 3.452762 9 H 4.679759 3.427884 3.922635 3.487425 2.201440 10 N 5.691436 4.221479 3.727043 2.542908 1.582020 11 O 6.273236 4.843672 4.021984 2.733380 2.371148 12 O 6.261524 4.832173 4.636528 3.597440 2.373743 13 H 4.950518 3.503363 3.084975 2.084976 1.109689 14 H 4.675193 3.428914 2.144213 1.085685 2.201344 15 H 2.721366 2.171240 1.085603 2.124823 3.454650 16 C 1.550523 2.521676 3.638119 4.765584 5.142463 17 H 2.208862 2.849789 4.159365 5.117296 5.183580 18 H 2.159977 3.446340 4.479703 5.701347 6.178595 19 H 2.203912 2.778169 3.610771 4.629547 5.079164 20 C 1.555636 2.496601 3.561207 4.709953 5.079419 21 H 2.210306 2.752885 3.486215 4.545430 4.991220 22 H 2.162163 3.428164 4.425830 5.662080 6.127636 23 H 2.209049 2.807639 4.069166 5.038460 5.091091 24 H 1.095247 2.108048 2.556068 3.916284 4.797987 6 7 8 9 10 6 C 0.000000 7 C 1.361042 0.000000 8 H 2.119391 1.084346 0.000000 9 H 1.085473 2.141865 2.470751 0.000000 10 N 2.548162 3.730234 4.596273 2.763975 0.000000 11 O 3.606727 4.649520 5.599612 3.958003 1.213411 12 O 2.735112 4.015132 4.663601 2.467312 1.212930 13 H 2.086247 3.086936 3.994626 2.564657 2.084996 14 H 3.488076 3.925562 5.008881 4.372122 2.755712 15 H 3.922953 3.447660 4.335306 5.007064 4.596240 16 C 4.346518 3.081016 2.902986 5.049894 6.255079 17 H 4.122930 2.876622 2.339804 4.622101 6.247216 18 H 5.404133 4.103272 3.842426 6.101062 7.325178 19 H 4.435131 3.363395 3.372469 5.150292 5.980384 20 C 4.381346 3.125057 3.029296 5.132395 6.568813 21 H 4.518606 3.455306 3.580979 5.315428 6.552011 22 H 5.426564 4.128487 3.923185 6.160374 7.594082 23 H 4.134063 2.901793 2.481557 4.688907 6.541731 24 H 4.537771 3.423155 3.787398 5.514701 6.102586 11 12 13 14 15 11 O 0.000000 12 O 2.188975 0.000000 13 H 2.749442 2.771521 0.000000 14 H 2.455837 3.948258 2.565820 0.000000 15 H 4.675187 5.587993 3.996651 2.479131 0.000000 16 C 6.901120 6.633534 5.919782 5.668048 3.865755 17 H 7.048385 6.433793 5.930405 6.110086 4.610874 18 H 7.931607 7.726485 6.914850 6.553191 4.512940 19 H 6.521812 6.374424 5.993042 5.437459 3.788442 20 C 7.253208 7.066873 5.410353 5.616271 3.775310 21 H 7.163842 7.150853 5.126624 5.356128 3.628985 22 H 8.242367 8.096463 6.488508 6.518751 4.449530 23 H 7.374846 6.864164 5.377669 6.035283 4.516371 24 H 6.495022 6.824836 5.391560 4.611013 2.282331 16 17 18 19 20 16 C 0.000000 17 H 1.094475 0.000000 18 H 1.094031 1.767739 0.000000 19 H 1.093956 1.778205 1.771446 0.000000 20 C 2.559453 2.811257 2.782168 3.522384 0.000000 21 H 3.522359 3.832699 3.778604 4.380103 1.093938 22 H 2.765687 3.110249 2.538844 3.773458 1.094172 23 H 2.821744 2.631496 3.154129 3.832174 1.094604 24 H 2.160144 3.086651 2.446846 2.530230 2.160536 21 22 23 24 21 H 0.000000 22 H 1.772226 0.000000 23 H 1.778838 1.771347 0.000000 24 H 2.519753 2.457079 3.085233 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.748206 0.353985 0.228177 2 6 0 1.278801 0.251544 -0.026673 3 6 0 0.461736 1.423554 0.016931 4 6 0 -0.884535 1.352741 -0.180270 5 6 0 -1.518732 0.074345 -0.558265 6 6 0 -0.665147 -1.130050 -0.498683 7 6 0 0.675916 -1.018912 -0.294643 8 1 0 1.295743 -1.908638 -0.297366 9 1 0 -1.141731 -2.092309 -0.657359 10 7 0 -2.921557 -0.134777 0.142547 11 8 0 -3.498172 0.882366 0.467045 12 8 0 -3.295015 -1.284944 0.236599 13 1 0 -1.843581 0.181422 -1.613925 14 1 0 -1.522787 2.227230 -0.098935 15 1 0 0.926844 2.375839 0.252221 16 6 0 3.188475 -0.533244 1.421119 17 1 0 3.056617 -1.599447 1.212075 18 1 0 4.252764 -0.358427 1.604504 19 1 0 2.640523 -0.284735 2.334755 20 6 0 3.534858 -0.016850 -1.061654 21 1 0 3.255898 0.619530 -1.906580 22 1 0 4.601094 0.127582 -0.862923 23 1 0 3.381081 -1.063254 -1.343702 24 1 0 2.976458 1.396593 0.474017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3571214 0.4653693 0.4358424 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3897490032 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.10D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003511 -0.000391 -0.000174 Ang= -0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985133168 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.000119750 -0.000468583 -0.000012411 2 6 -0.000186142 0.000244180 -0.000080333 3 6 0.000172870 0.000065043 0.000123963 4 6 0.000440806 -0.000044678 -0.000314494 5 6 -0.000384495 0.000107583 0.000465046 6 6 -0.000287147 -0.000191425 -0.000126680 7 6 0.000058239 0.000009920 0.000022515 8 1 -0.000020906 -0.000007678 0.000017467 9 1 0.000006328 -0.000000198 0.000009307 10 7 0.000479298 0.000161355 -0.000154120 11 8 -0.000195221 -0.000078588 0.000056063 12 8 -0.000158420 0.000012088 -0.000032770 13 1 0.000072285 -0.000063527 0.000042675 14 1 -0.000030442 -0.000016324 -0.000038155 15 1 0.000000056 0.000027018 -0.000003425 16 6 -0.000033340 0.000043360 -0.000021686 17 1 0.000011543 0.000019232 -0.000016579 18 1 -0.000002537 -0.000001870 0.000009153 19 1 0.000010504 0.000007684 -0.000017681 20 6 -0.000097144 0.000245849 0.000070748 21 1 0.000004496 -0.000007487 -0.000012960 22 1 0.000022596 -0.000031542 0.000006845 23 1 0.000014622 -0.000047104 0.000009480 24 1 -0.000017598 0.000015694 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479298 RMS 0.000151270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488363 RMS 0.000079766 Search for a local minimum. Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.44D-05 DEPred=-1.08D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 1.0973D+00 1.0847D-01 Trust test= 1.33D+00 RLast= 3.62D-02 DXMaxT set to 6.52D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00231 0.00234 0.00351 0.00673 Eigenvalues --- 0.01726 0.02105 0.02125 0.02130 0.02141 Eigenvalues --- 0.02153 0.02160 0.03871 0.04155 0.04715 Eigenvalues --- 0.04888 0.05250 0.05274 0.05704 0.05730 Eigenvalues --- 0.05874 0.07146 0.07273 0.13674 0.15093 Eigenvalues --- 0.15978 0.15991 0.15996 0.16000 0.16020 Eigenvalues --- 0.16028 0.16042 0.16067 0.16114 0.17775 Eigenvalues --- 0.18250 0.19636 0.19901 0.22029 0.23410 Eigenvalues --- 0.24997 0.27468 0.28058 0.28518 0.30181 Eigenvalues --- 0.33824 0.34021 0.34055 0.34057 0.34075 Eigenvalues --- 0.34187 0.34193 0.34644 0.35004 0.35039 Eigenvalues --- 0.35105 0.35238 0.37899 0.40130 0.42297 Eigenvalues --- 0.43933 0.45539 0.46697 0.47353 0.81466 Eigenvalues --- 1.11554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.65734481D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13563 -0.03591 -0.19714 0.06473 0.03269 Iteration 1 RMS(Cart)= 0.00454053 RMS(Int)= 0.00000727 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82487 -0.00002 -0.00029 0.00000 -0.00029 2.82458 R2 2.93006 -0.00002 0.00010 -0.00023 -0.00013 2.92994 R3 2.93973 0.00013 0.00029 0.00050 0.00079 2.94051 R4 2.06972 -0.00002 -0.00002 -0.00003 -0.00005 2.06967 R5 2.70112 0.00018 0.00021 0.00021 0.00042 2.70154 R6 2.70524 0.00005 0.00025 -0.00004 0.00020 2.70544 R7 2.57471 -0.00007 -0.00020 -0.00008 -0.00028 2.57443 R8 2.05149 0.00000 0.00001 0.00001 0.00002 2.05151 R9 2.78975 0.00049 0.00097 0.00078 0.00175 2.79150 R10 2.05165 -0.00005 0.00000 -0.00009 -0.00010 2.05155 R11 2.79189 0.00024 0.00110 0.00024 0.00134 2.79323 R12 2.98958 -0.00016 -0.00210 -0.00064 -0.00275 2.98684 R13 2.09701 -0.00004 -0.00005 0.00000 -0.00005 2.09696 R14 2.57200 -0.00001 -0.00020 0.00003 -0.00017 2.57182 R15 2.05125 0.00000 -0.00002 -0.00002 -0.00003 2.05121 R16 2.04912 0.00001 0.00000 0.00002 0.00002 2.04914 R17 2.29301 -0.00014 0.00053 -0.00034 0.00020 2.29321 R18 2.29211 0.00013 0.00026 0.00023 0.00049 2.29260 R19 2.06826 -0.00001 -0.00003 -0.00004 -0.00007 2.06819 R20 2.06742 -0.00001 -0.00001 -0.00002 -0.00003 2.06739 R21 2.06728 -0.00001 -0.00001 -0.00001 -0.00002 2.06725 R22 2.06724 -0.00001 -0.00002 -0.00002 -0.00004 2.06720 R23 2.06769 0.00000 0.00000 0.00000 0.00000 2.06768 R24 2.06850 -0.00002 -0.00004 -0.00003 -0.00007 2.06843 A1 1.95096 0.00013 0.00019 0.00122 0.00141 1.95236 A2 1.91705 -0.00015 -0.00031 -0.00135 -0.00166 1.91539 A3 1.88426 0.00001 0.00008 0.00016 0.00024 1.88450 A4 1.93684 0.00000 -0.00005 -0.00010 -0.00015 1.93669 A5 1.88898 -0.00002 0.00010 0.00031 0.00042 1.88940 A6 1.88352 0.00003 -0.00001 -0.00025 -0.00026 1.88326 A7 2.09498 -0.00006 -0.00004 -0.00015 -0.00019 2.09478 A8 2.10215 0.00000 0.00000 0.00008 0.00008 2.10223 A9 2.08593 0.00006 0.00004 0.00005 0.00009 2.08602 A10 2.11507 -0.00002 0.00013 -0.00010 0.00003 2.11510 A11 2.07255 0.00000 -0.00007 -0.00001 -0.00008 2.07246 A12 2.09474 0.00001 -0.00005 0.00006 0.00001 2.09475 A13 2.10198 -0.00003 0.00015 -0.00003 0.00012 2.10210 A14 2.12725 0.00000 0.00002 0.00011 0.00014 2.12739 A15 2.05346 0.00003 -0.00018 -0.00008 -0.00026 2.05320 A16 2.03467 -0.00003 -0.00042 -0.00020 -0.00059 2.03407 A17 1.96273 0.00012 -0.00042 0.00080 0.00040 1.96313 A18 1.86062 -0.00002 -0.00001 -0.00079 -0.00079 1.85983 A19 1.96784 -0.00012 0.00001 -0.00001 0.00000 1.96784 A20 1.86101 0.00009 0.00025 0.00010 0.00036 1.86137 A21 1.74629 -0.00003 0.00079 0.00001 0.00078 1.74707 A22 2.10454 -0.00005 0.00012 -0.00015 -0.00003 2.10451 A23 2.05230 0.00002 -0.00025 -0.00003 -0.00027 2.05202 A24 2.12576 0.00004 0.00013 0.00017 0.00030 2.12606 A25 2.11237 0.00006 0.00010 0.00019 0.00030 2.11267 A26 2.08051 -0.00001 -0.00007 -0.00003 -0.00010 2.08041 A27 2.08960 -0.00006 -0.00003 -0.00020 -0.00023 2.08937 A28 2.01422 0.00034 0.00033 0.00115 0.00148 2.01570 A29 2.01830 -0.00029 0.00012 -0.00058 -0.00046 2.01784 A30 2.24955 -0.00005 -0.00041 -0.00059 -0.00101 2.24855 A31 1.95657 -0.00001 0.00002 0.00009 0.00011 1.95668 A32 1.88995 0.00000 -0.00013 0.00005 -0.00008 1.88987 A33 1.95018 0.00000 -0.00006 0.00002 -0.00004 1.95014 A34 1.88061 0.00000 0.00004 -0.00018 -0.00014 1.88047 A35 1.89702 0.00001 0.00010 0.00012 0.00022 1.89724 A36 1.88702 -0.00001 0.00003 -0.00012 -0.00010 1.88693 A37 1.95279 0.00002 -0.00003 0.00015 0.00012 1.95291 A38 1.88673 -0.00006 -0.00019 -0.00034 -0.00053 1.88620 A39 1.95033 -0.00006 -0.00002 -0.00037 -0.00039 1.94994 A40 1.88808 0.00002 0.00004 0.00008 0.00012 1.88820 A41 1.89787 0.00003 0.00012 0.00025 0.00037 1.89825 A42 1.88587 0.00005 0.00008 0.00025 0.00033 1.88620 D1 2.12387 0.00003 0.00177 0.00538 0.00715 2.13102 D2 -1.00046 0.00006 0.00158 0.00687 0.00846 -0.99200 D3 -2.00144 0.00001 0.00161 0.00513 0.00674 -1.99469 D4 1.15742 0.00005 0.00143 0.00662 0.00804 1.16547 D5 0.04822 -0.00003 0.00148 0.00418 0.00566 0.05387 D6 -3.07611 0.00001 0.00129 0.00567 0.00696 -3.06915 D7 1.14245 -0.00005 -0.00005 0.00015 0.00010 1.14255 D8 -3.06841 -0.00006 -0.00007 0.00002 -0.00005 -3.06846 D9 -0.99201 -0.00006 -0.00015 -0.00009 -0.00024 -0.99225 D10 -1.00423 0.00005 0.00025 0.00110 0.00135 -1.00288 D11 1.06809 0.00004 0.00023 0.00097 0.00120 1.06929 D12 -3.13869 0.00004 0.00015 0.00086 0.00101 -3.13768 D13 -3.06789 0.00003 0.00023 0.00127 0.00150 -3.06639 D14 -0.99556 0.00002 0.00021 0.00114 0.00135 -0.99421 D15 1.08084 0.00001 0.00013 0.00103 0.00116 1.08200 D16 1.00356 -0.00003 0.00010 0.00023 0.00033 1.00389 D17 3.08077 -0.00004 0.00001 0.00020 0.00021 3.08098 D18 -1.12937 -0.00005 -0.00003 0.00007 0.00004 -1.12933 D19 -3.11352 0.00003 0.00008 0.00076 0.00084 -3.11267 D20 -1.03630 0.00003 0.00000 0.00073 0.00072 -1.03558 D21 1.03674 0.00001 -0.00004 0.00060 0.00055 1.03729 D22 -1.04656 0.00002 0.00017 0.00093 0.00110 -1.04545 D23 1.03066 0.00002 0.00008 0.00090 0.00099 1.03164 D24 3.10369 0.00000 0.00005 0.00077 0.00082 3.10451 D25 -3.11410 0.00007 -0.00038 0.00236 0.00198 -3.11212 D26 -0.01633 0.00003 -0.00003 0.00103 0.00101 -0.01532 D27 0.01039 0.00003 -0.00020 0.00089 0.00069 0.01108 D28 3.10816 -0.00001 0.00016 -0.00044 -0.00028 3.10788 D29 3.11567 -0.00004 0.00011 -0.00186 -0.00176 3.11391 D30 0.01434 -0.00003 -0.00001 -0.00082 -0.00083 0.01351 D31 -0.00875 -0.00001 -0.00008 -0.00038 -0.00046 -0.00920 D32 -3.11007 0.00001 -0.00019 0.00066 0.00047 -3.10960 D33 -0.09096 -0.00004 0.00083 -0.00164 -0.00080 -0.09177 D34 3.08535 -0.00005 0.00072 -0.00147 -0.00075 3.08460 D35 3.09500 -0.00001 0.00047 -0.00029 0.00018 3.09518 D36 -0.01188 -0.00001 0.00036 -0.00012 0.00024 -0.01163 D37 0.16209 0.00004 -0.00122 0.00182 0.00060 0.16269 D38 2.47336 -0.00005 -0.00203 0.00244 0.00042 2.47377 D39 -1.91288 -0.00004 -0.00132 0.00240 0.00109 -1.91179 D40 -3.01278 0.00004 -0.00110 0.00166 0.00055 -3.01223 D41 -0.70152 -0.00004 -0.00191 0.00228 0.00037 -0.70115 D42 1.19543 -0.00003 -0.00120 0.00224 0.00104 1.19647 D43 -0.16075 -0.00001 0.00095 -0.00131 -0.00036 -0.16111 D44 3.01709 0.00000 0.00088 -0.00110 -0.00021 3.01688 D45 -2.46969 -0.00004 0.00195 -0.00231 -0.00035 -2.47004 D46 0.70816 -0.00003 0.00188 -0.00210 -0.00021 0.70795 D47 1.91401 0.00000 0.00092 -0.00237 -0.00146 1.91254 D48 -1.19133 0.00001 0.00085 -0.00216 -0.00132 -1.19265 D49 0.44329 0.00001 -0.00109 0.00100 -0.00008 0.44321 D50 -2.74432 0.00002 -0.00041 0.00044 0.00003 -2.74428 D51 2.78706 -0.00004 -0.00204 0.00149 -0.00056 2.78651 D52 -0.40055 -0.00003 -0.00136 0.00092 -0.00044 -0.40099 D53 -1.52525 0.00001 -0.00133 0.00160 0.00027 -1.52498 D54 1.57033 0.00002 -0.00066 0.00104 0.00038 1.57071 D55 0.08786 0.00001 -0.00030 0.00066 0.00035 0.08821 D56 -3.09421 -0.00001 -0.00019 -0.00039 -0.00057 -3.09478 D57 -3.09154 0.00000 -0.00024 0.00043 0.00019 -3.09135 D58 0.00958 -0.00002 -0.00012 -0.00061 -0.00074 0.00884 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.017111 0.001800 NO RMS Displacement 0.004541 0.001200 NO Predicted change in Energy=-2.528629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012320 0.002596 -0.030672 2 6 0 0.004263 -0.057069 1.462819 3 6 0 1.237860 -0.057827 2.185301 4 6 0 1.259222 -0.145858 3.544615 5 6 0 -0.000582 -0.126658 4.315748 6 6 0 -1.253213 -0.223743 3.537085 7 6 0 -1.232785 -0.136629 2.179079 8 1 0 -2.164179 -0.165891 1.624571 9 1 0 -2.181299 -0.330842 4.089713 10 7 0 0.030619 -1.114781 5.548968 11 8 0 1.133383 -1.367662 5.987807 12 8 0 -1.052456 -1.477072 5.958265 13 1 0 -0.031279 0.846956 4.847237 14 1 0 2.189697 -0.199850 4.101301 15 1 0 2.169172 -0.029085 1.628179 16 6 0 -0.721330 -1.209235 -0.660860 17 1 0 -1.790934 -1.209273 -0.429034 18 1 0 -0.615813 -1.146855 -1.747986 19 1 0 -0.290933 -2.159445 -0.331358 20 6 0 -0.617372 1.343600 -0.506587 21 1 0 -0.092484 2.209958 -0.093588 22 1 0 -0.541145 1.386159 -1.597268 23 1 0 -1.676076 1.412131 -0.237286 24 1 0 1.055391 -0.016592 -0.364053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494705 0.000000 3 C 2.533009 1.429595 0.000000 4 C 3.789391 2.432422 1.362329 0.000000 5 C 4.348360 2.853781 2.465214 1.477200 0.000000 6 C 3.792320 2.431379 2.839065 2.513653 1.478115 7 C 2.540211 1.431658 2.471909 2.841632 2.466531 8 H 2.739592 2.177188 3.449633 3.925130 3.453277 9 H 4.679820 3.428149 3.923260 3.488343 2.201888 10 N 5.690453 4.220908 3.726774 2.542776 1.580567 11 O 6.273474 4.844386 4.023137 2.734562 2.371022 12 O 6.260235 4.831366 4.636277 3.597457 2.372324 13 H 4.950641 3.503257 3.084680 2.085161 1.109662 14 H 4.674950 3.429008 2.144113 1.085632 2.201969 15 H 2.721177 2.171396 1.085612 2.124705 3.455485 16 C 1.550456 2.522694 3.642086 4.768582 5.143741 17 H 2.208856 2.851213 4.163432 5.120956 5.185592 18 H 2.159851 3.446941 4.482503 5.703453 6.179659 19 H 2.203814 2.779604 3.617676 4.634725 5.080562 20 C 1.556051 2.495368 3.556984 4.706625 5.079074 21 H 2.210744 2.751577 3.479367 4.540209 4.991038 22 H 2.162127 3.427027 4.422418 5.659272 6.127363 23 H 2.209108 2.805787 4.064569 5.034488 5.089721 24 H 1.095221 2.108073 2.556208 3.916113 4.798721 6 7 8 9 10 6 C 0.000000 7 C 1.360950 0.000000 8 H 2.119178 1.084358 0.000000 9 H 1.085455 2.141943 2.470714 0.000000 10 N 2.547518 3.729493 4.595479 2.763434 0.000000 11 O 3.606997 4.649795 5.599643 3.957888 1.213514 12 O 2.733725 4.013920 4.662192 2.465689 1.213190 13 H 2.087108 3.087090 3.995085 2.565861 2.084387 14 H 3.488916 3.925852 5.009150 4.372974 2.755804 15 H 3.923587 3.447952 4.335512 5.007675 4.596165 16 C 4.344748 3.078526 2.897167 5.046883 6.255902 17 H 4.121955 2.874778 2.333506 4.619859 6.250079 18 H 5.402813 4.101592 3.838472 6.098800 7.325602 19 H 4.431453 3.358745 3.362881 5.144234 5.981049 20 C 4.383165 3.127717 3.035294 5.135717 6.567592 21 H 4.522386 3.460025 3.590077 5.321543 6.550380 22 H 5.427744 4.130139 3.927257 6.162787 7.592780 23 H 4.135308 2.904132 2.488957 4.692134 6.540552 24 H 4.537779 3.423110 3.787156 5.514612 6.100819 11 12 13 14 15 11 O 0.000000 12 O 2.188775 0.000000 13 H 2.749885 2.770974 0.000000 14 H 2.457333 3.948566 2.566117 0.000000 15 H 4.676644 5.587952 3.996469 2.479095 0.000000 16 C 6.904333 6.632812 5.919732 5.671958 3.871364 17 H 7.053549 6.435422 5.929882 6.114597 4.615995 18 H 7.934163 7.725673 6.914762 6.556056 4.517084 19 H 6.525905 6.372198 5.993640 5.444447 3.798729 20 C 7.252118 7.066810 5.408659 5.611996 3.769127 21 H 7.161388 7.151270 5.125746 5.349076 3.618409 22 H 8.241416 8.096025 6.487091 6.515106 4.444350 23 H 7.373743 6.864492 5.373746 6.030424 4.510321 24 H 6.494428 6.822590 5.392969 4.610815 2.282467 16 17 18 19 20 16 C 0.000000 17 H 1.094439 0.000000 18 H 1.094015 1.767609 0.000000 19 H 1.093943 1.778306 1.771362 0.000000 20 C 2.559604 2.810769 2.782704 3.522583 0.000000 21 H 3.522517 3.832544 3.778770 4.380366 1.093916 22 H 2.765032 3.108538 2.538592 3.773121 1.094170 23 H 2.821793 2.630916 3.155120 3.831922 1.094566 24 H 2.160377 3.086791 2.446567 2.530905 2.160688 21 22 23 24 21 H 0.000000 22 H 1.772286 0.000000 23 H 1.779028 1.771523 0.000000 24 H 2.519582 2.457124 3.085163 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.747721 0.352280 0.232581 2 6 0 1.278803 0.251394 -0.024798 3 6 0 0.462038 1.423711 0.023245 4 6 0 -0.884161 1.354139 -0.173859 5 6 0 -1.519371 0.076874 -0.557552 6 6 0 -0.665367 -1.128312 -0.502518 7 6 0 0.675601 -1.017904 -0.298063 8 1 0 1.295190 -1.907797 -0.303673 9 1 0 -1.142171 -2.089802 -0.665021 10 7 0 -2.921106 -0.134886 0.141369 11 8 0 -3.498968 0.880025 0.470987 12 8 0 -3.294398 -1.285808 0.230041 13 1 0 -1.843159 0.189157 -1.612968 14 1 0 -1.522232 2.228319 -0.088572 15 1 0 0.927465 2.374794 0.262771 16 6 0 3.189819 -0.547757 1.415119 17 1 0 3.060080 -1.611727 1.193909 18 1 0 4.253804 -0.373044 1.600272 19 1 0 2.641691 -0.310628 2.331654 20 6 0 3.533928 -0.003673 -1.062205 21 1 0 3.254467 0.642233 -1.899677 22 1 0 4.600113 0.138954 -0.861918 23 1 0 3.380163 -1.046900 -1.355647 24 1 0 2.975191 1.392387 0.489374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3571161 0.4654406 0.4357820 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3801973534 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.11D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003313 -0.000051 -0.000019 Ang= -0.38 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) = -554.985135556 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000009823 -0.000386779 -0.000029806 2 6 -0.000099731 -0.000026584 0.000030561 3 6 0.000044720 0.000103219 0.000006912 4 6 0.000043262 -0.000024272 0.000005319 5 6 -0.000130900 0.000174220 -0.000113943 6 6 0.000039425 -0.000084167 0.000119928 7 6 0.000078801 0.000047652 -0.000041933 8 1 -0.000006238 0.000014151 0.000012595 9 1 0.000002180 -0.000016091 -0.000005821 10 7 0.000242164 -0.000170594 0.000198063 11 8 -0.000155029 0.000070264 -0.000133296 12 8 -0.000078083 0.000057687 -0.000067904 13 1 0.000022363 -0.000043350 0.000016987 14 1 0.000002727 -0.000027213 -0.000010963 15 1 -0.000005053 0.000028820 -0.000000493 16 6 0.000036507 0.000134760 -0.000000231 17 1 -0.000003834 -0.000005893 -0.000024847 18 1 -0.000008794 -0.000003221 0.000002410 19 1 0.000004990 0.000002285 -0.000001092 20 6 -0.000039275 0.000165292 0.000024455 21 1 -0.000005693 -0.000001359 -0.000002817 22 1 0.000008953 -0.000005513 0.000000716 23 1 -0.000000138 -0.000024179 0.000020393 24 1 -0.000003150 0.000020866 -0.000005196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386779 RMS 0.000084599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206878 RMS 0.000041047 Search for a local minimum. Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -2.39D-06 DEPred=-2.53D-06 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.0973D+00 5.7955D-02 Trust test= 9.44D-01 RLast= 1.93D-02 DXMaxT set to 6.52D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00214 0.00234 0.00283 0.00661 Eigenvalues --- 0.01862 0.02022 0.02106 0.02136 0.02138 Eigenvalues --- 0.02146 0.02237 0.03882 0.04093 0.04644 Eigenvalues --- 0.04773 0.05237 0.05281 0.05705 0.05734 Eigenvalues --- 0.05845 0.07063 0.07305 0.12576 0.15086 Eigenvalues --- 0.15956 0.15987 0.15992 0.16000 0.16002 Eigenvalues --- 0.16025 0.16049 0.16085 0.16114 0.17951 Eigenvalues --- 0.18538 0.19802 0.20753 0.21980 0.23408 Eigenvalues --- 0.24923 0.26956 0.28138 0.29993 0.30211 Eigenvalues --- 0.33819 0.33932 0.34055 0.34064 0.34074 Eigenvalues --- 0.34186 0.34195 0.34330 0.35016 0.35101 Eigenvalues --- 0.35104 0.35243 0.36582 0.41404 0.42189 Eigenvalues --- 0.45348 0.45750 0.46749 0.48387 0.81813 Eigenvalues --- 1.12596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.07190980D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24053 -0.07776 -0.26926 0.08835 0.01813 Iteration 1 RMS(Cart)= 0.00451790 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82458 0.00002 -0.00017 0.00008 -0.00009 2.82449 R2 2.92994 -0.00010 0.00004 -0.00046 -0.00043 2.92951 R3 2.94051 0.00011 0.00031 0.00049 0.00080 2.94131 R4 2.06967 0.00000 -0.00003 0.00000 -0.00003 2.06964 R5 2.70154 0.00003 0.00024 0.00005 0.00028 2.70183 R6 2.70544 -0.00005 0.00009 -0.00011 -0.00002 2.70542 R7 2.57443 -0.00001 -0.00018 0.00003 -0.00014 2.57429 R8 2.05151 0.00000 0.00001 -0.00001 0.00000 2.05151 R9 2.79150 0.00004 0.00080 0.00011 0.00091 2.79241 R10 2.05155 0.00000 -0.00005 0.00002 -0.00003 2.05152 R11 2.79323 -0.00010 0.00060 -0.00014 0.00045 2.79369 R12 2.98684 0.00002 -0.00062 -0.00045 -0.00108 2.98576 R13 2.09696 -0.00003 -0.00015 0.00000 -0.00015 2.09681 R14 2.57182 0.00002 -0.00010 0.00007 -0.00003 2.57180 R15 2.05121 0.00000 -0.00002 -0.00002 -0.00004 2.05117 R16 2.04914 0.00000 0.00002 -0.00001 0.00001 2.04915 R17 2.29321 -0.00021 0.00003 -0.00013 -0.00010 2.29311 R18 2.29260 0.00003 0.00020 0.00013 0.00033 2.29293 R19 2.06819 0.00000 -0.00004 0.00000 -0.00004 2.06815 R20 2.06739 0.00000 -0.00001 -0.00001 -0.00002 2.06737 R21 2.06725 0.00000 -0.00002 0.00001 -0.00001 2.06725 R22 2.06720 -0.00001 -0.00003 -0.00001 -0.00004 2.06716 R23 2.06768 0.00000 0.00000 0.00001 0.00001 2.06769 R24 2.06843 0.00000 -0.00003 -0.00001 -0.00004 2.06839 A1 1.95236 0.00013 0.00033 0.00128 0.00160 1.95397 A2 1.91539 -0.00013 -0.00049 -0.00119 -0.00167 1.91372 A3 1.88450 0.00000 0.00002 0.00008 0.00010 1.88460 A4 1.93669 0.00000 -0.00009 0.00000 -0.00010 1.93659 A5 1.88940 -0.00003 0.00021 0.00018 0.00039 1.88979 A6 1.88326 0.00002 0.00003 -0.00039 -0.00036 1.88290 A7 2.09478 -0.00003 -0.00011 -0.00012 -0.00023 2.09455 A8 2.10223 0.00003 0.00005 0.00013 0.00017 2.10241 A9 2.08602 0.00001 0.00008 0.00000 0.00008 2.08610 A10 2.11510 -0.00002 -0.00001 -0.00005 -0.00006 2.11504 A11 2.07246 0.00001 -0.00002 -0.00002 -0.00004 2.07243 A12 2.09475 0.00001 0.00001 0.00004 0.00005 2.09480 A13 2.10210 -0.00002 0.00006 -0.00006 -0.00001 2.10209 A14 2.12739 0.00000 -0.00007 0.00011 0.00004 2.12743 A15 2.05320 0.00002 0.00002 -0.00005 -0.00003 2.05318 A16 2.03407 0.00004 -0.00018 0.00003 -0.00014 2.03393 A17 1.96313 0.00002 -0.00022 0.00020 -0.00002 1.96310 A18 1.85983 -0.00002 0.00018 -0.00045 -0.00027 1.85956 A19 1.96784 -0.00008 -0.00053 0.00000 -0.00052 1.96732 A20 1.86137 0.00003 0.00087 -0.00011 0.00077 1.86214 A21 1.74707 0.00000 0.00004 0.00032 0.00035 1.74742 A22 2.10451 -0.00002 -0.00003 -0.00008 -0.00011 2.10439 A23 2.05202 0.00002 -0.00005 0.00003 -0.00002 2.05200 A24 2.12606 0.00001 0.00009 0.00005 0.00014 2.12620 A25 2.11267 0.00002 0.00013 0.00007 0.00020 2.11288 A26 2.08041 0.00000 0.00000 -0.00001 -0.00001 2.08040 A27 2.08937 -0.00002 -0.00015 -0.00007 -0.00022 2.08915 A28 2.01570 -0.00001 0.00080 -0.00022 0.00058 2.01628 A29 2.01784 -0.00013 -0.00043 -0.00013 -0.00057 2.01727 A30 2.24855 0.00014 -0.00035 0.00035 0.00000 2.24855 A31 1.95668 0.00003 0.00002 0.00023 0.00025 1.95693 A32 1.88987 0.00001 -0.00011 0.00011 -0.00001 1.88986 A33 1.95014 -0.00001 -0.00004 -0.00005 -0.00008 1.95006 A34 1.88047 -0.00002 -0.00002 -0.00020 -0.00023 1.88025 A35 1.89724 0.00000 0.00016 -0.00002 0.00013 1.89737 A36 1.88693 0.00000 -0.00001 -0.00007 -0.00009 1.88684 A37 1.95291 0.00001 0.00003 0.00009 0.00013 1.95304 A38 1.88620 -0.00001 -0.00018 -0.00012 -0.00030 1.88590 A39 1.94994 -0.00004 -0.00019 -0.00028 -0.00047 1.94947 A40 1.88820 0.00000 0.00004 0.00007 0.00010 1.88831 A41 1.89825 0.00001 0.00018 0.00006 0.00024 1.89849 A42 1.88620 0.00003 0.00012 0.00019 0.00032 1.88652 D1 2.13102 0.00004 0.00200 0.00629 0.00829 2.13931 D2 -0.99200 0.00002 0.00127 0.00559 0.00686 -0.98515 D3 -1.99469 0.00004 0.00175 0.00633 0.00808 -1.98661 D4 1.16547 0.00002 0.00102 0.00563 0.00665 1.17212 D5 0.05387 0.00000 0.00153 0.00526 0.00679 0.06066 D6 -3.06915 -0.00002 0.00080 0.00456 0.00536 -3.06379 D7 1.14255 -0.00004 0.00039 0.00045 0.00084 1.14339 D8 -3.06846 -0.00004 0.00031 0.00040 0.00071 -3.06775 D9 -0.99225 -0.00005 0.00020 0.00035 0.00055 -0.99170 D10 -1.00288 0.00004 0.00086 0.00107 0.00193 -1.00096 D11 1.06929 0.00003 0.00077 0.00102 0.00179 1.07109 D12 -3.13768 0.00003 0.00066 0.00097 0.00163 -3.13604 D13 -3.06639 0.00002 0.00074 0.00143 0.00218 -3.06421 D14 -0.99421 0.00002 0.00066 0.00138 0.00204 -0.99217 D15 1.08200 0.00001 0.00055 0.00133 0.00188 1.08389 D16 1.00389 -0.00004 0.00027 -0.00039 -0.00012 1.00376 D17 3.08098 -0.00004 0.00022 -0.00033 -0.00011 3.08087 D18 -1.12933 -0.00004 0.00015 -0.00034 -0.00019 -1.12952 D19 -3.11267 0.00003 0.00027 0.00040 0.00067 -3.11200 D20 -1.03558 0.00003 0.00022 0.00046 0.00069 -1.03489 D21 1.03729 0.00003 0.00015 0.00046 0.00061 1.03790 D22 -1.04545 0.00001 0.00049 0.00039 0.00088 -1.04457 D23 1.03164 0.00002 0.00044 0.00045 0.00089 1.03254 D24 3.10451 0.00001 0.00037 0.00044 0.00082 3.10533 D25 -3.11212 0.00002 0.00063 0.00045 0.00108 -3.11104 D26 -0.01532 -0.00001 0.00023 -0.00030 -0.00006 -0.01538 D27 0.01108 0.00004 0.00135 0.00115 0.00250 0.01358 D28 3.10788 0.00002 0.00096 0.00040 0.00136 3.10923 D29 3.11391 0.00000 -0.00052 -0.00015 -0.00067 3.11325 D30 0.01351 0.00000 -0.00013 0.00033 0.00019 0.01371 D31 -0.00920 -0.00002 -0.00125 -0.00084 -0.00209 -0.01129 D32 -3.10960 -0.00002 -0.00086 -0.00037 -0.00123 -3.11083 D33 -0.09177 -0.00004 -0.00053 -0.00108 -0.00161 -0.09338 D34 3.08460 -0.00004 -0.00072 -0.00110 -0.00181 3.08279 D35 3.09518 -0.00001 -0.00014 -0.00032 -0.00046 3.09473 D36 -0.01163 -0.00002 -0.00032 -0.00034 -0.00066 -0.01229 D37 0.16269 0.00003 -0.00039 0.00071 0.00031 0.16301 D38 2.47377 -0.00003 -0.00159 0.00095 -0.00064 2.47313 D39 -1.91179 -0.00002 -0.00155 0.00116 -0.00039 -1.91218 D40 -3.01223 0.00003 -0.00021 0.00072 0.00051 -3.01172 D41 -0.70115 -0.00003 -0.00141 0.00096 -0.00045 -0.70160 D42 1.19647 -0.00002 -0.00137 0.00118 -0.00019 1.19628 D43 -0.16111 -0.00002 0.00050 -0.00041 0.00010 -0.16101 D44 3.01688 -0.00001 0.00038 -0.00041 -0.00002 3.01686 D45 -2.47004 -0.00001 0.00156 -0.00074 0.00083 -2.46921 D46 0.70795 0.00000 0.00144 -0.00073 0.00071 0.70866 D47 1.91254 0.00001 0.00129 -0.00105 0.00023 1.91278 D48 -1.19265 0.00001 0.00117 -0.00105 0.00012 -1.19254 D49 0.44321 -0.00001 -0.00191 -0.00364 -0.00554 0.43767 D50 -2.74428 -0.00001 -0.00170 -0.00353 -0.00522 -2.74951 D51 2.78651 -0.00001 -0.00288 -0.00340 -0.00629 2.78022 D52 -0.40099 -0.00001 -0.00267 -0.00329 -0.00597 -0.40696 D53 -1.52498 0.00000 -0.00205 -0.00336 -0.00541 -1.53039 D54 1.57071 0.00000 -0.00184 -0.00325 -0.00509 1.56561 D55 0.08821 0.00001 0.00034 0.00050 0.00083 0.08904 D56 -3.09478 0.00001 -0.00005 0.00002 -0.00003 -3.09481 D57 -3.09135 0.00001 0.00046 0.00049 0.00095 -3.09040 D58 0.00884 0.00001 0.00007 0.00002 0.00009 0.00893 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.016521 0.001800 NO RMS Displacement 0.004519 0.001200 NO Predicted change in Energy=-1.332989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012348 -0.000374 -0.030598 2 6 0 0.003862 -0.058572 1.462901 3 6 0 1.237417 -0.053401 2.185733 4 6 0 1.258814 -0.141222 3.544984 5 6 0 -0.001596 -0.125903 4.316134 6 6 0 -1.253852 -0.227446 3.536981 7 6 0 -1.233111 -0.140854 2.178961 8 1 0 -2.164285 -0.173446 1.624261 9 1 0 -2.181723 -0.337443 4.089358 10 7 0 0.032167 -1.114139 5.548467 11 8 0 1.135651 -1.369229 5.984055 12 8 0 -1.050556 -1.474893 5.960562 13 1 0 -0.034996 0.847502 4.847683 14 1 0 2.189318 -0.192416 4.101857 15 1 0 2.168707 -0.021354 1.628755 16 6 0 -0.725561 -1.208746 -0.661899 17 1 0 -1.795538 -1.204262 -0.431941 18 1 0 -0.618133 -1.146738 -1.748849 19 1 0 -0.299675 -2.160813 -0.331908 20 6 0 -0.612647 1.343662 -0.505535 21 1 0 -0.084376 2.207844 -0.092342 22 1 0 -0.536644 1.386293 -1.596234 23 1 0 -1.670927 1.415553 -0.235529 24 1 0 1.055382 -0.022569 -0.363863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494656 0.000000 3 C 2.532928 1.429745 0.000000 4 C 3.789235 2.432449 1.362254 0.000000 5 C 4.348567 2.854033 2.465567 1.477681 0.000000 6 C 3.792419 2.431496 2.839469 2.514157 1.478356 7 C 2.540286 1.431648 2.472085 2.841779 2.466650 8 H 2.739752 2.177176 3.449817 3.925280 3.453356 9 H 4.679914 3.428240 3.923644 3.488859 2.202074 10 N 5.689185 4.219819 3.726362 2.542670 1.579998 11 O 6.269898 4.841447 4.021071 2.733539 2.370897 12 O 6.260828 4.831844 4.637326 3.598177 2.371546 13 H 4.951642 3.504174 3.084905 2.085316 1.109584 14 H 4.674747 3.429026 2.144055 1.085618 2.202372 15 H 2.720988 2.171508 1.085612 2.124666 3.455887 16 C 1.550230 2.523833 3.646521 4.772339 5.145628 17 H 2.208817 2.853221 4.168394 5.125920 5.188960 18 H 2.159640 3.447654 4.485464 5.706020 6.181120 19 H 2.203552 2.780807 3.625238 4.640897 5.082716 20 C 1.556476 2.494210 3.552104 4.702547 5.077549 21 H 2.211197 2.750128 3.471309 4.533477 4.988776 22 H 2.162280 3.426089 4.418516 5.655890 6.126101 23 H 2.209132 2.804038 4.059409 5.029832 5.087278 24 H 1.095206 2.108093 2.556272 3.915935 4.798985 6 7 8 9 10 6 C 0.000000 7 C 1.360936 0.000000 8 H 2.119033 1.084361 0.000000 9 H 1.085433 2.141992 2.470607 0.000000 10 N 2.546791 3.728509 4.594420 2.762891 0.000000 11 O 3.605768 4.647438 5.597078 3.957200 1.213460 12 O 2.733349 4.014162 4.662367 2.464698 1.213365 13 H 2.087837 3.087783 3.995830 2.566630 2.084141 14 H 3.489374 3.925966 5.009261 4.373464 2.756003 15 H 3.923991 3.448097 4.335663 5.008065 4.595989 16 C 4.344265 3.077090 2.892802 5.045198 6.257136 17 H 4.123098 2.874712 2.329490 4.619812 6.254111 18 H 5.402706 4.100938 3.836112 6.097904 7.326307 19 H 4.429070 3.354996 3.354548 5.139491 5.982011 20 C 4.384229 3.129742 3.040597 5.138205 6.565631 21 H 4.524411 3.463350 3.597678 5.325783 6.547356 22 H 5.428484 4.131506 3.931106 6.164698 7.590946 23 H 4.135847 2.905830 2.495424 4.694524 6.538691 24 H 4.537744 3.423031 3.787038 5.514451 6.098700 11 12 13 14 15 11 O 0.000000 12 O 2.188884 0.000000 13 H 2.752391 2.768281 0.000000 14 H 2.457188 3.949216 2.566176 0.000000 15 H 4.674677 5.589363 3.996588 2.479096 0.000000 16 C 6.903519 6.635770 5.921194 5.676515 3.877342 17 H 7.055784 6.441455 5.931583 6.120313 4.621794 18 H 7.932406 7.728499 6.916016 6.559213 4.521192 19 H 6.525194 6.374126 5.995680 5.452334 3.809776 20 C 7.247834 7.067279 5.407106 5.607014 3.762233 21 H 7.155873 7.150783 5.124141 5.340621 3.606645 22 H 8.237127 8.096645 6.485832 6.510870 4.438576 23 H 7.369879 6.865208 5.370102 6.024946 4.503671 24 H 6.489684 6.822211 5.395012 4.610566 2.282548 16 17 18 19 20 16 C 0.000000 17 H 1.094418 0.000000 18 H 1.094004 1.767438 0.000000 19 H 1.093940 1.778370 1.771295 0.000000 20 C 2.559685 2.810082 2.783514 3.522704 0.000000 21 H 3.522584 3.832214 3.779170 4.380514 1.093896 22 H 2.764580 3.106665 2.538933 3.773147 1.094175 23 H 2.821782 2.630121 3.156556 3.831451 1.094546 24 H 2.160462 3.086871 2.445934 2.531657 2.160781 21 22 23 24 21 H 0.000000 22 H 1.772338 0.000000 23 H 1.779149 1.771715 0.000000 24 H 2.519426 2.457270 3.085032 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.747019 0.350679 0.236437 2 6 0 1.278372 0.250737 -0.022571 3 6 0 0.462297 1.423706 0.025754 4 6 0 -0.883841 1.355022 -0.171550 5 6 0 -1.519708 0.078313 -0.557852 6 6 0 -0.665967 -1.127434 -0.504609 7 6 0 0.674919 -1.017664 -0.299372 8 1 0 1.294132 -1.907813 -0.306310 9 1 0 -1.143033 -2.088460 -0.668932 10 7 0 -2.920630 -0.134587 0.141062 11 8 0 -3.495871 0.879066 0.478836 12 8 0 -3.296211 -1.285515 0.222044 13 1 0 -1.843623 0.193148 -1.612873 14 1 0 -1.521638 2.229205 -0.084457 15 1 0 0.928173 2.374206 0.266714 16 6 0 3.191678 -0.558712 1.410533 17 1 0 3.064771 -1.621021 1.179998 18 1 0 4.255266 -0.382990 1.596938 19 1 0 2.643307 -0.331045 2.329315 20 6 0 3.532174 0.006433 -1.062655 21 1 0 3.251500 0.659409 -1.894191 22 1 0 4.598441 0.147988 -0.862019 23 1 0 3.378409 -1.034344 -1.364600 24 1 0 2.973715 1.388927 0.501252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3564257 0.4655791 0.4358311 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3952868864 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002419 -0.000101 0.000063 Ang= -0.28 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.985137070 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.000053429 -0.000338649 -0.000032093 2 6 -0.000025991 0.000064441 0.000070972 3 6 -0.000028053 0.000046099 -0.000042751 4 6 -0.000173253 0.000021146 0.000113184 5 6 0.000081031 0.000090153 -0.000352878 6 6 0.000195583 0.000024633 0.000165098 7 6 0.000040337 -0.000011421 -0.000060496 8 1 0.000003686 -0.000003638 -0.000002208 9 1 -0.000005054 -0.000004391 0.000002765 10 7 -0.000028874 -0.000258633 0.000238765 11 8 -0.000091080 0.000058158 -0.000066624 12 8 0.000080538 0.000067417 -0.000049853 13 1 -0.000029837 -0.000008879 0.000001097 14 1 0.000004265 -0.000000611 -0.000007398 15 1 -0.000004690 0.000003885 -0.000002907 16 6 0.000074716 0.000171556 -0.000001224 17 1 -0.000014329 -0.000018665 -0.000016828 18 1 -0.000015135 -0.000009336 -0.000001814 19 1 -0.000000808 -0.000004248 0.000002247 20 6 -0.000005461 0.000097518 0.000026134 21 1 -0.000008321 0.000005101 0.000003961 22 1 0.000003781 -0.000002149 -0.000000345 23 1 -0.000006906 -0.000004412 0.000019442 24 1 0.000007286 0.000014926 -0.000006244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352878 RMS 0.000090527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208572 RMS 0.000043699 Search for a local minimum. Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -1.51D-06 DEPred=-1.33D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 1.0973D+00 7.0571D-02 Trust test= 1.14D+00 RLast= 2.35D-02 DXMaxT set to 6.52D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00126 0.00164 0.00234 0.00247 0.00664 Eigenvalues --- 0.01916 0.01990 0.02107 0.02135 0.02139 Eigenvalues --- 0.02148 0.02305 0.03877 0.04070 0.04652 Eigenvalues --- 0.04786 0.05222 0.05284 0.05597 0.05707 Eigenvalues --- 0.05738 0.07270 0.07364 0.12168 0.15059 Eigenvalues --- 0.15906 0.15990 0.15999 0.16001 0.16004 Eigenvalues --- 0.16027 0.16055 0.16089 0.16120 0.17850 Eigenvalues --- 0.18453 0.19698 0.20137 0.22014 0.23468 Eigenvalues --- 0.24966 0.27049 0.28390 0.29964 0.30725 Eigenvalues --- 0.33842 0.34054 0.34056 0.34074 0.34111 Eigenvalues --- 0.34193 0.34195 0.35003 0.35065 0.35103 Eigenvalues --- 0.35122 0.35242 0.37460 0.41763 0.42023 Eigenvalues --- 0.45425 0.46377 0.46812 0.58544 0.81878 Eigenvalues --- 1.10931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.95793533D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95586 -0.76446 -0.29848 0.11326 -0.00618 Iteration 1 RMS(Cart)= 0.00922068 RMS(Int)= 0.00002338 Iteration 2 RMS(Cart)= 0.00003888 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82449 0.00001 -0.00005 -0.00011 -0.00016 2.82433 R2 2.92951 -0.00012 -0.00041 -0.00065 -0.00106 2.92845 R3 2.94131 0.00007 0.00078 0.00055 0.00132 2.94263 R4 2.06964 0.00001 -0.00003 0.00004 0.00000 2.06964 R5 2.70183 -0.00005 0.00030 -0.00001 0.00029 2.70211 R6 2.70542 -0.00008 -0.00005 -0.00012 -0.00018 2.70525 R7 2.57429 0.00002 -0.00012 -0.00005 -0.00017 2.57411 R8 2.05151 0.00000 0.00000 0.00000 -0.00001 2.05150 R9 2.79241 -0.00018 0.00087 -0.00008 0.00079 2.79320 R10 2.05152 0.00000 -0.00004 -0.00002 -0.00006 2.05146 R11 2.79369 -0.00021 0.00033 -0.00015 0.00018 2.79387 R12 2.98576 0.00017 -0.00049 -0.00023 -0.00072 2.98504 R13 2.09681 0.00000 -0.00018 0.00008 -0.00011 2.09670 R14 2.57180 0.00003 0.00001 0.00000 0.00001 2.57180 R15 2.05117 0.00001 -0.00004 0.00002 -0.00002 2.05115 R16 2.04915 0.00000 0.00001 0.00000 0.00001 2.04915 R17 2.29311 -0.00012 -0.00024 -0.00002 -0.00026 2.29285 R18 2.29293 -0.00011 0.00029 -0.00009 0.00020 2.29313 R19 2.06815 0.00001 -0.00004 0.00003 -0.00001 2.06814 R20 2.06737 0.00000 -0.00002 -0.00002 -0.00004 2.06733 R21 2.06725 0.00001 -0.00001 0.00002 0.00001 2.06726 R22 2.06716 0.00000 -0.00004 0.00000 -0.00004 2.06712 R23 2.06769 0.00000 0.00001 0.00001 0.00001 2.06770 R24 2.06839 0.00001 -0.00004 0.00002 -0.00002 2.06837 A1 1.95397 0.00012 0.00159 0.00156 0.00314 1.95711 A2 1.91372 -0.00012 -0.00167 -0.00162 -0.00329 1.91043 A3 1.88460 0.00000 0.00015 -0.00007 0.00007 1.88467 A4 1.93659 0.00001 -0.00011 0.00008 -0.00004 1.93656 A5 1.88979 -0.00003 0.00039 0.00036 0.00075 1.89054 A6 1.88290 0.00002 -0.00037 -0.00034 -0.00071 1.88219 A7 2.09455 0.00000 -0.00024 -0.00011 -0.00035 2.09420 A8 2.10241 0.00002 0.00017 0.00008 0.00025 2.10266 A9 2.08610 -0.00002 0.00007 0.00005 0.00012 2.08623 A10 2.11504 -0.00001 -0.00009 -0.00002 -0.00011 2.11493 A11 2.07243 0.00000 -0.00004 0.00001 -0.00003 2.07240 A12 2.09480 0.00001 0.00008 -0.00001 0.00007 2.09487 A13 2.10209 0.00001 0.00000 -0.00005 -0.00005 2.10204 A14 2.12743 -0.00001 0.00000 0.00000 0.00001 2.12743 A15 2.05318 0.00000 0.00000 0.00005 0.00005 2.05323 A16 2.03393 0.00003 -0.00012 0.00004 -0.00008 2.03385 A17 1.96310 0.00005 0.00008 0.00058 0.00066 1.96376 A18 1.85956 0.00000 -0.00013 -0.00028 -0.00041 1.85916 A19 1.96732 -0.00007 -0.00073 -0.00005 -0.00079 1.96653 A20 1.86214 -0.00001 0.00097 -0.00053 0.00044 1.86258 A21 1.74742 0.00001 0.00009 0.00015 0.00024 1.74766 A22 2.10439 0.00002 -0.00010 0.00004 -0.00006 2.10433 A23 2.05200 -0.00001 -0.00001 -0.00005 -0.00006 2.05194 A24 2.12620 -0.00001 0.00013 0.00001 0.00013 2.12633 A25 2.11288 -0.00002 0.00020 -0.00008 0.00012 2.11300 A26 2.08040 0.00001 0.00000 0.00003 0.00002 2.08042 A27 2.08915 0.00002 -0.00024 0.00005 -0.00019 2.08896 A28 2.01628 -0.00003 0.00070 0.00024 0.00094 2.01722 A29 2.01727 -0.00003 -0.00076 -0.00011 -0.00087 2.01641 A30 2.24855 0.00006 0.00007 -0.00014 -0.00008 2.24847 A31 1.95693 0.00003 0.00020 0.00039 0.00059 1.95752 A32 1.88986 0.00002 0.00002 0.00014 0.00016 1.89002 A33 1.95006 -0.00001 -0.00005 -0.00009 -0.00015 1.94991 A34 1.88025 -0.00003 -0.00022 -0.00028 -0.00050 1.87975 A35 1.89737 -0.00001 0.00014 -0.00008 0.00005 1.89743 A36 1.88684 -0.00001 -0.00010 -0.00010 -0.00020 1.88664 A37 1.95304 0.00001 0.00015 0.00010 0.00025 1.95329 A38 1.88590 -0.00001 -0.00033 -0.00017 -0.00050 1.88540 A39 1.94947 -0.00002 -0.00048 -0.00026 -0.00073 1.94873 A40 1.88831 0.00000 0.00010 0.00007 0.00018 1.88848 A41 1.89849 0.00000 0.00027 0.00002 0.00029 1.89877 A42 1.88652 0.00001 0.00031 0.00025 0.00056 1.88707 D1 2.13931 0.00003 0.00808 0.00838 0.01647 2.15578 D2 -0.98515 0.00002 0.00761 0.00686 0.01447 -0.97068 D3 -1.98661 0.00004 0.00784 0.00839 0.01623 -1.97038 D4 1.17212 0.00003 0.00737 0.00687 0.01423 1.18635 D5 0.06066 0.00000 0.00657 0.00705 0.01362 0.07428 D6 -3.06379 -0.00002 0.00609 0.00553 0.01162 -3.05217 D7 1.14339 -0.00004 0.00058 0.00040 0.00098 1.14437 D8 -3.06775 -0.00004 0.00044 0.00038 0.00082 -3.06693 D9 -0.99170 -0.00004 0.00029 0.00029 0.00059 -0.99111 D10 -1.00096 0.00003 0.00169 0.00133 0.00302 -0.99794 D11 1.07109 0.00003 0.00154 0.00131 0.00286 1.07394 D12 -3.13604 0.00003 0.00140 0.00122 0.00262 -3.13342 D13 -3.06421 0.00001 0.00196 0.00148 0.00344 -3.06077 D14 -0.99217 0.00002 0.00182 0.00146 0.00328 -0.98889 D15 1.08389 0.00001 0.00168 0.00137 0.00305 1.08694 D16 1.00376 -0.00004 -0.00019 0.00005 -0.00014 1.00362 D17 3.08087 -0.00004 -0.00019 0.00009 -0.00010 3.08077 D18 -1.12952 -0.00004 -0.00030 0.00013 -0.00017 -1.12969 D19 -3.11200 0.00003 0.00057 0.00094 0.00151 -3.11049 D20 -1.03489 0.00003 0.00057 0.00098 0.00155 -1.03333 D21 1.03790 0.00003 0.00047 0.00102 0.00149 1.03939 D22 -1.04457 0.00001 0.00075 0.00122 0.00197 -1.04261 D23 1.03254 0.00001 0.00075 0.00126 0.00201 1.03455 D24 3.10533 0.00002 0.00065 0.00130 0.00195 3.10727 D25 -3.11104 0.00000 0.00193 -0.00069 0.00125 -3.10980 D26 -0.01538 -0.00001 0.00066 -0.00109 -0.00044 -0.01582 D27 0.01358 0.00001 0.00240 0.00082 0.00322 0.01680 D28 3.10923 0.00000 0.00112 0.00042 0.00154 3.11078 D29 3.11325 0.00001 -0.00142 0.00093 -0.00049 3.11276 D30 0.01371 0.00001 -0.00043 0.00109 0.00067 0.01437 D31 -0.01129 0.00000 -0.00188 -0.00059 -0.00247 -0.01376 D32 -3.11083 -0.00001 -0.00089 -0.00042 -0.00132 -3.11215 D33 -0.09338 -0.00001 -0.00162 -0.00059 -0.00221 -0.09560 D34 3.08279 -0.00001 -0.00187 -0.00053 -0.00240 3.08038 D35 3.09473 0.00000 -0.00033 -0.00018 -0.00050 3.09422 D36 -0.01229 0.00000 -0.00058 -0.00012 -0.00070 -0.01298 D37 0.16301 0.00000 0.00033 0.00014 0.00047 0.16348 D38 2.47313 -0.00003 -0.00082 0.00071 -0.00011 2.47302 D39 -1.91218 0.00000 -0.00074 0.00100 0.00026 -1.91192 D40 -3.01172 0.00000 0.00057 0.00008 0.00065 -3.01107 D41 -0.70160 -0.00002 -0.00057 0.00065 0.00008 -0.70152 D42 1.19628 0.00000 -0.00050 0.00094 0.00044 1.19672 D43 -0.16101 0.00001 0.00019 0.00008 0.00027 -0.16075 D44 3.01686 0.00000 -0.00004 0.00002 -0.00002 3.01683 D45 -2.46921 -0.00002 0.00096 -0.00078 0.00018 -2.46903 D46 0.70866 -0.00002 0.00074 -0.00084 -0.00011 0.70855 D47 1.91278 0.00001 0.00066 -0.00064 0.00002 1.91280 D48 -1.19254 0.00001 0.00044 -0.00070 -0.00027 -1.19281 D49 0.43767 0.00001 -0.00557 -0.00170 -0.00728 0.43040 D50 -2.74951 -0.00002 -0.00539 -0.00193 -0.00732 -2.75683 D51 2.78022 0.00003 -0.00639 -0.00112 -0.00752 2.77270 D52 -0.40696 0.00000 -0.00621 -0.00136 -0.00757 -0.41452 D53 -1.53039 -0.00001 -0.00551 -0.00167 -0.00718 -1.53757 D54 1.56561 -0.00004 -0.00532 -0.00190 -0.00723 1.55839 D55 0.08904 -0.00001 0.00063 0.00014 0.00077 0.08981 D56 -3.09481 0.00000 -0.00036 -0.00003 -0.00039 -3.09520 D57 -3.09040 -0.00001 0.00086 0.00021 0.00107 -3.08933 D58 0.00893 0.00000 -0.00013 0.00004 -0.00009 0.00884 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.033707 0.001800 NO RMS Displacement 0.009222 0.001200 NO Predicted change in Energy=-1.571509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012215 -0.006152 -0.030706 2 6 0 0.003056 -0.062034 1.462792 3 6 0 1.236359 -0.045751 2.186187 4 6 0 1.257828 -0.132664 3.545405 5 6 0 -0.003334 -0.125073 4.316243 6 6 0 -1.254574 -0.235796 3.536526 7 6 0 -1.233625 -0.150671 2.178413 8 1 0 -2.164325 -0.190428 1.623374 9 1 0 -2.181912 -0.351520 4.088609 10 7 0 0.035279 -1.111975 5.549011 11 8 0 1.139847 -1.366929 5.981538 12 8 0 -1.046374 -1.472173 5.964704 13 1 0 -0.042991 0.848572 4.846804 14 1 0 2.188407 -0.177689 4.102620 15 1 0 2.167583 -0.007506 1.629496 16 6 0 -0.734489 -1.207068 -0.664511 17 1 0 -1.805034 -1.193823 -0.437585 18 1 0 -0.624006 -1.145302 -1.751149 19 1 0 -0.317512 -2.163023 -0.334357 20 6 0 -0.602750 1.344206 -0.503085 21 1 0 -0.067258 2.203624 -0.089311 22 1 0 -0.527434 1.387391 -1.593817 23 1 0 -1.660075 1.423462 -0.231446 24 1 0 1.055166 -0.034645 -0.363760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494572 0.000000 3 C 2.532728 1.429896 0.000000 4 C 3.788948 2.432430 1.362163 0.000000 5 C 4.348604 2.854154 2.465820 1.478099 0.000000 6 C 3.792445 2.431501 2.839767 2.514533 1.478452 7 C 2.540317 1.431555 2.472224 2.841889 2.466697 8 H 2.739939 2.177110 3.449976 3.925387 3.453360 9 H 4.679981 3.428235 3.923936 3.489237 2.202112 10 N 5.688288 4.219076 3.726662 2.543249 1.579615 11 O 6.266606 4.838813 4.019890 2.733510 2.371134 12 O 6.262170 4.832909 4.639260 3.599533 2.370661 13 H 4.952142 3.504691 3.084709 2.085328 1.109528 14 H 4.674358 3.428969 2.143949 1.085585 2.202756 15 H 2.720640 2.171621 1.085609 2.124624 3.456199 16 C 1.549670 2.525965 3.655049 4.779860 5.149099 17 H 2.208735 2.856847 4.177598 5.135308 5.194925 18 H 2.159250 3.449072 4.491390 5.711411 6.183797 19 H 2.202956 2.783283 3.640123 4.653666 5.087242 20 C 1.557175 2.491824 3.542103 4.693950 5.073856 21 H 2.211982 2.747212 3.454997 4.519431 4.983556 22 H 2.162521 3.424195 4.410589 5.648834 6.122993 23 H 2.209219 2.800562 4.048811 5.019989 5.081755 24 H 1.095209 2.108074 2.556401 3.915641 4.799065 6 7 8 9 10 6 C 0.000000 7 C 1.360940 0.000000 8 H 2.118928 1.084366 0.000000 9 H 1.085423 2.142063 2.470555 0.000000 10 N 2.545881 3.727621 4.593270 2.761703 0.000000 11 O 3.604275 4.645042 5.594220 3.955795 1.213322 12 O 2.732769 4.014652 4.662599 2.462731 1.213473 13 H 2.088209 3.088108 3.996258 2.567111 2.083978 14 H 3.489693 3.926017 5.009301 4.373797 2.756973 15 H 3.924288 3.448191 4.335772 5.008361 4.596648 16 C 4.343107 3.073651 2.883125 5.041740 6.261745 17 H 4.124850 2.873695 2.320226 4.619301 6.263608 18 H 5.402252 4.099071 3.830375 6.095894 7.329946 19 H 4.424480 3.347064 3.336849 5.130317 5.986918 20 C 4.386313 3.134181 3.052121 5.143237 6.562605 21 H 4.528486 3.470690 3.614203 5.334373 6.541742 22 H 5.429906 4.134496 3.939447 6.168555 7.588377 23 H 4.137050 2.909841 2.509834 4.699548 6.535775 24 H 4.537355 3.422670 3.786567 5.513861 6.096037 11 12 13 14 15 11 O 0.000000 12 O 2.188817 0.000000 13 H 2.755934 2.764477 0.000000 14 H 2.458477 3.950551 2.566352 0.000000 15 H 4.673815 5.591851 3.996320 2.479060 0.000000 16 C 6.907146 6.641841 5.922704 5.685814 3.888887 17 H 7.064519 6.453089 5.933039 6.131359 4.632694 18 H 7.934403 7.734315 6.917087 6.566015 4.529493 19 H 6.530558 6.378611 5.999125 5.468816 3.831275 20 C 7.241356 7.068316 5.401879 5.596360 3.748303 21 H 7.145710 7.149913 5.118788 5.322684 3.583003 22 H 8.231167 8.098002 6.481251 6.501896 4.427030 23 H 7.363900 6.866849 5.360419 6.013205 4.490182 24 H 6.484208 6.821467 5.397777 4.610124 2.282822 16 17 18 19 20 16 C 0.000000 17 H 1.094412 0.000000 18 H 1.093985 1.767097 0.000000 19 H 1.093948 1.778405 1.771156 0.000000 20 C 2.559769 2.809159 2.784918 3.522853 0.000000 21 H 3.522624 3.831946 3.779812 4.380672 1.093874 22 H 2.763639 3.103514 2.539411 3.773029 1.094181 23 H 2.822046 2.629389 3.159348 3.830919 1.094534 24 H 2.160531 3.087052 2.445000 2.532806 2.160863 21 22 23 24 21 H 0.000000 22 H 1.772438 0.000000 23 H 1.779304 1.772070 0.000000 24 H 2.518930 2.457610 3.084820 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.746222 0.347070 0.244114 2 6 0 1.277943 0.249399 -0.017351 3 6 0 0.463152 1.423303 0.034285 4 6 0 -0.882896 1.356679 -0.163710 5 6 0 -1.519738 0.082097 -0.556965 6 6 0 -0.666887 -1.124627 -0.509166 7 6 0 0.673889 -1.016839 -0.302146 8 1 0 1.292286 -1.907525 -0.312785 9 1 0 -1.144622 -2.084419 -0.678612 10 7 0 -2.920696 -0.134396 0.139909 11 8 0 -3.493132 0.876321 0.490509 12 8 0 -3.299320 -1.285350 0.206719 13 1 0 -1.842861 0.202994 -1.611492 14 1 0 -1.520063 2.230812 -0.072038 15 1 0 0.929813 2.372227 0.279879 16 6 0 3.196731 -0.582754 1.399079 17 1 0 3.074763 -1.641078 1.148457 18 1 0 4.259761 -0.405894 1.587470 19 1 0 2.648815 -0.375425 2.322943 20 6 0 3.528414 0.029083 -1.064264 21 1 0 3.244769 0.697676 -1.882242 22 1 0 4.594976 0.168119 -0.863397 23 1 0 3.374563 -1.005911 -1.385388 24 1 0 2.971308 1.380957 0.526773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3566855 0.4656844 0.4357295 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.4052028661 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.13D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005437 -0.000211 0.000076 Ang= -0.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985138724 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.000109222 -0.000250228 -0.000021297 2 6 0.000056101 0.000098392 0.000080202 3 6 -0.000097049 -0.000014679 -0.000087907 4 6 -0.000373738 0.000042939 0.000247896 5 6 0.000306694 0.000018472 -0.000528292 6 6 0.000276475 0.000122980 0.000169796 7 6 -0.000018849 -0.000060419 -0.000052578 8 1 0.000016368 -0.000015362 -0.000012379 9 1 -0.000006003 0.000010014 0.000005934 10 7 -0.000301542 -0.000260811 0.000237494 11 8 0.000089830 0.000050590 -0.000037582 12 8 0.000131218 0.000028933 -0.000006176 13 1 -0.000068995 0.000017935 -0.000001839 14 1 0.000021118 0.000027133 0.000009130 15 1 -0.000000409 -0.000024221 -0.000004433 16 6 0.000102223 0.000185327 -0.000008320 17 1 -0.000018346 -0.000029823 -0.000014177 18 1 -0.000022705 -0.000014367 -0.000007333 19 1 -0.000004545 -0.000008445 0.000005663 20 6 0.000028524 0.000032433 0.000018731 21 1 -0.000010120 0.000011167 0.000010325 22 1 -0.000003125 0.000005927 -0.000003957 23 1 -0.000006561 0.000010887 0.000016648 24 1 0.000012656 0.000015224 -0.000015549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528292 RMS 0.000124689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396501 RMS 0.000061164 Search for a local minimum. Step number 16 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -1.65D-06 DEPred=-1.57D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 1.0973D+00 1.2502D-01 Trust test= 1.05D+00 RLast= 4.17D-02 DXMaxT set to 6.52D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00071 0.00167 0.00234 0.00245 0.00627 Eigenvalues --- 0.01942 0.02105 0.02114 0.02137 0.02146 Eigenvalues --- 0.02187 0.02351 0.03894 0.04198 0.04562 Eigenvalues --- 0.04800 0.05194 0.05284 0.05394 0.05705 Eigenvalues --- 0.05743 0.07323 0.07497 0.11842 0.14983 Eigenvalues --- 0.15778 0.15989 0.16000 0.16002 0.16017 Eigenvalues --- 0.16027 0.16055 0.16095 0.16120 0.16925 Eigenvalues --- 0.18112 0.19045 0.20145 0.22076 0.23446 Eigenvalues --- 0.24955 0.27376 0.28287 0.29981 0.31299 Eigenvalues --- 0.33842 0.34055 0.34056 0.34072 0.34105 Eigenvalues --- 0.34192 0.34193 0.35014 0.35081 0.35107 Eigenvalues --- 0.35167 0.35256 0.38604 0.41573 0.42434 Eigenvalues --- 0.45340 0.46016 0.46800 0.62971 0.83804 Eigenvalues --- 1.13348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.37746358D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.72424 -2.45052 0.36467 0.38854 -0.02694 Iteration 1 RMS(Cart)= 0.01654509 RMS(Int)= 0.00007244 Iteration 2 RMS(Cart)= 0.00011770 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82433 0.00002 -0.00013 0.00009 -0.00004 2.82429 R2 2.92845 -0.00012 -0.00148 -0.00053 -0.00201 2.92644 R3 2.94263 0.00003 0.00145 0.00056 0.00201 2.94464 R4 2.06964 0.00002 0.00005 0.00002 0.00007 2.06971 R5 2.70211 -0.00011 0.00015 0.00007 0.00022 2.70233 R6 2.70525 -0.00007 -0.00034 0.00007 -0.00027 2.70497 R7 2.57411 0.00006 -0.00011 0.00002 -0.00009 2.57403 R8 2.05150 0.00000 -0.00001 0.00002 0.00000 2.05151 R9 2.79320 -0.00040 0.00016 -0.00013 0.00003 2.79323 R10 2.05146 0.00002 -0.00005 0.00003 -0.00002 2.05143 R11 2.79387 -0.00024 -0.00041 0.00007 -0.00033 2.79354 R12 2.98504 0.00026 0.00024 -0.00015 0.00009 2.98513 R13 2.09670 0.00002 -0.00005 0.00007 0.00002 2.09672 R14 2.57180 0.00004 0.00008 0.00008 0.00015 2.57196 R15 2.05115 0.00001 0.00001 -0.00001 0.00000 2.05115 R16 2.04915 -0.00001 0.00000 -0.00002 -0.00002 2.04913 R17 2.29285 0.00005 -0.00040 0.00011 -0.00029 2.29256 R18 2.29313 -0.00013 -0.00003 0.00012 0.00008 2.29321 R19 2.06814 0.00001 0.00003 -0.00001 0.00002 2.06816 R20 2.06733 0.00000 -0.00004 -0.00001 -0.00005 2.06728 R21 2.06726 0.00001 0.00004 0.00002 0.00006 2.06732 R22 2.06712 0.00001 -0.00003 0.00000 -0.00003 2.06710 R23 2.06770 0.00001 0.00002 0.00002 0.00004 2.06774 R24 2.06837 0.00001 0.00001 -0.00004 -0.00002 2.06835 A1 1.95711 0.00011 0.00380 0.00192 0.00572 1.96283 A2 1.91043 -0.00011 -0.00393 -0.00175 -0.00568 1.90475 A3 1.88467 0.00000 -0.00004 0.00013 0.00008 1.88475 A4 1.93656 0.00002 0.00006 0.00012 0.00020 1.93675 A5 1.89054 -0.00003 0.00087 0.00020 0.00107 1.89161 A6 1.88219 0.00001 -0.00088 -0.00071 -0.00159 1.88061 A7 2.09420 0.00001 -0.00037 -0.00021 -0.00059 2.09361 A8 2.10266 0.00004 0.00029 0.00031 0.00059 2.10325 A9 2.08623 -0.00006 0.00013 -0.00009 0.00004 2.08626 A10 2.11493 0.00001 -0.00014 0.00009 -0.00005 2.11488 A11 2.07240 -0.00001 0.00000 -0.00005 -0.00005 2.07235 A12 2.09487 0.00000 0.00007 -0.00004 0.00002 2.09490 A13 2.10204 0.00003 -0.00013 0.00000 -0.00012 2.10191 A14 2.12743 -0.00002 -0.00005 -0.00001 -0.00006 2.12737 A15 2.05323 -0.00001 0.00018 0.00001 0.00019 2.05342 A16 2.03385 0.00003 0.00014 -0.00001 0.00013 2.03399 A17 1.96376 -0.00001 0.00101 0.00003 0.00104 1.96480 A18 1.85916 0.00002 -0.00030 -0.00001 -0.00031 1.85885 A19 1.96653 0.00001 -0.00091 0.00014 -0.00077 1.96576 A20 1.86258 -0.00005 0.00001 -0.00017 -0.00016 1.86242 A21 1.74766 0.00001 -0.00001 -0.00001 -0.00001 1.74765 A22 2.10433 0.00005 -0.00001 0.00003 0.00002 2.10436 A23 2.05194 -0.00003 -0.00001 -0.00011 -0.00012 2.05182 A24 2.12633 -0.00003 0.00004 0.00007 0.00011 2.12644 A25 2.11300 -0.00006 -0.00003 -0.00002 -0.00005 2.11294 A26 2.08042 0.00001 0.00007 -0.00002 0.00005 2.08048 A27 2.08896 0.00005 -0.00008 0.00004 -0.00004 2.08892 A28 2.01722 -0.00017 0.00070 -0.00019 0.00051 2.01773 A29 2.01641 0.00012 -0.00088 0.00007 -0.00081 2.01560 A30 2.24847 0.00004 0.00016 0.00013 0.00029 2.24876 A31 1.95752 0.00004 0.00081 0.00037 0.00118 1.95870 A32 1.89002 0.00003 0.00029 0.00024 0.00053 1.89055 A33 1.94991 -0.00001 -0.00019 -0.00008 -0.00027 1.94964 A34 1.87975 -0.00003 -0.00065 -0.00035 -0.00100 1.87875 A35 1.89743 -0.00002 -0.00008 -0.00005 -0.00013 1.89730 A36 1.88664 -0.00001 -0.00025 -0.00015 -0.00040 1.88624 A37 1.95329 0.00000 0.00030 0.00015 0.00045 1.95374 A38 1.88540 0.00000 -0.00047 -0.00021 -0.00069 1.88472 A39 1.94873 0.00000 -0.00079 -0.00036 -0.00115 1.94758 A40 1.88848 0.00000 0.00019 0.00008 0.00027 1.88875 A41 1.89877 -0.00001 0.00019 0.00010 0.00029 1.89906 A42 1.88707 0.00000 0.00063 0.00026 0.00089 1.88796 D1 2.15578 0.00002 0.02011 0.00840 0.02851 2.18429 D2 -0.97068 0.00001 0.01708 0.00781 0.02489 -0.94578 D3 -1.97038 0.00004 0.01999 0.00862 0.02861 -1.94178 D4 1.18635 0.00003 0.01696 0.00804 0.02499 1.21134 D5 0.07428 0.00000 0.01678 0.00690 0.02368 0.09796 D6 -3.05217 -0.00002 0.01375 0.00632 0.02006 -3.03211 D7 1.14437 -0.00003 0.00110 -0.00016 0.00094 1.14531 D8 -3.06693 -0.00003 0.00097 -0.00022 0.00076 -3.06618 D9 -0.99111 -0.00003 0.00074 -0.00030 0.00044 -0.99067 D10 -0.99794 0.00001 0.00342 0.00064 0.00406 -0.99388 D11 1.07394 0.00002 0.00329 0.00058 0.00387 1.07781 D12 -3.13342 0.00002 0.00306 0.00049 0.00355 -3.12987 D13 -3.06077 0.00001 0.00392 0.00130 0.00522 -3.05555 D14 -0.98889 0.00002 0.00379 0.00124 0.00504 -0.98385 D15 1.08694 0.00002 0.00356 0.00116 0.00472 1.09166 D16 1.00362 -0.00005 -0.00024 -0.00042 -0.00067 1.00295 D17 3.08077 -0.00004 -0.00014 -0.00037 -0.00050 3.08027 D18 -1.12969 -0.00004 -0.00013 -0.00040 -0.00053 -1.13021 D19 -3.11049 0.00003 0.00187 0.00088 0.00275 -3.10774 D20 -1.03333 0.00003 0.00198 0.00094 0.00292 -1.03042 D21 1.03939 0.00004 0.00199 0.00091 0.00289 1.04228 D22 -1.04261 0.00001 0.00243 0.00076 0.00319 -1.03941 D23 1.03455 0.00001 0.00254 0.00082 0.00336 1.03790 D24 3.10727 0.00002 0.00254 0.00079 0.00333 3.11061 D25 -3.10980 -0.00003 0.00051 -0.00097 -0.00047 -3.11026 D26 -0.01582 -0.00002 -0.00121 -0.00106 -0.00227 -0.01809 D27 0.01680 -0.00002 0.00351 -0.00039 0.00312 0.01992 D28 3.11078 -0.00001 0.00179 -0.00047 0.00132 3.11209 D29 3.11276 0.00003 0.00040 0.00089 0.00129 3.11404 D30 0.01437 0.00002 0.00143 0.00092 0.00235 0.01673 D31 -0.01376 0.00001 -0.00262 0.00031 -0.00231 -0.01608 D32 -3.11215 0.00000 -0.00158 0.00034 -0.00125 -3.11339 D33 -0.09560 0.00003 -0.00237 0.00026 -0.00210 -0.09770 D34 3.08038 0.00003 -0.00255 0.00024 -0.00231 3.07807 D35 3.09422 0.00001 -0.00062 0.00035 -0.00027 3.09395 D36 -0.01298 0.00001 -0.00080 0.00032 -0.00048 -0.01347 D37 0.16348 -0.00003 0.00039 -0.00006 0.00033 0.16381 D38 2.47302 0.00000 0.00023 0.00017 0.00040 2.47342 D39 -1.91192 0.00001 0.00051 0.00017 0.00068 -1.91124 D40 -3.01107 -0.00003 0.00056 -0.00004 0.00053 -3.01054 D41 -0.70152 0.00000 0.00040 0.00019 0.00059 -0.70093 D42 1.19672 0.00001 0.00068 0.00020 0.00088 1.19759 D43 -0.16075 0.00002 0.00047 -0.00002 0.00044 -0.16030 D44 3.01683 0.00001 0.00004 0.00009 0.00013 3.01697 D45 -2.46903 0.00000 -0.00024 -0.00021 -0.00045 -2.46947 D46 0.70855 -0.00001 -0.00067 -0.00009 -0.00076 0.70780 D47 1.91280 0.00002 0.00018 -0.00017 0.00001 1.91281 D48 -1.19281 0.00001 -0.00024 -0.00005 -0.00030 -1.19310 D49 0.43040 0.00001 -0.00840 -0.00267 -0.01107 0.41933 D50 -2.75683 -0.00002 -0.00872 -0.00240 -0.01112 -2.76795 D51 2.77270 0.00004 -0.00809 -0.00252 -0.01061 2.76210 D52 -0.41452 0.00002 -0.00841 -0.00225 -0.01066 -0.42518 D53 -1.53757 -0.00002 -0.00842 -0.00267 -0.01109 -1.54866 D54 1.55839 -0.00004 -0.00873 -0.00240 -0.01114 1.54725 D55 0.08981 -0.00002 0.00066 -0.00010 0.00055 0.09037 D56 -3.09520 -0.00001 -0.00038 -0.00014 -0.00051 -3.09571 D57 -3.08933 -0.00001 0.00110 -0.00023 0.00087 -3.08846 D58 0.00884 0.00000 0.00006 -0.00026 -0.00019 0.00865 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.060127 0.001800 NO RMS Displacement 0.016549 0.001200 NO Predicted change in Energy=-1.195523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011586 -0.016380 -0.031151 2 6 0 0.001218 -0.069672 1.462413 3 6 0 1.233737 -0.034925 2.186717 4 6 0 1.255296 -0.118486 3.546097 5 6 0 -0.006493 -0.123696 4.315954 6 6 0 -1.255686 -0.251048 3.535826 7 6 0 -1.234794 -0.169691 2.177400 8 1 0 -2.164570 -0.222245 1.621899 9 1 0 -2.181921 -0.376067 4.087736 10 7 0 0.041197 -1.106457 5.551771 11 8 0 1.148310 -1.357558 5.979588 12 8 0 -1.037795 -1.467413 5.973799 13 1 0 -0.057854 0.851022 4.843550 14 1 0 2.185981 -0.151676 4.103941 15 1 0 2.164814 0.013065 1.630531 16 6 0 -0.750052 -1.203340 -0.670850 17 1 0 -1.821364 -1.175644 -0.448860 18 1 0 -0.634737 -1.140654 -1.756907 19 1 0 -0.348344 -2.166263 -0.341916 20 6 0 -0.584967 1.345406 -0.497806 21 1 0 -0.036853 2.195746 -0.081845 22 1 0 -0.510475 1.390893 -1.588520 23 1 0 -1.640553 1.437759 -0.223604 24 1 0 1.054363 -0.055640 -0.363769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494550 0.000000 3 C 2.532377 1.430010 0.000000 4 C 3.788660 2.432455 1.362117 0.000000 5 C 4.348467 2.854063 2.465706 1.478113 0.000000 6 C 3.792673 2.431408 2.839724 2.514500 1.478277 7 C 2.540603 1.431410 2.472225 2.841919 2.466628 8 H 2.740549 2.177005 3.450015 3.925403 3.453251 9 H 4.680392 3.428161 3.923898 3.489152 2.201877 10 N 5.688423 4.218929 3.727455 2.544179 1.579663 11 O 6.262578 4.835218 4.017776 2.732878 2.371426 12 O 6.266268 4.835889 4.642615 3.601611 2.370149 13 H 4.951759 3.504748 3.084133 2.085112 1.109537 14 H 4.673894 3.428934 2.143863 1.085572 2.202879 15 H 2.720009 2.171695 1.085610 2.124599 3.456121 16 C 1.548606 2.529905 3.669646 4.793848 5.156232 17 H 2.208637 2.863204 4.192987 5.152000 5.206131 18 H 2.158695 3.451878 4.501778 5.721793 6.189389 19 H 2.201845 2.788097 3.666001 4.677788 5.097518 20 C 1.558237 2.487673 3.524154 4.677895 5.066081 21 H 2.213236 2.741952 3.425882 4.493026 4.972059 22 H 2.162953 3.421005 4.396322 5.635643 6.116437 23 H 2.209325 2.794712 4.029887 5.001848 5.071083 24 H 1.095245 2.108140 2.556869 3.915530 4.798943 6 7 8 9 10 6 C 0.000000 7 C 1.361021 0.000000 8 H 2.118966 1.084355 0.000000 9 H 1.085424 2.142201 2.470691 0.000000 10 N 2.545125 3.727206 4.592508 2.760275 0.000000 11 O 3.602157 4.641858 5.590488 3.953842 1.213169 12 O 2.733263 4.016906 4.664664 2.461156 1.213516 13 H 2.087943 3.087945 3.996148 2.566840 2.084013 14 H 3.489657 3.926015 5.009273 4.373692 2.758245 15 H 3.924248 3.448159 4.335783 5.008331 4.597738 16 C 4.342655 3.068539 2.867073 5.037735 6.273474 17 H 4.129478 2.872846 2.305385 4.620608 6.283429 18 H 5.402777 4.096536 3.821020 6.094114 7.339947 19 H 4.419072 3.334523 3.306728 5.117481 6.000872 20 C 4.389614 3.142374 3.073406 5.151788 6.557521 21 H 4.534302 3.483467 3.643708 5.347985 6.530564 22 H 5.432332 4.140316 3.955381 6.175416 7.584514 23 H 4.139264 2.917765 2.536945 4.708577 6.531177 24 H 4.536667 3.422103 3.785785 5.512903 6.092973 11 12 13 14 15 11 O 0.000000 12 O 2.188871 0.000000 13 H 2.761022 2.759146 0.000000 14 H 2.459464 3.952248 2.566558 0.000000 15 H 4.671849 5.595756 3.995737 2.478980 0.000000 16 C 6.917795 6.656116 5.925214 5.703062 3.907997 17 H 7.083572 6.476855 5.935229 6.151042 4.650431 18 H 7.942270 7.748099 6.918498 6.579063 4.543489 19 H 6.546402 6.391555 6.006451 5.499728 3.867296 20 C 7.229584 7.070973 5.390023 5.576332 3.723741 21 H 7.125416 7.147827 5.105707 5.288874 3.541704 22 H 8.220816 8.101644 6.470538 6.484945 4.406572 23 H 7.353308 6.871036 5.340904 5.991353 4.466362 24 H 6.476263 6.821656 5.401411 4.609795 2.283649 16 17 18 19 20 16 C 0.000000 17 H 1.094421 0.000000 18 H 1.093959 1.766436 0.000000 19 H 1.093977 1.778356 1.770902 0.000000 20 C 2.559942 2.808338 2.787169 3.523082 0.000000 21 H 3.522693 3.832159 3.780855 4.380842 1.093860 22 H 2.762166 3.099092 2.540183 3.772753 1.094201 23 H 2.822839 2.629316 3.164000 3.830505 1.094521 24 H 2.160423 3.087305 2.443594 2.534323 2.160625 21 22 23 24 21 H 0.000000 22 H 1.772618 0.000000 23 H 1.779464 1.772644 0.000000 24 H 2.517732 2.457884 3.084227 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.745465 0.340556 0.256455 2 6 0 1.277386 0.246242 -0.007232 3 6 0 0.464508 1.421296 0.051105 4 6 0 -0.881327 1.358284 -0.149201 5 6 0 -1.519259 0.087982 -0.554408 6 6 0 -0.668373 -1.120238 -0.515660 7 6 0 0.672233 -1.016303 -0.305065 8 1 0 1.289210 -1.907864 -0.321937 9 1 0 -1.147349 -2.077748 -0.694271 10 7 0 -2.921884 -0.133957 0.137490 11 8 0 -3.489442 0.872614 0.506909 12 8 0 -3.306038 -1.284207 0.181882 13 1 0 -1.840052 0.218556 -1.608502 14 1 0 -1.517370 2.232456 -0.050521 15 1 0 0.932219 2.367425 0.305339 16 6 0 3.208473 -0.623062 1.376833 17 1 0 3.094655 -1.673728 1.092400 18 1 0 4.270841 -0.444212 1.566924 19 1 0 2.663143 -0.450978 2.309457 20 6 0 3.520708 0.069494 -1.067790 21 1 0 3.230115 0.764313 -1.861081 22 1 0 4.587995 0.205080 -0.868309 23 1 0 3.367057 -0.954676 -1.421972 24 1 0 2.967672 1.366321 0.569492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3587272 0.4656918 0.4353564 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3951891883 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.13D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.009238 -0.000446 0.000100 Ang= -1.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985141760 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 -0.000107031 -0.000119249 0.000007020 2 6 0.000100123 0.000082461 0.000021440 3 6 -0.000110138 -0.000064636 -0.000083679 4 6 -0.000398533 0.000048494 0.000244401 5 6 0.000405275 -0.000007242 -0.000478123 6 6 0.000223283 0.000172613 0.000076289 7 6 -0.000069170 -0.000092336 -0.000003629 8 1 0.000015049 -0.000029889 -0.000017080 9 1 -0.000010233 0.000021111 0.000006539 10 7 -0.000483179 -0.000157279 0.000103753 11 8 0.000232156 -0.000007658 0.000058747 12 8 0.000180370 -0.000016268 0.000033880 13 1 -0.000082946 0.000018771 0.000002686 14 1 0.000025066 0.000047754 0.000008596 15 1 0.000006336 -0.000045074 -0.000003659 16 6 0.000088123 0.000134128 0.000000856 17 1 -0.000016331 -0.000015777 -0.000001654 18 1 -0.000020987 -0.000004590 -0.000007585 19 1 -0.000002872 -0.000006227 0.000006276 20 6 0.000031060 -0.000022098 0.000016925 21 1 -0.000010192 0.000013509 0.000011213 22 1 -0.000008099 0.000012973 -0.000004361 23 1 -0.000007083 0.000026590 -0.000000266 24 1 0.000019954 0.000009919 0.000001415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483179 RMS 0.000128241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420233 RMS 0.000064692 Search for a local minimum. Step number 17 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -3.04D-06 DEPred=-1.20D-06 R= 2.54D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-02 DXNew= 1.0973D+00 2.0933D-01 Trust test= 2.54D+00 RLast= 6.98D-02 DXMaxT set to 6.52D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00037 0.00163 0.00234 0.00243 0.00647 Eigenvalues --- 0.01959 0.02107 0.02126 0.02137 0.02147 Eigenvalues --- 0.02324 0.02582 0.03890 0.04251 0.04534 Eigenvalues --- 0.04824 0.05113 0.05262 0.05294 0.05704 Eigenvalues --- 0.05749 0.07275 0.07557 0.11838 0.14757 Eigenvalues --- 0.15467 0.15988 0.16000 0.16006 0.16027 Eigenvalues --- 0.16038 0.16047 0.16098 0.16130 0.16216 Eigenvalues --- 0.18039 0.19117 0.20139 0.22126 0.23453 Eigenvalues --- 0.24953 0.27384 0.28195 0.29770 0.31180 Eigenvalues --- 0.33838 0.34055 0.34058 0.34066 0.34090 Eigenvalues --- 0.34189 0.34194 0.34929 0.35028 0.35110 Eigenvalues --- 0.35163 0.35260 0.39407 0.40813 0.42822 Eigenvalues --- 0.44637 0.45631 0.46771 0.56080 0.85237 Eigenvalues --- 1.19342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.31099988D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.57793 -1.84606 -0.42613 0.78464 -0.09037 Iteration 1 RMS(Cart)= 0.02712925 RMS(Int)= 0.00018969 Iteration 2 RMS(Cart)= 0.00030778 RMS(Int)= 0.00000689 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82429 -0.00003 0.00002 -0.00031 -0.00029 2.82400 R2 2.92644 -0.00010 -0.00260 -0.00070 -0.00330 2.92314 R3 2.94464 0.00001 0.00233 0.00069 0.00302 2.94766 R4 2.06971 0.00002 0.00012 0.00003 0.00015 2.06986 R5 2.70233 -0.00012 0.00010 0.00005 0.00015 2.70248 R6 2.70497 -0.00002 -0.00035 0.00007 -0.00028 2.70469 R7 2.57403 0.00004 -0.00002 -0.00011 -0.00013 2.57390 R8 2.05151 0.00000 0.00001 0.00001 0.00002 2.05153 R9 2.79323 -0.00042 -0.00064 -0.00001 -0.00065 2.79258 R10 2.05143 0.00002 -0.00001 0.00000 -0.00001 2.05142 R11 2.79354 -0.00015 -0.00077 0.00024 -0.00053 2.79301 R12 2.98513 0.00026 0.00084 -0.00023 0.00061 2.98574 R13 2.09672 0.00002 0.00015 -0.00004 0.00011 2.09684 R14 2.57196 0.00001 0.00024 -0.00008 0.00016 2.57212 R15 2.05115 0.00001 0.00004 0.00000 0.00004 2.05119 R16 2.04913 0.00000 -0.00004 0.00001 -0.00002 2.04911 R17 2.29256 0.00023 -0.00030 0.00019 -0.00010 2.29245 R18 2.29321 -0.00014 -0.00011 -0.00001 -0.00012 2.29310 R19 2.06816 0.00001 0.00005 0.00000 0.00005 2.06820 R20 2.06728 0.00000 -0.00005 -0.00002 -0.00007 2.06721 R21 2.06732 0.00001 0.00009 0.00001 0.00010 2.06742 R22 2.06710 0.00001 -0.00001 -0.00001 -0.00001 2.06708 R23 2.06774 0.00001 0.00005 0.00002 0.00007 2.06781 R24 2.06835 0.00001 -0.00001 -0.00002 -0.00003 2.06831 A1 1.96283 0.00006 0.00720 0.00154 0.00873 1.97156 A2 1.90475 -0.00005 -0.00706 -0.00150 -0.00857 1.89619 A3 1.88475 -0.00001 0.00006 -0.00023 -0.00023 1.88452 A4 1.93675 0.00001 0.00037 0.00000 0.00039 1.93715 A5 1.89161 -0.00001 0.00125 0.00057 0.00181 1.89342 A6 1.88061 0.00000 -0.00209 -0.00044 -0.00255 1.87806 A7 2.09361 0.00000 -0.00069 -0.00037 -0.00107 2.09254 A8 2.10325 0.00005 0.00075 0.00038 0.00112 2.10437 A9 2.08626 -0.00005 -0.00002 0.00002 0.00000 2.08626 A10 2.11488 0.00002 -0.00001 0.00006 0.00005 2.11493 A11 2.07235 -0.00001 -0.00005 -0.00001 -0.00006 2.07229 A12 2.09490 -0.00001 -0.00001 -0.00004 -0.00005 2.09484 A13 2.10191 0.00004 -0.00017 0.00004 -0.00012 2.10179 A14 2.12737 -0.00002 -0.00011 -0.00009 -0.00020 2.12718 A15 2.05342 -0.00001 0.00028 0.00005 0.00033 2.05375 A16 2.03399 0.00001 0.00028 -0.00006 0.00022 2.03420 A17 1.96480 -0.00005 0.00151 -0.00014 0.00137 1.96617 A18 1.85885 0.00004 -0.00027 0.00031 0.00004 1.85889 A19 1.96576 0.00006 -0.00064 -0.00013 -0.00077 1.96498 A20 1.86242 -0.00007 -0.00087 -0.00005 -0.00093 1.86149 A21 1.74765 0.00001 -0.00026 0.00016 -0.00010 1.74754 A22 2.10436 0.00006 0.00013 0.00009 0.00022 2.10457 A23 2.05182 -0.00003 -0.00019 -0.00007 -0.00026 2.05156 A24 2.12644 -0.00003 0.00007 -0.00001 0.00006 2.12650 A25 2.11294 -0.00007 -0.00023 -0.00008 -0.00030 2.11264 A26 2.08048 0.00001 0.00008 0.00005 0.00012 2.08060 A27 2.08892 0.00006 0.00012 0.00003 0.00014 2.08906 A28 2.01773 -0.00016 0.00029 0.00001 0.00030 2.01803 A29 2.01560 0.00021 -0.00069 0.00016 -0.00053 2.01507 A30 2.24876 -0.00005 0.00039 -0.00017 0.00022 2.24898 A31 1.95870 0.00002 0.00154 0.00008 0.00162 1.96033 A32 1.89055 0.00002 0.00079 0.00004 0.00083 1.89138 A33 1.94964 -0.00001 -0.00033 -0.00004 -0.00037 1.94928 A34 1.87875 -0.00002 -0.00130 -0.00024 -0.00155 1.87720 A35 1.89730 -0.00001 -0.00029 0.00013 -0.00015 1.89715 A36 1.88624 0.00000 -0.00053 0.00002 -0.00051 1.88573 A37 1.95374 0.00000 0.00056 0.00013 0.00069 1.95444 A38 1.88472 0.00001 -0.00079 -0.00019 -0.00098 1.88374 A39 1.94758 0.00003 -0.00133 -0.00008 -0.00141 1.94618 A40 1.88875 -0.00001 0.00032 -0.00002 0.00031 1.88906 A41 1.89906 -0.00002 0.00024 0.00006 0.00030 1.89936 A42 1.88796 -0.00002 0.00106 0.00010 0.00115 1.88911 D1 2.18429 0.00002 0.03546 0.01054 0.04601 2.23030 D2 -0.94578 0.00001 0.03140 0.00811 0.03952 -0.90626 D3 -1.94178 0.00004 0.03579 0.01051 0.04628 -1.89549 D4 1.21134 0.00002 0.03173 0.00808 0.03979 1.25113 D5 0.09796 0.00000 0.02951 0.00905 0.03856 0.13652 D6 -3.03211 -0.00001 0.02545 0.00662 0.03207 -3.00004 D7 1.14531 -0.00002 0.00065 -0.00037 0.00027 1.14558 D8 -3.06618 -0.00002 0.00048 -0.00061 -0.00013 -3.06631 D9 -0.99067 -0.00001 0.00013 -0.00058 -0.00045 -0.99112 D10 -0.99388 0.00000 0.00437 0.00047 0.00484 -0.98904 D11 1.07781 0.00000 0.00420 0.00024 0.00444 1.08225 D12 -3.12987 0.00001 0.00386 0.00026 0.00412 -3.12575 D13 -3.05555 0.00000 0.00594 0.00066 0.00660 -3.04894 D14 -0.98385 0.00000 0.00577 0.00042 0.00620 -0.97765 D15 1.09166 0.00001 0.00543 0.00045 0.00588 1.09754 D16 1.00295 -0.00003 -0.00090 -0.00191 -0.00280 1.00015 D17 3.08027 -0.00003 -0.00067 -0.00198 -0.00264 3.07763 D18 -1.13021 -0.00003 -0.00065 -0.00203 -0.00267 -1.13288 D19 -3.10774 0.00002 0.00354 -0.00101 0.00253 -3.10520 D20 -1.03042 0.00002 0.00377 -0.00108 0.00269 -1.02772 D21 1.04228 0.00002 0.00379 -0.00113 0.00267 1.04495 D22 -1.03941 0.00001 0.00400 -0.00059 0.00340 -1.03601 D23 1.03790 0.00001 0.00423 -0.00066 0.00357 1.04147 D24 3.11061 0.00001 0.00425 -0.00070 0.00354 3.11414 D25 -3.11026 -0.00006 -0.00164 -0.00238 -0.00401 -3.11428 D26 -0.01809 -0.00003 -0.00333 -0.00231 -0.00564 -0.02374 D27 0.01992 -0.00004 0.00239 0.00003 0.00242 0.02234 D28 3.11209 -0.00002 0.00070 0.00009 0.00079 3.11288 D29 3.11404 0.00004 0.00247 0.00224 0.00471 3.11876 D30 0.01673 0.00003 0.00332 0.00235 0.00567 0.02240 D31 -0.01608 0.00003 -0.00158 -0.00017 -0.00175 -0.01782 D32 -3.11339 0.00002 -0.00072 -0.00007 -0.00079 -3.11418 D33 -0.09770 0.00005 -0.00168 0.00034 -0.00134 -0.09903 D34 3.07807 0.00005 -0.00181 0.00006 -0.00175 3.07632 D35 3.09395 0.00002 0.00004 0.00028 0.00032 3.09426 D36 -0.01347 0.00002 -0.00009 -0.00001 -0.00010 -0.01356 D37 0.16381 -0.00004 0.00023 -0.00057 -0.00034 0.16347 D38 2.47342 0.00001 0.00114 -0.00098 0.00016 2.47358 D39 -1.91124 0.00002 0.00137 -0.00069 0.00068 -1.91056 D40 -3.01054 -0.00004 0.00035 -0.00030 0.00005 -3.01049 D41 -0.70093 0.00001 0.00126 -0.00071 0.00055 -0.70039 D42 1.19759 0.00002 0.00149 -0.00042 0.00107 1.19866 D43 -0.16030 0.00002 0.00053 0.00043 0.00096 -0.15934 D44 3.01697 0.00001 0.00021 0.00021 0.00043 3.01740 D45 -2.46947 0.00002 -0.00136 0.00084 -0.00052 -2.46999 D46 0.70780 0.00001 -0.00168 0.00063 -0.00105 0.70675 D47 1.91281 0.00002 -0.00028 0.00074 0.00046 1.91327 D48 -1.19310 0.00001 -0.00060 0.00053 -0.00007 -1.19317 D49 0.41933 0.00001 -0.01167 0.00081 -0.01086 0.40847 D50 -2.76795 0.00000 -0.01195 0.00083 -0.01112 -2.77907 D51 2.76210 0.00004 -0.01041 0.00045 -0.00995 2.75214 D52 -0.42518 0.00002 -0.01069 0.00047 -0.01022 -0.43540 D53 -1.54866 -0.00002 -0.01178 0.00043 -0.01136 -1.56002 D54 1.54725 -0.00003 -0.01207 0.00045 -0.01162 1.53563 D55 0.09037 -0.00002 0.00013 -0.00007 0.00006 0.09042 D56 -3.09571 -0.00001 -0.00074 -0.00017 -0.00091 -3.09662 D57 -3.08846 -0.00001 0.00045 0.00015 0.00060 -3.08785 D58 0.00865 0.00000 -0.00041 0.00005 -0.00036 0.00829 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.100671 0.001800 NO RMS Displacement 0.027140 0.001200 NO Predicted change in Energy=-2.053383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010105 -0.032869 -0.031940 2 6 0 -0.002116 -0.083805 1.461538 3 6 0 1.228697 -0.020366 2.186956 4 6 0 1.250457 -0.096323 3.546713 5 6 0 -0.011582 -0.121256 4.315109 6 6 0 -1.257241 -0.275778 3.534765 7 6 0 -1.236760 -0.201997 2.175815 8 1 0 -2.164809 -0.275518 1.619827 9 1 0 -2.181410 -0.414878 4.086805 10 7 0 0.051287 -1.095913 5.557063 11 8 0 1.162534 -1.333855 5.981513 12 8 0 -1.022471 -1.463980 5.986065 13 1 0 -0.082301 0.855413 4.836955 14 1 0 2.181152 -0.109373 4.105361 15 1 0 2.159313 0.041946 1.631397 16 6 0 -0.775414 -1.196188 -0.681878 17 1 0 -1.847233 -1.145509 -0.466362 18 1 0 -0.653577 -1.130566 -1.767013 19 1 0 -0.397964 -2.170222 -0.356778 20 6 0 -0.555680 1.347191 -0.488454 21 1 0 0.011616 2.182003 -0.066817 22 1 0 -0.480361 1.398109 -1.578907 23 1 0 -1.608665 1.460436 -0.212166 24 1 0 1.052472 -0.089666 -0.363570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494396 0.000000 3 C 2.531526 1.430090 0.000000 4 C 3.788042 2.432499 1.362051 0.000000 5 C 4.348002 2.853833 2.465260 1.477767 0.000000 6 C 3.792961 2.431144 2.839315 2.514139 1.477999 7 C 2.541153 1.431261 2.472163 2.841968 2.466609 8 H 2.741800 2.176937 3.450018 3.925436 3.453220 9 H 4.681104 3.427968 3.923505 3.488680 2.201475 10 N 5.689351 4.219068 3.728366 2.545328 1.579986 11 O 6.259575 4.832102 4.016004 2.732666 2.371886 12 O 6.271418 4.839148 4.645967 3.603765 2.369999 13 H 4.950123 3.504568 3.083536 2.084891 1.109597 14 H 4.672960 3.428864 2.143681 1.085564 2.202775 15 H 2.718710 2.171737 1.085622 2.124518 3.455681 16 C 1.546858 2.535669 3.691779 4.816103 5.168056 17 H 2.208256 2.872015 4.215138 5.176992 5.223139 18 H 2.157751 3.455958 4.517673 5.738527 6.198635 19 H 2.200072 2.795730 3.706547 4.717584 5.116062 20 C 1.559835 2.481260 3.494572 4.650639 5.052386 21 H 2.215147 2.733120 3.378048 4.447820 4.950436 22 H 2.163645 3.416005 4.372034 5.612579 6.104724 23 H 2.209719 2.786928 3.999898 4.972650 5.054567 24 H 1.095323 2.107892 2.557546 3.915298 4.798255 6 7 8 9 10 6 C 0.000000 7 C 1.361105 0.000000 8 H 2.119119 1.084345 0.000000 9 H 1.085443 2.142327 2.470967 0.000000 10 N 2.544515 3.727062 4.591945 2.758696 0.000000 11 O 3.600197 4.639079 5.587092 3.951759 1.213113 12 O 2.734194 4.019518 4.667056 2.459867 1.213455 13 H 2.087049 3.087484 3.995717 2.565662 2.084244 14 H 3.489386 3.926048 5.009277 4.373285 2.759895 15 H 3.923850 3.448074 4.335776 5.007953 4.598842 16 C 4.342740 3.060664 2.841813 5.032655 6.294273 17 H 4.136851 2.871235 2.282526 4.623508 6.315733 18 H 5.404065 4.092460 3.805997 6.092099 7.357997 19 H 4.412639 3.315346 3.258622 5.099740 6.027394 20 C 4.394599 3.156292 3.109233 5.165354 6.548698 21 H 4.541153 3.503040 3.690664 5.367097 6.509557 22 H 5.436458 4.150953 3.983753 6.187146 7.577919 23 H 4.144566 2.933334 2.584382 4.725039 6.524903 24 H 4.535022 3.420771 3.784086 5.510862 6.088415 11 12 13 14 15 11 O 0.000000 12 O 2.188881 0.000000 13 H 2.766319 2.753899 0.000000 14 H 2.461074 3.954138 2.566956 0.000000 15 H 4.670108 5.599527 3.995267 2.478683 0.000000 16 C 6.940848 6.677890 5.928489 5.730629 3.936603 17 H 7.118235 6.512716 5.936652 6.180786 4.675795 18 H 7.961108 7.769006 6.919744 6.600250 4.564682 19 H 6.580927 6.412523 6.019051 5.550642 3.922524 20 C 7.211154 7.073894 5.368977 5.542108 3.683561 21 H 7.090004 7.141422 5.080909 5.231095 3.475108 22 H 8.205040 8.106432 6.451066 6.455002 4.371854 23 H 7.338205 6.878510 5.309374 5.955506 4.428148 24 H 6.466854 6.819970 5.406139 4.609300 2.285238 16 17 18 19 20 16 C 0.000000 17 H 1.094446 0.000000 18 H 1.093923 1.765426 0.000000 19 H 1.094029 1.778322 1.770588 0.000000 20 C 2.560171 2.807517 2.789906 3.523409 0.000000 21 H 3.522767 3.832400 3.782362 4.381061 1.093852 22 H 2.760814 3.094525 2.541571 3.772714 1.094236 23 H 2.823578 2.629159 3.169075 3.829933 1.094503 24 H 2.160296 3.087663 2.442075 2.536242 2.160164 21 22 23 24 21 H 0.000000 22 H 1.772836 0.000000 23 H 1.779633 1.773396 0.000000 24 H 2.516331 2.457660 3.083405 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.744557 0.329471 0.275377 2 6 0 1.276572 0.240007 0.010355 3 6 0 0.466476 1.416377 0.081453 4 6 0 -0.878767 1.359593 -0.124168 5 6 0 -1.518102 0.097090 -0.549764 6 6 0 -0.670413 -1.113427 -0.526237 7 6 0 0.669732 -1.016277 -0.309025 8 1 0 1.284442 -1.909132 -0.336334 9 1 0 -1.151333 -2.066871 -0.720776 10 7 0 -2.924151 -0.133363 0.133080 11 8 0 -3.486863 0.866973 0.525925 12 8 0 -3.314916 -1.282087 0.147536 13 1 0 -1.834445 0.243390 -1.603201 14 1 0 -1.512900 2.233833 -0.014489 15 1 0 0.935534 2.357540 0.351217 16 6 0 3.229206 -0.686314 1.336540 17 1 0 3.127074 -1.721956 0.997680 18 1 0 4.290891 -0.504898 1.527802 19 1 0 2.690198 -0.571751 2.281657 20 6 0 3.507096 0.136940 -1.071676 21 1 0 3.202718 0.871321 -1.823043 22 1 0 4.575447 0.269937 -0.875995 23 1 0 3.355828 -0.867884 -1.478347 24 1 0 2.961692 1.340158 0.637449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3633811 0.4656842 0.4346222 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3781013873 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.13D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.014801 -0.000757 0.000032 Ang= -1.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985147899 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.000067505 0.000009259 0.000046737 2 6 0.000041171 0.000109615 -0.000047789 3 6 -0.000060032 -0.000102207 -0.000040847 4 6 -0.000244680 0.000005202 0.000153214 5 6 0.000297856 0.000035498 -0.000274094 6 6 0.000085845 0.000129442 -0.000018542 7 6 -0.000088799 -0.000109415 0.000044578 8 1 0.000010964 -0.000037506 0.000002295 9 1 -0.000012187 0.000032000 -0.000001638 10 7 -0.000414061 -0.000015277 -0.000011402 11 8 0.000267694 -0.000037853 0.000082364 12 8 0.000125697 -0.000068973 0.000059035 13 1 -0.000049872 -0.000006468 0.000016298 14 1 0.000021717 0.000055246 0.000010748 15 1 0.000014699 -0.000050181 -0.000004274 16 6 0.000051940 0.000022895 -0.000011943 17 1 0.000009050 0.000028480 0.000006667 18 1 -0.000018048 -0.000003610 -0.000007427 19 1 -0.000008172 -0.000004588 -0.000001721 20 6 0.000035414 -0.000086218 0.000024687 21 1 -0.000008256 0.000018898 0.000001492 22 1 -0.000006684 0.000013667 -0.000007064 23 1 -0.000003600 0.000055479 -0.000032348 24 1 0.000019849 0.000006616 0.000010976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414061 RMS 0.000094313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279460 RMS 0.000057408 Search for a local minimum. Step number 18 out of a maximum of 134 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 9 10 11 12 13 14 15 16 17 18 DE= -6.14D-06 DEPred=-2.05D-06 R= 2.99D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.0973D+00 3.1760D-01 Trust test= 2.99D+00 RLast= 1.06D-01 DXMaxT set to 6.52D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00010 0.00173 0.00237 0.00241 0.00684 Eigenvalues --- 0.01981 0.02108 0.02126 0.02137 0.02149 Eigenvalues --- 0.02308 0.02628 0.03960 0.04259 0.04531 Eigenvalues --- 0.04900 0.05194 0.05245 0.05341 0.05725 Eigenvalues --- 0.05764 0.07180 0.07418 0.12583 0.14833 Eigenvalues --- 0.15477 0.15990 0.15999 0.16007 0.16017 Eigenvalues --- 0.16029 0.16068 0.16120 0.16129 0.16612 Eigenvalues --- 0.18201 0.19599 0.20313 0.22236 0.23443 Eigenvalues --- 0.26310 0.27734 0.28001 0.29519 0.31008 Eigenvalues --- 0.33822 0.34032 0.34056 0.34064 0.34088 Eigenvalues --- 0.34186 0.34195 0.34610 0.35024 0.35109 Eigenvalues --- 0.35175 0.35263 0.38431 0.40235 0.42933 Eigenvalues --- 0.44431 0.45521 0.46776 0.51279 0.84172 Eigenvalues --- 1.19051 Eigenvalue 1 is 9.56D-05 Eigenvector: D3 D1 D4 D2 D5 1 -0.43593 -0.43258 -0.38153 -0.37818 -0.36556 D6 D54 D53 D50 D49 1 -0.31116 0.09611 0.09598 0.09259 0.09246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.49809802D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.11235 3.55263 -3.02896 -0.91415 1.27813 Iteration 1 RMS(Cart)= 0.02036028 RMS(Int)= 0.00010746 Iteration 2 RMS(Cart)= 0.00017261 RMS(Int)= 0.00001528 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82400 -0.00003 0.00033 -0.00049 -0.00016 2.82384 R2 2.92314 -0.00005 -0.00149 -0.00109 -0.00258 2.92056 R3 2.94766 0.00000 0.00116 0.00109 0.00225 2.94991 R4 2.06986 0.00002 0.00008 0.00004 0.00012 2.06998 R5 2.70248 -0.00005 -0.00003 0.00007 0.00005 2.70253 R6 2.70469 0.00005 -0.00039 0.00012 -0.00027 2.70442 R7 2.57390 0.00001 0.00013 -0.00016 -0.00004 2.57387 R8 2.05153 0.00001 -0.00001 0.00002 0.00001 2.05154 R9 2.79258 -0.00028 -0.00080 0.00001 -0.00079 2.79178 R10 2.05142 0.00002 0.00001 0.00000 0.00000 2.05142 R11 2.79301 -0.00001 -0.00106 0.00042 -0.00065 2.79236 R12 2.98574 0.00017 0.00134 -0.00041 0.00092 2.98666 R13 2.09684 0.00001 0.00017 -0.00005 0.00012 2.09695 R14 2.57212 0.00000 0.00030 -0.00013 0.00016 2.57228 R15 2.05119 0.00001 0.00004 0.00000 0.00004 2.05123 R16 2.04911 -0.00001 -0.00005 0.00003 -0.00002 2.04910 R17 2.29245 0.00028 -0.00045 0.00032 -0.00013 2.29232 R18 2.29310 -0.00007 -0.00017 0.00001 -0.00016 2.29293 R19 2.06820 -0.00001 0.00005 0.00001 0.00006 2.06826 R20 2.06721 0.00001 -0.00003 -0.00002 -0.00005 2.06716 R21 2.06742 0.00000 0.00007 0.00002 0.00008 2.06750 R22 2.06708 0.00001 0.00001 -0.00001 -0.00001 2.06708 R23 2.06781 0.00001 0.00003 0.00002 0.00005 2.06786 R24 2.06831 0.00000 0.00002 -0.00004 -0.00002 2.06829 A1 1.97156 0.00002 0.00430 0.00239 0.00668 1.97824 A2 1.89619 0.00003 -0.00418 -0.00245 -0.00665 1.88954 A3 1.88452 -0.00003 0.00026 -0.00031 -0.00017 1.88435 A4 1.93715 -0.00002 0.00030 0.00000 0.00037 1.93752 A5 1.89342 0.00001 0.00047 0.00089 0.00133 1.89475 A6 1.87806 -0.00002 -0.00126 -0.00065 -0.00194 1.87612 A7 2.09254 -0.00010 -0.00020 -0.00051 -0.00072 2.09181 A8 2.10437 0.00014 0.00026 0.00050 0.00075 2.10513 A9 2.08626 -0.00004 -0.00004 0.00003 -0.00002 2.08624 A10 2.11493 0.00004 -0.00007 0.00008 0.00002 2.11495 A11 2.07229 -0.00001 -0.00001 -0.00002 -0.00003 2.07225 A12 2.09484 -0.00003 0.00003 -0.00006 -0.00004 2.09480 A13 2.10179 0.00002 -0.00020 0.00008 -0.00012 2.10168 A14 2.12718 -0.00001 -0.00003 -0.00015 -0.00018 2.12700 A15 2.05375 -0.00001 0.00022 0.00008 0.00030 2.05405 A16 2.03420 0.00000 0.00037 -0.00011 0.00026 2.03447 A17 1.96617 -0.00012 0.00134 -0.00017 0.00117 1.96734 A18 1.85889 0.00005 -0.00037 0.00045 0.00008 1.85896 A19 1.96498 0.00012 -0.00041 -0.00020 -0.00062 1.96437 A20 1.86149 -0.00006 -0.00075 -0.00011 -0.00086 1.86062 A21 1.74754 0.00000 -0.00048 0.00026 -0.00023 1.74732 A22 2.10457 0.00004 0.00004 0.00014 0.00017 2.10475 A23 2.05156 -0.00001 -0.00005 -0.00013 -0.00018 2.05138 A24 2.12650 -0.00003 0.00001 0.00000 0.00002 2.12651 A25 2.11264 -0.00006 -0.00017 -0.00010 -0.00027 2.11237 A26 2.08060 0.00003 0.00004 0.00004 0.00008 2.08068 A27 2.08906 0.00003 0.00011 0.00006 0.00017 2.08923 A28 2.01803 -0.00014 0.00001 0.00006 0.00007 2.01810 A29 2.01507 0.00023 -0.00064 0.00025 -0.00039 2.01468 A30 2.24898 -0.00008 0.00061 -0.00031 0.00030 2.24928 A31 1.96033 -0.00005 0.00118 0.00019 0.00136 1.96169 A32 1.89138 0.00002 0.00063 0.00005 0.00068 1.89205 A33 1.94928 0.00002 -0.00023 -0.00010 -0.00032 1.94895 A34 1.87720 0.00000 -0.00083 -0.00037 -0.00120 1.87600 A35 1.89715 0.00001 -0.00039 0.00019 -0.00020 1.89694 A36 1.88573 -0.00001 -0.00044 0.00003 -0.00041 1.88532 A37 1.95444 0.00000 0.00033 0.00019 0.00052 1.95495 A38 1.88374 0.00000 -0.00040 -0.00028 -0.00068 1.88306 A39 1.94618 0.00009 -0.00095 -0.00021 -0.00116 1.94502 A40 1.88906 -0.00001 0.00026 0.00000 0.00026 1.88932 A41 1.89936 -0.00004 0.00008 0.00012 0.00020 1.89956 A42 1.88911 -0.00004 0.00073 0.00018 0.00091 1.89002 D1 2.23030 0.00001 0.01854 0.01600 0.03458 2.26488 D2 -0.90626 0.00002 0.01722 0.01227 0.02952 -0.87674 D3 -1.89549 0.00002 0.01892 0.01585 0.03474 -1.86075 D4 1.25113 0.00003 0.01760 0.01212 0.02968 1.28081 D5 0.13652 0.00001 0.01525 0.01362 0.02886 0.16538 D6 -3.00004 0.00001 0.01392 0.00989 0.02381 -2.97624 D7 1.14558 0.00002 0.00084 -0.00109 -0.00026 1.14532 D8 -3.06631 0.00001 0.00093 -0.00141 -0.00049 -3.06680 D9 -0.99112 0.00003 0.00065 -0.00141 -0.00076 -0.99188 D10 -0.98904 -0.00002 0.00295 0.00037 0.00332 -0.98573 D11 1.08225 -0.00003 0.00304 0.00006 0.00309 1.08534 D12 -3.12575 -0.00001 0.00277 0.00006 0.00282 -3.12293 D13 -3.04894 0.00000 0.00402 0.00062 0.00465 -3.04429 D14 -0.97765 -0.00001 0.00411 0.00030 0.00443 -0.97322 D15 1.09754 0.00001 0.00384 0.00031 0.00416 1.10170 D16 1.00015 -0.00002 0.00092 -0.00287 -0.00193 0.99822 D17 3.07763 -0.00003 0.00119 -0.00294 -0.00173 3.07590 D18 -1.13288 -0.00003 0.00127 -0.00301 -0.00172 -1.13461 D19 -3.10520 0.00002 0.00367 -0.00156 0.00211 -3.10309 D20 -1.02772 0.00000 0.00394 -0.00163 0.00231 -1.02541 D21 1.04495 0.00001 0.00402 -0.00170 0.00232 1.04727 D22 -1.03601 0.00001 0.00365 -0.00088 0.00275 -1.03325 D23 1.04147 0.00000 0.00391 -0.00094 0.00295 1.04442 D24 3.11414 0.00000 0.00400 -0.00102 0.00296 3.11710 D25 -3.11428 -0.00005 0.00048 -0.00372 -0.00323 -3.11751 D26 -0.02374 -0.00002 -0.00081 -0.00363 -0.00443 -0.02816 D27 0.02234 -0.00006 0.00180 -0.00003 0.00177 0.02411 D28 3.11288 -0.00003 0.00051 0.00006 0.00057 3.11345 D29 3.11876 0.00002 0.00027 0.00355 0.00383 3.12259 D30 0.02240 0.00002 0.00074 0.00365 0.00440 0.02679 D31 -0.01782 0.00003 -0.00104 -0.00017 -0.00121 -0.01903 D32 -3.11418 0.00003 -0.00057 -0.00007 -0.00064 -3.11482 D33 -0.09903 0.00006 -0.00155 0.00056 -0.00099 -0.10002 D34 3.07632 0.00006 -0.00141 0.00013 -0.00127 3.07505 D35 3.09426 0.00002 -0.00024 0.00046 0.00022 3.09449 D36 -0.01356 0.00002 -0.00010 0.00004 -0.00006 -0.01363 D37 0.16347 -0.00003 0.00061 -0.00089 -0.00028 0.16319 D38 2.47358 0.00002 0.00178 -0.00149 0.00029 2.47387 D39 -1.91056 0.00000 0.00161 -0.00101 0.00060 -1.90996 D40 -3.01049 -0.00004 0.00047 -0.00049 -0.00002 -3.01051 D41 -0.70039 0.00002 0.00164 -0.00108 0.00056 -0.69983 D42 1.19866 0.00000 0.00147 -0.00061 0.00086 1.19953 D43 -0.15934 0.00000 0.00011 0.00069 0.00080 -0.15854 D44 3.01740 0.00000 0.00001 0.00037 0.00039 3.01778 D45 -2.46999 0.00005 -0.00186 0.00127 -0.00059 -2.47058 D46 0.70675 0.00004 -0.00196 0.00095 -0.00100 0.70575 D47 1.91327 0.00002 -0.00069 0.00112 0.00043 1.91370 D48 -1.19317 0.00002 -0.00078 0.00080 0.00001 -1.19316 D49 0.40847 0.00000 -0.01012 0.00102 -0.00910 0.39937 D50 -2.77907 0.00002 -0.01042 0.00103 -0.00939 -2.78846 D51 2.75214 0.00001 -0.00866 0.00050 -0.00816 2.74398 D52 -0.43540 0.00002 -0.00896 0.00051 -0.00846 -0.44385 D53 -1.56002 -0.00001 -0.00993 0.00043 -0.00950 -1.56951 D54 1.53563 0.00000 -0.01023 0.00044 -0.00979 1.52584 D55 0.09042 -0.00001 0.00009 -0.00018 -0.00009 0.09033 D56 -3.09662 -0.00001 -0.00038 -0.00028 -0.00066 -3.09728 D57 -3.08785 0.00000 0.00019 0.00015 0.00034 -3.08751 D58 0.00829 0.00000 -0.00028 0.00005 -0.00023 0.00806 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.075833 0.001800 NO RMS Displacement 0.020365 0.001200 NO Predicted change in Energy=-2.589663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008806 -0.045320 -0.032639 2 6 0 -0.004555 -0.094667 1.460798 3 6 0 1.224597 -0.009684 2.186879 4 6 0 1.246439 -0.079812 3.546929 5 6 0 -0.015411 -0.119462 4.314211 6 6 0 -1.258055 -0.294319 3.534001 7 6 0 -1.237901 -0.226432 2.174653 8 1 0 -2.164417 -0.315647 1.618421 9 1 0 -2.180483 -0.443823 4.086274 10 7 0 0.058594 -1.087648 5.561223 11 8 0 1.172892 -1.316291 5.982570 12 8 0 -1.011247 -1.459907 5.996110 13 1 0 -0.100761 0.858485 4.831588 14 1 0 2.176927 -0.077682 4.106070 15 1 0 2.154681 0.063323 1.631717 16 6 0 -0.794097 -1.190397 -0.690437 17 1 0 -1.865919 -1.122908 -0.479428 18 1 0 -0.667652 -1.122293 -1.774864 19 1 0 -0.434657 -2.172402 -0.368776 20 6 0 -0.533732 1.348055 -0.480921 21 1 0 0.047809 2.170796 -0.054993 22 1 0 -0.458073 1.403377 -1.571162 23 1 0 -1.584380 1.476749 -0.202549 24 1 0 1.050642 -0.115055 -0.363680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494312 0.000000 3 C 2.530944 1.430115 0.000000 4 C 3.787642 2.432520 1.362032 0.000000 5 C 4.347550 2.853541 2.464795 1.477349 0.000000 6 C 3.793133 2.430904 2.838893 2.513697 1.477655 7 C 2.541500 1.431117 2.472049 2.841934 2.466502 8 H 2.742622 2.176852 3.449953 3.925392 3.453114 9 H 4.681585 3.427783 3.923104 3.488150 2.201067 10 N 5.690362 4.219418 3.729312 2.546387 1.580475 11 O 6.257253 4.829614 4.014619 2.732515 2.372317 12 O 6.275937 4.842145 4.648913 3.605592 2.370078 13 H 4.948694 3.504280 3.082982 2.084634 1.109660 14 H 4.672335 3.428793 2.143561 1.085565 2.202593 15 H 2.717842 2.171744 1.085629 2.124483 3.455211 16 C 1.545494 2.540042 3.707850 4.832438 5.176848 17 H 2.208033 2.878616 4.230809 5.194841 5.235480 18 H 2.157039 3.459078 4.529229 5.750826 6.205475 19 H 2.198665 2.801662 3.736555 4.747395 5.130369 20 C 1.561024 2.476236 3.471646 4.629405 5.041383 21 H 2.216572 2.726295 3.341453 4.413139 4.933479 22 H 2.164197 3.412124 4.353273 5.594646 6.095293 23 H 2.209933 2.780632 3.976078 4.949243 5.040900 24 H 1.095388 2.107742 2.558655 3.915666 4.797828 6 7 8 9 10 6 C 0.000000 7 C 1.361191 0.000000 8 H 2.119291 1.084337 0.000000 9 H 1.085462 2.142431 2.471232 0.000000 10 N 2.544124 3.727123 4.591672 2.757435 0.000000 11 O 3.598530 4.636804 5.584328 3.949970 1.213042 12 O 2.735231 4.021986 4.669400 2.459068 1.213369 13 H 2.086149 3.086979 3.995211 2.564516 2.084514 14 H 3.489026 3.926010 5.009222 4.372811 2.761311 15 H 3.923437 3.447949 4.335713 5.007563 4.599927 16 C 4.343281 3.055312 2.823790 5.029553 6.310380 17 H 4.142906 2.870926 2.267540 4.626633 6.339909 18 H 5.405383 4.089797 3.795440 6.091134 7.372029 19 H 4.408724 3.301671 3.223129 5.087569 6.048543 20 C 4.397913 3.166534 3.135965 5.175121 6.541483 21 H 4.545652 3.517254 3.725139 5.380670 6.493031 22 H 5.439194 4.158790 4.005008 6.195596 7.572520 23 H 4.147888 2.944820 2.620126 4.736870 6.518939 24 H 4.533667 3.419499 3.782271 5.509115 6.085604 11 12 13 14 15 11 O 0.000000 12 O 2.188897 0.000000 13 H 2.770668 2.749553 0.000000 14 H 2.462416 3.955661 2.567226 0.000000 15 H 4.668744 5.602790 3.994806 2.478468 0.000000 16 C 6.958011 6.695499 5.930547 5.750791 3.957209 17 H 7.143471 6.540384 5.937052 6.201927 4.693538 18 H 7.975151 7.785890 6.920264 6.615757 4.579961 19 H 6.607324 6.430542 6.028395 5.588602 3.962967 20 C 7.196389 7.075634 5.352559 5.515513 3.652579 21 H 7.062419 7.135787 5.061907 5.186834 3.424228 22 H 8.192405 8.109747 6.435820 6.431775 4.345188 23 H 7.325252 6.883009 5.284497 5.926878 4.398054 24 H 6.460094 6.819600 5.409651 4.609619 2.287429 16 17 18 19 20 16 C 0.000000 17 H 1.094478 0.000000 18 H 1.093896 1.764653 0.000000 19 H 1.094074 1.778255 1.770339 0.000000 20 C 2.560357 2.807203 2.791925 3.523636 0.000000 21 H 3.522813 3.832883 3.783422 4.381165 1.093850 22 H 2.759755 3.091283 2.542524 3.772595 1.094262 23 H 2.824226 2.629476 3.172946 3.829595 1.094493 24 H 2.160137 3.087960 2.441005 2.537483 2.159786 21 22 23 24 21 H 0.000000 22 H 1.773025 0.000000 23 H 1.779751 1.773993 0.000000 24 H 2.515170 2.457614 3.082717 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.744072 0.320844 0.288548 2 6 0 1.276050 0.234781 0.023082 3 6 0 0.468183 1.412231 0.101783 4 6 0 -0.876642 1.359942 -0.107601 5 6 0 -1.517030 0.102902 -0.546137 6 6 0 -0.671986 -1.109191 -0.532063 7 6 0 0.667829 -1.017067 -0.310141 8 1 0 1.280754 -1.910920 -0.343834 9 1 0 -1.154476 -2.059703 -0.736904 10 7 0 -2.925977 -0.132646 0.130092 11 8 0 -3.484573 0.863283 0.539442 12 8 0 -3.322138 -1.279498 0.123059 13 1 0 -1.829991 0.259092 -1.599230 14 1 0 -1.509244 2.234420 0.008829 15 1 0 0.938324 2.349957 0.381475 16 6 0 3.245192 -0.729727 1.305274 17 1 0 3.151206 -1.752907 0.928243 18 1 0 4.306425 -0.546212 1.496887 19 1 0 2.711718 -0.656710 2.257677 20 6 0 3.496099 0.185577 -1.072685 21 1 0 3.181265 0.946778 -1.792380 22 1 0 4.565315 0.317012 -0.880559 23 1 0 3.345867 -0.803690 -1.516188 24 1 0 2.957757 1.319372 0.684977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3670207 0.4657023 0.4340491 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3718377743 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.13D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010282 -0.000590 0.000019 Ang= -1.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985154761 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 -0.000021625 0.000188586 0.000105098 2 6 -0.000063523 0.000117444 -0.000142819 3 6 0.000011665 -0.000141932 0.000022715 4 6 -0.000058839 -0.000034710 0.000017921 5 6 0.000173592 0.000076929 -0.000012806 6 6 -0.000075144 0.000065910 -0.000134809 7 6 -0.000109847 -0.000130650 0.000102388 8 1 0.000013926 -0.000048751 0.000030773 9 1 -0.000013677 0.000039725 -0.000006675 10 7 -0.000340500 0.000159126 -0.000164284 11 8 0.000309161 -0.000083153 0.000122729 12 8 0.000066992 -0.000121903 0.000080262 13 1 -0.000015806 -0.000032274 0.000033554 14 1 0.000015360 0.000062830 0.000007830 15 1 0.000025612 -0.000049775 -0.000008891 16 6 0.000024374 -0.000071272 -0.000013039 17 1 0.000028072 0.000067675 0.000011286 18 1 -0.000003891 -0.000005769 -0.000008495 19 1 -0.000021146 -0.000008668 -0.000005253 20 6 0.000047182 -0.000164217 0.000034669 21 1 -0.000007871 0.000023255 -0.000012477 22 1 -0.000010302 0.000019360 -0.000007903 23 1 -0.000008094 0.000097273 -0.000077339 24 1 0.000034330 -0.000025039 0.000025568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340500 RMS 0.000091558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342091 RMS 0.000072782 Search for a local minimum. Step number 19 out of a maximum of 134 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 9 10 11 12 13 14 15 16 17 18 19 DE= -6.86D-06 DEPred=-2.59D-06 R= 2.65D+00 TightC=F SS= 1.41D+00 RLast= 7.99D-02 DXNew= 1.0973D+00 2.3969D-01 Trust test= 2.65D+00 RLast= 7.99D-02 DXMaxT set to 6.52D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00003 0.00178 0.00231 0.00257 0.00604 Eigenvalues --- 0.01955 0.02022 0.02114 0.02138 0.02142 Eigenvalues --- 0.02154 0.02510 0.03938 0.04199 0.04612 Eigenvalues --- 0.04989 0.05174 0.05244 0.05574 0.05735 Eigenvalues --- 0.05796 0.07038 0.07297 0.12419 0.14782 Eigenvalues --- 0.15294 0.15971 0.15993 0.16002 0.16018 Eigenvalues --- 0.16040 0.16064 0.16069 0.16122 0.16995 Eigenvalues --- 0.18447 0.19880 0.20239 0.22125 0.23432 Eigenvalues --- 0.26755 0.27372 0.28899 0.30372 0.31149 Eigenvalues --- 0.33785 0.34054 0.34059 0.34067 0.34118 Eigenvalues --- 0.34191 0.34197 0.34908 0.35047 0.35156 Eigenvalues --- 0.35259 0.35404 0.36910 0.40714 0.42362 Eigenvalues --- 0.45461 0.46430 0.46796 0.54303 0.83110 Eigenvalues --- 1.15975 Eigenvalue 1 is 2.63D-05 Eigenvector: D3 D1 D4 D2 D5 1 -0.43383 -0.43078 -0.37635 -0.37330 -0.36335 D6 D54 D53 D50 D49 1 -0.30586 0.11089 0.10889 0.10633 0.10434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.42698472D-06. DidBck=T Rises=F RFO-DIIS coefs: -2.75472 6.79481 -2.12487 -2.96489 2.04967 Iteration 1 RMS(Cart)= 0.00850918 RMS(Int)= 0.00003514 Iteration 2 RMS(Cart)= 0.00003493 RMS(Int)= 0.00002315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82384 -0.00005 0.00001 -0.00017 -0.00016 2.82368 R2 2.92056 0.00000 -0.00003 -0.00057 -0.00060 2.91996 R3 2.94991 -0.00001 -0.00012 0.00063 0.00051 2.95042 R4 2.06998 0.00003 0.00004 -0.00008 -0.00004 2.06994 R5 2.70253 0.00003 -0.00011 0.00010 -0.00001 2.70252 R6 2.70442 0.00013 0.00028 0.00006 0.00034 2.70476 R7 2.57387 -0.00006 0.00003 -0.00006 -0.00003 2.57384 R8 2.05154 0.00002 0.00003 -0.00001 0.00002 2.05157 R9 2.79178 -0.00010 -0.00061 -0.00011 -0.00073 2.79105 R10 2.05142 0.00002 0.00006 -0.00001 0.00004 2.05146 R11 2.79236 0.00017 0.00016 0.00000 0.00016 2.79252 R12 2.98666 0.00006 -0.00005 0.00146 0.00141 2.98808 R13 2.09695 -0.00001 0.00014 -0.00023 -0.00009 2.09686 R14 2.57228 -0.00001 0.00000 -0.00003 -0.00003 2.57225 R15 2.05123 0.00000 0.00001 0.00001 0.00002 2.05124 R16 2.04910 -0.00002 -0.00004 0.00008 0.00004 2.04914 R17 2.29232 0.00034 0.00045 -0.00009 0.00036 2.29268 R18 2.29293 0.00001 -0.00008 -0.00015 -0.00023 2.29271 R19 2.06826 -0.00002 -0.00004 -0.00012 -0.00016 2.06810 R20 2.06716 0.00001 0.00001 -0.00004 -0.00002 2.06714 R21 2.06750 0.00000 0.00001 -0.00004 -0.00003 2.06747 R22 2.06708 0.00001 0.00004 0.00003 0.00006 2.06714 R23 2.06786 0.00001 0.00002 0.00004 0.00006 2.06792 R24 2.06829 0.00000 -0.00001 -0.00007 -0.00008 2.06821 A1 1.97824 -0.00004 0.00028 0.00169 0.00196 1.98020 A2 1.88954 0.00015 0.00046 -0.00176 -0.00132 1.88821 A3 1.88435 -0.00006 -0.00015 0.00003 -0.00030 1.88405 A4 1.93752 -0.00006 0.00006 -0.00023 -0.00008 1.93744 A5 1.89475 0.00004 -0.00005 0.00114 0.00106 1.89581 A6 1.87612 -0.00003 -0.00045 -0.00100 -0.00150 1.87462 A7 2.09181 -0.00026 -0.00037 -0.00028 -0.00068 2.09114 A8 2.10513 0.00028 0.00061 0.00028 0.00086 2.10598 A9 2.08624 -0.00003 -0.00016 0.00000 -0.00018 2.08607 A10 2.11495 0.00006 0.00023 0.00003 0.00028 2.11523 A11 2.07225 -0.00002 -0.00005 0.00001 -0.00004 2.07221 A12 2.09480 -0.00004 -0.00013 -0.00005 -0.00019 2.09461 A13 2.10168 0.00001 0.00006 0.00004 0.00010 2.10178 A14 2.12700 -0.00001 0.00000 -0.00016 -0.00016 2.12684 A15 2.05405 0.00000 -0.00006 0.00013 0.00007 2.05412 A16 2.03447 -0.00001 -0.00004 0.00006 0.00001 2.03448 A17 1.96734 -0.00018 -0.00064 -0.00054 -0.00118 1.96616 A18 1.85896 0.00006 0.00039 0.00087 0.00126 1.86022 A19 1.96437 0.00017 0.00087 -0.00051 0.00035 1.96472 A20 1.86062 -0.00004 -0.00063 0.00074 0.00011 1.86073 A21 1.74732 0.00000 0.00003 -0.00046 -0.00044 1.74688 A22 2.10475 0.00002 0.00016 0.00014 0.00030 2.10505 A23 2.05138 0.00000 -0.00011 0.00007 -0.00004 2.05134 A24 2.12651 -0.00002 -0.00006 -0.00019 -0.00025 2.12626 A25 2.11237 -0.00005 -0.00018 -0.00009 -0.00026 2.11211 A26 2.08068 0.00005 0.00006 0.00015 0.00020 2.08088 A27 2.08923 0.00000 0.00015 -0.00006 0.00008 2.08931 A28 2.01810 -0.00009 -0.00083 0.00005 -0.00079 2.01732 A29 2.01468 0.00022 0.00089 -0.00005 0.00085 2.01552 A30 2.24928 -0.00013 -0.00004 -0.00001 -0.00005 2.24923 A31 1.96169 -0.00010 -0.00030 -0.00070 -0.00100 1.96069 A32 1.89205 0.00002 0.00014 0.00020 0.00034 1.89239 A33 1.94895 0.00005 0.00016 0.00017 0.00033 1.94928 A34 1.87600 0.00002 -0.00009 -0.00032 -0.00041 1.87559 A35 1.89694 0.00003 0.00007 0.00050 0.00057 1.89752 A36 1.88532 -0.00001 0.00004 0.00014 0.00018 1.88550 A37 1.95495 0.00001 0.00006 0.00022 0.00029 1.95524 A38 1.88306 -0.00001 -0.00002 -0.00043 -0.00046 1.88260 A39 1.94502 0.00017 0.00052 0.00005 0.00057 1.94559 A40 1.88932 -0.00002 -0.00017 -0.00006 -0.00023 1.88909 A41 1.89956 -0.00007 -0.00017 0.00003 -0.00014 1.89942 A42 1.89002 -0.00008 -0.00025 0.00019 -0.00006 1.88996 D1 2.26488 0.00001 0.00241 0.00940 0.01185 2.27673 D2 -0.87674 0.00005 0.00243 0.00788 0.01036 -0.86639 D3 -1.86075 0.00002 0.00320 0.00896 0.01211 -1.84865 D4 1.28081 0.00005 0.00322 0.00744 0.01061 1.29143 D5 0.16538 0.00002 0.00261 0.00688 0.00950 0.17488 D6 -2.97624 0.00006 0.00264 0.00536 0.00800 -2.96823 D7 1.14532 0.00008 0.00066 -0.00458 -0.00393 1.14139 D8 -3.06680 0.00006 0.00044 -0.00526 -0.00483 -3.07163 D9 -0.99188 0.00008 0.00067 -0.00485 -0.00419 -0.99607 D10 -0.98573 -0.00004 -0.00021 -0.00333 -0.00356 -0.98929 D11 1.08534 -0.00006 -0.00043 -0.00401 -0.00445 1.08089 D12 -3.12293 -0.00004 -0.00020 -0.00360 -0.00381 -3.12674 D13 -3.04429 0.00000 0.00033 -0.00267 -0.00233 -3.04662 D14 -0.97322 -0.00002 0.00011 -0.00336 -0.00322 -0.97644 D15 1.10170 0.00000 0.00034 -0.00295 -0.00258 1.09911 D16 0.99822 0.00000 -0.00158 -0.00203 -0.00359 0.99463 D17 3.07590 -0.00002 -0.00177 -0.00225 -0.00400 3.07190 D18 -1.13461 -0.00003 -0.00178 -0.00227 -0.00402 -1.13863 D19 -3.10309 0.00002 -0.00081 -0.00129 -0.00209 -3.10518 D20 -1.02541 -0.00001 -0.00100 -0.00151 -0.00251 -1.02792 D21 1.04727 -0.00001 -0.00101 -0.00152 -0.00253 1.04474 D22 -1.03325 0.00002 -0.00110 -0.00064 -0.00177 -1.03503 D23 1.04442 -0.00001 -0.00129 -0.00086 -0.00218 1.04224 D24 3.11710 -0.00001 -0.00130 -0.00087 -0.00221 3.11490 D25 -3.11751 -0.00004 -0.00306 -0.00122 -0.00426 -3.12177 D26 -0.02816 0.00000 -0.00172 -0.00151 -0.00321 -0.03138 D27 0.02411 -0.00008 -0.00306 0.00028 -0.00278 0.02133 D28 3.11345 -0.00003 -0.00172 -0.00001 -0.00173 3.11172 D29 3.12259 0.00000 0.00214 0.00128 0.00344 3.12602 D30 0.02679 0.00002 0.00153 0.00141 0.00295 0.02974 D31 -0.01903 0.00004 0.00218 -0.00023 0.00195 -0.01708 D32 -3.11482 0.00006 0.00157 -0.00010 0.00146 -3.11336 D33 -0.10002 0.00006 0.00226 0.00047 0.00274 -0.09728 D34 3.07505 0.00007 0.00227 -0.00007 0.00220 3.07725 D35 3.09449 0.00002 0.00090 0.00077 0.00167 3.09616 D36 -0.01363 0.00003 0.00091 0.00022 0.00113 -0.01249 D37 0.16319 -0.00003 -0.00062 -0.00122 -0.00185 0.16134 D38 2.47387 0.00003 -0.00003 -0.00252 -0.00255 2.47132 D39 -1.90996 -0.00002 -0.00008 -0.00284 -0.00292 -1.91288 D40 -3.01051 -0.00003 -0.00064 -0.00070 -0.00134 -3.01185 D41 -0.69983 0.00003 -0.00004 -0.00200 -0.00204 -0.70187 D42 1.19953 -0.00002 -0.00009 -0.00232 -0.00241 1.19712 D43 -0.15854 -0.00002 -0.00025 0.00126 0.00101 -0.15753 D44 3.01778 -0.00002 0.00002 0.00075 0.00077 3.01856 D45 -2.47058 0.00008 -0.00016 0.00257 0.00241 -2.46816 D46 0.70575 0.00008 0.00011 0.00206 0.00217 0.70792 D47 1.91370 0.00003 -0.00024 0.00295 0.00271 1.91641 D48 -1.19316 0.00002 0.00002 0.00244 0.00247 -1.19069 D49 0.39937 0.00000 0.00592 0.00270 0.00862 0.40799 D50 -2.78846 0.00004 0.00628 0.00251 0.00879 -2.77967 D51 2.74398 -0.00002 0.00608 0.00174 0.00782 2.75180 D52 -0.44385 0.00002 0.00644 0.00155 0.00799 -0.43586 D53 -1.56951 0.00000 0.00569 0.00215 0.00784 -1.56167 D54 1.52584 0.00004 0.00605 0.00196 0.00802 1.53385 D55 0.09033 0.00000 -0.00057 -0.00057 -0.00113 0.08920 D56 -3.09728 -0.00001 0.00005 -0.00069 -0.00064 -3.09792 D57 -3.08751 0.00001 -0.00085 -0.00003 -0.00088 -3.08839 D58 0.00806 -0.00001 -0.00023 -0.00016 -0.00039 0.00767 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.031891 0.001800 NO RMS Displacement 0.008512 0.001200 NO Predicted change in Energy=-1.868455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008056 -0.049942 -0.032689 2 6 0 -0.006267 -0.099562 1.460646 3 6 0 1.222350 -0.008531 2.186895 4 6 0 1.244227 -0.073685 3.547175 5 6 0 -0.017173 -0.117598 4.314221 6 6 0 -1.258999 -0.299726 3.534218 7 6 0 -1.239235 -0.235689 2.174695 8 1 0 -2.165322 -0.330876 1.618695 9 1 0 -2.180877 -0.451631 4.086769 10 7 0 0.062636 -1.084602 5.562739 11 8 0 1.178188 -1.299415 5.988577 12 8 0 -1.004104 -1.469762 5.993655 13 1 0 -0.107714 0.860101 4.831084 14 1 0 2.174671 -0.064878 4.106369 15 1 0 2.152358 0.066089 1.631795 16 6 0 -0.801566 -1.187984 -0.693706 17 1 0 -1.872470 -1.114811 -0.480381 18 1 0 -0.677199 -1.116046 -1.778113 19 1 0 -0.446931 -2.173253 -0.376783 20 6 0 -0.524661 1.348170 -0.478936 21 1 0 0.060378 2.166420 -0.049083 22 1 0 -0.444656 1.405686 -1.568784 23 1 0 -1.575448 1.482914 -0.204151 24 1 0 1.049805 -0.124355 -0.362912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494228 0.000000 3 C 2.530371 1.430113 0.000000 4 C 3.787361 2.432695 1.362015 0.000000 5 C 4.347509 2.853653 2.464514 1.476962 0.000000 6 C 3.793500 2.430865 2.838515 2.513445 1.477738 7 C 2.542200 1.431296 2.472074 2.842100 2.466770 8 H 2.744005 2.177155 3.450084 3.925584 3.453389 9 H 4.682170 3.427741 3.922730 3.487886 2.201120 10 N 5.690546 4.219267 3.728161 2.545704 1.581222 11 O 6.259875 4.831640 4.015112 2.732622 2.372561 12 O 6.273530 4.839556 4.645828 3.604066 2.371261 13 H 4.949532 3.505866 3.084692 2.085216 1.109613 14 H 4.671857 3.428927 2.143472 1.085588 2.202308 15 H 2.716984 2.171726 1.085642 2.124363 3.454853 16 C 1.545177 2.541337 3.712843 4.838595 5.180765 17 H 2.206978 2.877678 4.232745 5.197976 5.236866 18 H 2.157002 3.460195 4.533891 5.756482 6.208789 19 H 2.198605 2.805446 3.747661 4.760845 5.139642 20 C 1.561294 2.475204 3.464006 4.621710 5.037893 21 H 2.217041 2.723673 3.328691 4.399163 4.925563 22 H 2.164114 3.411071 4.345578 5.586940 6.092034 23 H 2.210550 2.781746 3.971043 4.944291 5.040392 24 H 1.095365 2.107431 2.558261 3.915245 4.797297 6 7 8 9 10 6 C 0.000000 7 C 1.361174 0.000000 8 H 2.119344 1.084359 0.000000 9 H 1.085471 2.142277 2.471075 0.000000 10 N 2.545122 3.727514 4.592100 2.759074 0.000000 11 O 3.600436 4.639089 5.586859 3.952079 1.213235 12 O 2.735468 4.020283 4.667522 2.461219 1.213248 13 H 2.086269 3.088284 3.996450 2.563718 2.084756 14 H 3.488926 3.926232 5.009473 4.372730 2.760714 15 H 3.923059 3.448001 4.335910 5.007181 4.598190 16 C 4.344374 3.053873 2.818095 5.029677 6.316695 17 H 4.142187 2.867625 2.259743 4.625342 6.345459 18 H 5.406083 4.088472 3.790687 6.090922 7.378106 19 H 4.411970 3.300293 3.213900 5.088600 6.059929 20 C 4.400024 3.171905 3.148177 5.179575 6.539505 21 H 4.545622 3.521975 3.737875 5.383557 6.485498 22 H 5.441711 4.164025 4.017009 6.200756 7.570832 23 H 4.153715 2.953903 2.638286 4.745630 6.521693 24 H 4.533095 3.419290 3.782388 5.508546 6.083577 11 12 13 14 15 11 O 0.000000 12 O 2.188936 0.000000 13 H 2.767101 2.753789 0.000000 14 H 2.461660 3.954764 2.567115 0.000000 15 H 4.668529 5.598921 3.996728 2.478138 0.000000 16 C 6.970276 6.696358 5.932907 5.758479 3.963120 17 H 7.154580 6.541651 5.935175 6.206447 4.696280 18 H 7.987338 7.786678 6.921774 6.623085 4.585991 19 H 6.627399 6.433336 6.036404 5.605060 3.975593 20 C 7.192922 7.075665 5.348678 5.505281 3.642162 21 H 7.050876 7.132294 5.054775 5.168820 3.407803 22 H 8.189317 8.109973 6.431913 6.421121 4.333902 23 H 7.326237 6.888943 5.281641 5.919429 4.390288 24 H 6.460547 6.814294 5.411709 4.609049 2.287083 16 17 18 19 20 16 C 0.000000 17 H 1.094393 0.000000 18 H 1.093884 1.764307 0.000000 19 H 1.094057 1.778536 1.770434 0.000000 20 C 2.560250 2.807644 2.789891 3.523761 0.000000 21 H 3.522856 3.832545 3.782612 4.381497 1.093882 22 H 2.760483 3.094540 2.541068 3.772224 1.094294 23 H 2.823518 2.629201 3.168406 3.830262 1.094448 24 H 2.160626 3.087797 2.443110 2.537399 2.158873 21 22 23 24 21 H 0.000000 22 H 1.772927 0.000000 23 H 1.779650 1.773944 0.000000 24 H 2.514976 2.455314 3.082284 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.743622 0.317376 0.294247 2 6 0 1.275613 0.232015 0.028950 3 6 0 0.467730 1.408859 0.116038 4 6 0 -0.876501 1.359129 -0.097636 5 6 0 -1.516665 0.105917 -0.546039 6 6 0 -0.672123 -1.106691 -0.539639 7 6 0 0.667261 -1.017310 -0.314127 8 1 0 1.279605 -1.911379 -0.352956 9 1 0 -1.154657 -2.055366 -0.752766 10 7 0 -2.926659 -0.132944 0.128591 11 8 0 -3.487776 0.862495 0.536254 12 8 0 -3.320586 -1.280443 0.122361 13 1 0 -1.829648 0.268974 -1.598035 14 1 0 -1.508622 2.233400 0.023092 15 1 0 0.937460 2.344094 0.404669 16 6 0 3.251612 -0.748821 1.290610 17 1 0 3.157011 -1.765287 0.896221 18 1 0 4.313718 -0.567474 1.479362 19 1 0 2.723278 -0.692685 2.246995 20 6 0 3.492700 0.209269 -1.071342 21 1 0 3.171586 0.980430 -1.777582 22 1 0 4.561564 0.344242 -0.879531 23 1 0 3.347708 -0.773256 -1.531166 24 1 0 2.955008 1.310035 0.706278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3686612 0.4657114 0.4337651 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3407859513 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004771 -0.000193 -0.000163 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985161629 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 -0.000024382 0.000146306 0.000076762 2 6 -0.000140918 0.000048953 -0.000098264 3 6 0.000055670 -0.000060265 0.000043548 4 6 0.000118185 -0.000039348 -0.000107650 5 6 -0.000094724 0.000060308 0.000151871 6 6 -0.000064258 -0.000021012 -0.000064352 7 6 -0.000017738 -0.000064628 0.000051436 8 1 0.000037794 -0.000002855 0.000047086 9 1 -0.000008602 0.000017315 -0.000013977 10 7 -0.000010672 0.000115855 -0.000113280 11 8 0.000039876 -0.000021929 0.000023306 12 8 0.000008433 -0.000066141 0.000036269 13 1 0.000027269 -0.000027597 0.000015378 14 1 -0.000005534 0.000014467 0.000003690 15 1 0.000014699 -0.000006430 -0.000013350 16 6 0.000055223 0.000093697 -0.000005263 17 1 -0.000044353 -0.000034130 -0.000041392 18 1 0.000026965 -0.000032889 -0.000007526 19 1 -0.000039763 -0.000000213 0.000029122 20 6 0.000049613 -0.000062935 0.000008014 21 1 -0.000003145 0.000003624 -0.000016281 22 1 -0.000010431 0.000008453 0.000003442 23 1 -0.000036360 0.000040704 -0.000018580 24 1 0.000067152 -0.000109309 0.000009992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151871 RMS 0.000057288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248176 RMS 0.000047568 Search for a local minimum. Step number 20 out of a maximum of 134 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 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.87D-06 DEPred=-1.87D-06 R= 3.68D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 1.0973D+00 1.1328D-01 Trust test= 3.68D+00 RLast= 3.78D-02 DXMaxT set to 6.52D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00002 0.00138 0.00235 0.00247 0.00583 Eigenvalues --- 0.01658 0.02023 0.02099 0.02131 0.02140 Eigenvalues --- 0.02158 0.02525 0.03218 0.04133 0.04430 Eigenvalues --- 0.04876 0.05188 0.05262 0.05604 0.05721 Eigenvalues --- 0.05768 0.07141 0.07473 0.12615 0.13764 Eigenvalues --- 0.15128 0.15862 0.15954 0.16005 0.16029 Eigenvalues --- 0.16060 0.16070 0.16112 0.16328 0.17018 Eigenvalues --- 0.18449 0.19510 0.20053 0.21870 0.23417 Eigenvalues --- 0.24738 0.27381 0.28498 0.30227 0.31515 Eigenvalues --- 0.33499 0.34001 0.34056 0.34062 0.34098 Eigenvalues --- 0.34192 0.34201 0.34945 0.35042 0.35139 Eigenvalues --- 0.35257 0.35523 0.37530 0.41462 0.42073 Eigenvalues --- 0.45122 0.46326 0.46983 0.53522 0.82632 Eigenvalues --- 1.13942 Eigenvalue 1 is 2.18D-05 Eigenvector: D1 D3 D2 D4 D5 1 -0.44620 -0.44587 -0.38617 -0.38584 -0.36962 D6 A1 A2 D54 D53 1 -0.30959 -0.08485 0.08229 0.06547 0.06493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.54372734D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29181 -4.55460 8.97453 -5.18016 0.46842 Iteration 1 RMS(Cart)= 0.03834922 RMS(Int)= 0.00038690 Iteration 2 RMS(Cart)= 0.00060860 RMS(Int)= 0.00005847 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82368 -0.00004 -0.00072 0.00022 -0.00050 2.82318 R2 2.91996 -0.00001 -0.00381 -0.00020 -0.00402 2.91594 R3 2.95042 0.00000 0.00387 0.00014 0.00401 2.95443 R4 2.06994 0.00007 0.00013 0.00004 0.00017 2.07011 R5 2.70252 0.00005 0.00040 -0.00001 0.00040 2.70292 R6 2.70476 0.00005 0.00006 0.00004 0.00011 2.70487 R7 2.57384 -0.00007 -0.00041 0.00011 -0.00030 2.57353 R8 2.05157 0.00002 0.00006 0.00000 0.00006 2.05162 R9 2.79105 0.00010 0.00007 -0.00024 -0.00018 2.79087 R10 2.05146 0.00000 -0.00005 0.00005 0.00000 2.05146 R11 2.79252 0.00010 0.00050 -0.00017 0.00031 2.79283 R12 2.98808 -0.00006 -0.00069 0.00033 -0.00036 2.98772 R13 2.09686 -0.00002 0.00000 0.00000 0.00000 2.09686 R14 2.57225 0.00000 -0.00002 0.00007 0.00006 2.57230 R15 2.05124 0.00000 0.00001 -0.00001 0.00000 2.05124 R16 2.04914 -0.00006 -0.00001 -0.00005 -0.00006 2.04908 R17 2.29268 0.00005 0.00032 -0.00001 0.00031 2.29300 R18 2.29271 0.00003 0.00005 0.00002 0.00007 2.29277 R19 2.06810 0.00003 -0.00009 -0.00001 -0.00009 2.06801 R20 2.06714 0.00001 -0.00009 -0.00001 -0.00010 2.06704 R21 2.06747 0.00000 0.00007 -0.00005 0.00002 2.06749 R22 2.06714 -0.00001 -0.00002 0.00003 0.00001 2.06715 R23 2.06792 0.00000 0.00010 0.00002 0.00012 2.06803 R24 2.06821 0.00004 -0.00010 0.00003 -0.00007 2.06814 A1 1.98020 0.00003 0.01058 0.00154 0.01208 1.99227 A2 1.88821 0.00007 -0.00976 -0.00120 -0.01103 1.87719 A3 1.88405 -0.00006 -0.00050 -0.00001 -0.00097 1.88307 A4 1.93744 -0.00005 0.00017 -0.00004 0.00036 1.93780 A5 1.89581 -0.00002 0.00267 0.00008 0.00263 1.89844 A6 1.87462 0.00004 -0.00341 -0.00046 -0.00399 1.87062 A7 2.09114 -0.00024 -0.00189 -0.00014 -0.00211 2.08903 A8 2.10598 0.00025 0.00205 0.00029 0.00227 2.10825 A9 2.08607 -0.00001 -0.00001 -0.00015 -0.00020 2.08587 A10 2.11523 0.00003 0.00024 0.00009 0.00034 2.11557 A11 2.07221 -0.00002 -0.00015 0.00000 -0.00016 2.07205 A12 2.09461 -0.00001 -0.00015 -0.00008 -0.00024 2.09437 A13 2.10178 0.00000 0.00001 -0.00003 -0.00001 2.10177 A14 2.12684 0.00001 -0.00019 0.00015 -0.00005 2.12679 A15 2.05412 0.00000 0.00021 -0.00012 0.00008 2.05420 A16 2.03448 -0.00001 -0.00016 0.00005 -0.00012 2.03436 A17 1.96616 -0.00010 0.00063 -0.00068 -0.00005 1.96611 A18 1.86022 0.00002 0.00038 -0.00007 0.00032 1.86054 A19 1.96472 0.00010 -0.00055 0.00076 0.00020 1.96492 A20 1.86073 0.00000 -0.00059 -0.00002 -0.00061 1.86012 A21 1.74688 0.00000 0.00036 -0.00007 0.00029 1.74717 A22 2.10505 -0.00001 0.00037 -0.00001 0.00036 2.10540 A23 2.05134 0.00002 -0.00043 0.00017 -0.00025 2.05109 A24 2.12626 -0.00001 0.00008 -0.00017 -0.00009 2.12617 A25 2.11211 0.00000 -0.00030 0.00004 -0.00024 2.11186 A26 2.08088 0.00002 0.00025 0.00001 0.00025 2.08113 A27 2.08931 -0.00002 0.00000 -0.00003 -0.00004 2.08927 A28 2.01732 -0.00003 0.00062 -0.00080 -0.00018 2.01714 A29 2.01552 0.00009 -0.00021 0.00058 0.00037 2.01589 A30 2.24923 -0.00006 -0.00041 0.00022 -0.00019 2.24904 A31 1.96069 0.00009 0.00101 0.00041 0.00141 1.96210 A32 1.89239 0.00000 0.00086 0.00034 0.00120 1.89360 A33 1.94928 -0.00001 -0.00013 -0.00027 -0.00040 1.94888 A34 1.87559 -0.00003 -0.00182 -0.00033 -0.00215 1.87343 A35 1.89752 -0.00004 0.00037 -0.00006 0.00031 1.89782 A36 1.88550 -0.00001 -0.00040 -0.00011 -0.00051 1.88499 A37 1.95524 0.00001 0.00094 0.00018 0.00112 1.95636 A38 1.88260 0.00000 -0.00153 -0.00019 -0.00172 1.88088 A39 1.94559 0.00006 -0.00098 -0.00037 -0.00135 1.94424 A40 1.88909 -0.00001 0.00012 0.00009 0.00020 1.88929 A41 1.89942 -0.00003 0.00037 -0.00003 0.00035 1.89976 A42 1.88996 -0.00003 0.00112 0.00034 0.00145 1.89142 D1 2.27673 -0.00001 0.05952 0.00308 0.06272 2.33945 D2 -0.86639 0.00002 0.05174 0.00305 0.05491 -0.81148 D3 -1.84865 0.00000 0.06013 0.00320 0.06320 -1.78545 D4 1.29143 0.00003 0.05235 0.00316 0.05538 1.34681 D5 0.17488 0.00005 0.05033 0.00202 0.05237 0.22724 D6 -2.96823 0.00008 0.04255 0.00199 0.04455 -2.92368 D7 1.14139 0.00007 0.00080 0.00179 0.00256 1.14394 D8 -3.07163 0.00009 -0.00030 0.00185 0.00152 -3.07010 D9 -0.99607 0.00007 -0.00032 0.00177 0.00142 -0.99465 D10 -0.98929 -0.00001 0.00573 0.00228 0.00797 -0.98131 D11 1.08089 0.00001 0.00463 0.00234 0.00694 1.08783 D12 -3.12674 0.00000 0.00461 0.00226 0.00684 -3.11990 D13 -3.04662 -0.00001 0.00815 0.00282 0.01103 -3.03559 D14 -0.97644 0.00001 0.00705 0.00288 0.00999 -0.96645 D15 1.09911 -0.00001 0.00703 0.00280 0.00989 1.10900 D16 0.99463 -0.00001 -0.00570 0.00112 -0.00452 0.99011 D17 3.07190 -0.00002 -0.00598 0.00121 -0.00471 3.06718 D18 -1.13863 -0.00003 -0.00615 0.00130 -0.00480 -1.14343 D19 -3.10518 0.00003 0.00103 0.00220 0.00325 -3.10194 D20 -1.02792 0.00003 0.00075 0.00230 0.00306 -1.02486 D21 1.04474 0.00002 0.00058 0.00238 0.00297 1.04771 D22 -1.03503 0.00000 0.00229 0.00199 0.00421 -1.03082 D23 1.04224 0.00000 0.00201 0.00208 0.00402 1.04626 D24 3.11490 -0.00001 0.00184 0.00217 0.00394 3.11884 D25 -3.12177 0.00000 -0.00617 -0.00097 -0.00710 -3.12886 D26 -0.03138 0.00002 -0.00760 -0.00092 -0.00847 -0.03985 D27 0.02133 -0.00003 0.00156 -0.00094 0.00061 0.02194 D28 3.11172 -0.00001 0.00013 -0.00088 -0.00076 3.11096 D29 3.12602 -0.00002 0.00630 0.00077 0.00712 3.13314 D30 0.02974 0.00000 0.00775 0.00024 0.00803 0.03777 D31 -0.01708 0.00001 -0.00143 0.00074 -0.00069 -0.01777 D32 -3.11336 0.00003 0.00003 0.00021 0.00023 -3.11313 D33 -0.09728 0.00002 -0.00030 0.00052 0.00023 -0.09705 D34 3.07725 0.00003 -0.00109 0.00052 -0.00057 3.07668 D35 3.09616 0.00000 0.00114 0.00046 0.00162 3.09778 D36 -0.01249 0.00001 0.00035 0.00046 0.00082 -0.01167 D37 0.16134 0.00000 -0.00108 0.00009 -0.00099 0.16034 D38 2.47132 0.00002 -0.00143 0.00057 -0.00086 2.47046 D39 -1.91288 -0.00001 -0.00051 0.00014 -0.00037 -1.91325 D40 -3.01185 0.00000 -0.00033 0.00010 -0.00023 -3.01208 D41 -0.70187 0.00002 -0.00067 0.00057 -0.00009 -0.70196 D42 1.19712 -0.00002 0.00024 0.00014 0.00039 1.19751 D43 -0.15753 -0.00002 0.00117 -0.00029 0.00088 -0.15665 D44 3.01856 -0.00002 0.00053 0.00010 0.00064 3.01920 D45 -2.46816 0.00005 0.00097 -0.00011 0.00086 -2.46730 D46 0.70792 0.00005 0.00033 0.00028 0.00062 0.70854 D47 1.91641 0.00001 0.00113 -0.00036 0.00076 1.91717 D48 -1.19069 0.00001 0.00049 0.00003 0.00052 -1.19017 D49 0.40799 0.00000 -0.00470 0.00463 -0.00007 0.40792 D50 -2.77967 0.00003 -0.00460 0.00466 0.00006 -2.77961 D51 2.75180 -0.00003 -0.00487 0.00478 -0.00009 2.75170 D52 -0.43586 0.00000 -0.00477 0.00481 0.00004 -0.43583 D53 -1.56167 0.00001 -0.00556 0.00499 -0.00057 -1.56224 D54 1.53385 0.00004 -0.00546 0.00502 -0.00044 1.53342 D55 0.08920 0.00001 0.00005 -0.00014 -0.00007 0.08912 D56 -3.09792 0.00000 -0.00140 0.00040 -0.00099 -3.09891 D57 -3.08839 0.00002 0.00071 -0.00054 0.00017 -3.08822 D58 0.00767 0.00000 -0.00075 0.00000 -0.00074 0.00694 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.138574 0.001800 NO RMS Displacement 0.038388 0.001200 NO Predicted change in Energy=-7.461804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004469 -0.072431 -0.033449 2 6 0 -0.012317 -0.119381 1.459682 3 6 0 1.212900 0.009270 2.186402 4 6 0 1.235332 -0.043824 3.547036 5 6 0 -0.025069 -0.113944 4.313591 6 6 0 -1.261300 -0.333491 3.534019 7 6 0 -1.242209 -0.280364 2.173986 8 1 0 -2.165106 -0.404206 1.618387 9 1 0 -2.179493 -0.503959 4.087290 10 7 0 0.078406 -1.068869 5.569407 11 8 0 1.198988 -1.251852 5.997372 12 8 0 -0.978302 -1.478076 6.002967 13 1 0 -0.141450 0.865152 4.822576 14 1 0 2.164848 -0.006926 4.106626 15 1 0 2.141398 0.101774 1.631408 16 6 0 -0.836538 -1.175631 -0.709217 17 1 0 -1.906511 -1.068019 -0.506324 18 1 0 -0.700940 -1.101046 -1.792043 19 1 0 -0.518285 -2.174619 -0.396616 20 6 0 -0.482842 1.348711 -0.466061 21 1 0 0.127320 2.143890 -0.027896 22 1 0 -0.399083 1.413221 -1.555298 23 1 0 -1.529082 1.513150 -0.190244 24 1 0 1.044912 -0.171497 -0.361608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493964 0.000000 3 C 2.528778 1.430325 0.000000 4 C 3.786254 2.432978 1.361854 0.000000 5 C 4.347338 2.853942 2.464281 1.476866 0.000000 6 C 3.794358 2.430776 2.838173 2.513414 1.477904 7 C 2.543662 1.431356 2.472166 2.842433 2.467191 8 H 2.746942 2.177340 3.450294 3.925881 3.453713 9 H 4.683631 3.427663 3.922386 3.487783 2.201106 10 N 5.691253 4.218957 3.727491 2.545424 1.581032 11 O 6.260089 4.831188 4.014239 2.732178 2.372397 12 O 6.275348 4.839485 4.645399 3.604005 2.371392 13 H 4.947861 3.506427 3.084836 2.085370 1.109613 14 H 4.670305 3.429141 2.143298 1.085588 2.202276 15 H 2.714510 2.171840 1.085671 2.124096 3.454593 16 C 1.543050 2.549339 3.740160 4.867168 5.197524 17 H 2.206048 2.890167 4.259349 5.229711 5.261336 18 H 2.155992 3.465773 4.552319 5.776905 6.221731 19 H 2.196442 2.815288 3.799783 4.813299 5.164851 20 C 1.563416 2.466815 3.421286 4.582163 5.019361 21 H 2.219730 2.711971 3.261626 4.335196 4.895870 22 H 2.164727 3.404199 4.309280 5.552307 6.075852 23 H 2.211432 2.772723 3.927922 4.902389 5.019364 24 H 1.095456 2.106549 2.559932 3.915361 4.796421 6 7 8 9 10 6 C 0.000000 7 C 1.361203 0.000000 8 H 2.119319 1.084327 0.000000 9 H 1.085471 2.142248 2.470960 0.000000 10 N 2.545270 3.727552 4.591915 2.759329 0.000000 11 O 3.600627 4.639128 5.586693 3.952453 1.213401 12 O 2.736032 4.020604 4.667574 2.462028 1.213283 13 H 2.085950 3.088511 3.996658 2.562953 2.084834 14 H 3.488984 3.926564 5.009757 4.372723 2.760560 15 H 3.922720 3.448074 4.336145 5.006832 4.597192 16 C 4.346800 3.046134 2.788894 5.026047 6.345836 17 H 4.156946 2.871543 2.240963 4.636159 6.391745 18 H 5.410183 4.086059 3.776294 6.091731 7.402659 19 H 4.403602 3.274182 3.147478 5.065188 6.096897 20 C 4.408677 3.193802 3.201195 5.200386 6.525838 21 H 4.555537 3.549775 3.802401 5.409921 6.453992 22 H 5.449364 4.181705 4.061299 6.219666 7.559775 23 H 4.165564 2.981371 2.711443 4.773789 6.513403 24 H 4.529985 3.416433 3.778722 5.504544 6.075883 11 12 13 14 15 11 O 0.000000 12 O 2.189018 0.000000 13 H 2.767423 2.753972 0.000000 14 H 2.461228 3.954716 2.567511 0.000000 15 H 4.667127 5.598123 3.997210 2.477714 0.000000 16 C 7.009102 6.720490 5.937059 5.793663 3.997298 17 H 7.209436 6.587912 5.937151 6.243492 4.724815 18 H 8.019192 7.809050 6.923304 6.648619 4.609304 19 H 6.684579 6.453793 6.051626 5.672502 4.045833 20 C 7.167108 7.077042 5.321659 5.455041 3.583414 21 H 6.998813 7.121260 5.023393 5.086433 3.313614 22 H 8.166962 8.113105 6.406562 6.375575 4.281243 23 H 7.305764 6.899757 5.241544 5.866757 4.333915 24 H 6.451940 6.805024 5.418289 4.609388 2.291085 16 17 18 19 20 16 C 0.000000 17 H 1.094344 0.000000 18 H 1.093829 1.762829 0.000000 19 H 1.094067 1.778699 1.770067 0.000000 20 C 2.560572 2.805181 2.794120 3.524192 0.000000 21 H 3.523129 3.831673 3.785213 4.382041 1.093890 22 H 2.758509 3.086946 2.543365 3.772181 1.094356 23 H 2.824623 2.627697 3.175784 3.829352 1.094411 24 H 2.160780 3.087975 2.440944 2.541123 2.157770 21 22 23 24 21 H 0.000000 22 H 1.773115 0.000000 23 H 1.779847 1.774896 0.000000 24 H 2.512838 2.453844 3.081046 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.742247 0.300161 0.317697 2 6 0 1.274420 0.219914 0.051288 3 6 0 0.469913 1.397904 0.155887 4 6 0 -0.873160 1.357267 -0.065810 5 6 0 -1.515503 0.115045 -0.540589 6 6 0 -0.674916 -1.100461 -0.553170 7 6 0 0.663606 -1.020479 -0.318994 8 1 0 1.272678 -1.916072 -0.371047 9 1 0 -1.159721 -2.043105 -0.786907 10 7 0 -2.929279 -0.131340 0.122882 11 8 0 -3.488686 0.858530 0.546630 12 8 0 -3.327536 -1.277023 0.093590 13 1 0 -1.822661 0.298421 -1.590954 14 1 0 -1.502725 2.231425 0.068338 15 1 0 0.941110 2.325644 0.465652 16 6 0 3.281325 -0.824458 1.226339 17 1 0 3.204858 -1.811158 0.759257 18 1 0 4.341440 -0.636426 1.419372 19 1 0 2.761731 -0.850018 2.188810 20 6 0 3.472890 0.303357 -1.064482 21 1 0 3.131811 1.119357 -1.708225 22 1 0 4.542384 0.439273 -0.876537 23 1 0 3.333237 -0.645240 -1.592114 24 1 0 2.945659 1.265730 0.793430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3755360 0.4659344 0.4325962 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3154786130 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.018564 -0.001020 -0.000242 Ang= -2.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985185253 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.000066664 0.000517525 0.000133509 2 6 -0.000422441 -0.000080289 -0.000115915 3 6 0.000132644 -0.000074674 0.000078600 4 6 0.000189536 -0.000060325 -0.000223276 5 6 -0.000253444 0.000123861 0.000139464 6 6 0.000012275 -0.000061477 0.000034484 7 6 0.000049702 -0.000079126 0.000011740 8 1 0.000077858 0.000021106 0.000045569 9 1 -0.000015982 0.000000611 -0.000019177 10 7 0.000137399 0.000059718 -0.000036056 11 8 -0.000132652 0.000000156 -0.000028201 12 8 0.000023266 -0.000029782 0.000000439 13 1 0.000042185 -0.000035799 0.000017219 14 1 -0.000022750 -0.000000625 -0.000004795 15 1 0.000018167 0.000029851 -0.000034559 16 6 0.000060747 0.000142532 0.000107629 17 1 -0.000115411 -0.000031577 -0.000054636 18 1 0.000086971 -0.000068174 -0.000015162 19 1 -0.000074566 -0.000039267 0.000036757 20 6 0.000101607 -0.000024567 -0.000091161 21 1 -0.000000735 -0.000005896 -0.000025574 22 1 -0.000050072 0.000005295 0.000019406 23 1 -0.000055729 -0.000066116 0.000036693 24 1 0.000144761 -0.000242961 -0.000012998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517525 RMS 0.000115765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346293 RMS 0.000071962 Search for a local minimum. Step number 21 out of a maximum of 134 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 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.36D-05 DEPred=-7.46D-06 R= 3.17D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.0973D+00 4.2396D-01 Trust test= 3.17D+00 RLast= 1.41D-01 DXMaxT set to 6.52D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00006 0.00099 0.00238 0.00255 0.00436 Eigenvalues --- 0.01549 0.02052 0.02107 0.02125 0.02140 Eigenvalues --- 0.02155 0.02476 0.03398 0.03870 0.04336 Eigenvalues --- 0.04798 0.05181 0.05352 0.05694 0.05711 Eigenvalues --- 0.06211 0.07106 0.07736 0.12053 0.13647 Eigenvalues --- 0.15119 0.15262 0.15957 0.16003 0.16030 Eigenvalues --- 0.16035 0.16065 0.16110 0.16389 0.17584 Eigenvalues --- 0.18573 0.18865 0.19880 0.21888 0.23428 Eigenvalues --- 0.24487 0.27397 0.28159 0.30313 0.31916 Eigenvalues --- 0.33195 0.33983 0.34056 0.34074 0.34092 Eigenvalues --- 0.34194 0.34200 0.34938 0.35045 0.35148 Eigenvalues --- 0.35242 0.35469 0.38313 0.40786 0.42406 Eigenvalues --- 0.43362 0.45821 0.46893 0.55305 0.83159 Eigenvalues --- 1.19024 Eigenvalue 1 is 6.41D-05 Eigenvector: D1 D3 D2 D4 D5 1 -0.43560 -0.43414 -0.37933 -0.37786 -0.36807 D6 D13 D14 D15 A1 1 -0.31180 -0.09266 -0.08836 -0.08506 -0.07793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.41406779D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.12325 1.33479 -4.69775 8.41968 -4.17997 Iteration 1 RMS(Cart)= 0.00162444 RMS(Int)= 0.00005412 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00005409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82318 -0.00013 -0.00017 0.00015 -0.00002 2.82316 R2 2.91594 -0.00002 0.00037 -0.00018 0.00018 2.91612 R3 2.95443 -0.00006 -0.00018 -0.00003 -0.00021 2.95422 R4 2.07011 0.00016 -0.00007 0.00010 0.00003 2.07014 R5 2.70292 0.00007 0.00007 -0.00012 -0.00005 2.70288 R6 2.70487 -0.00006 0.00003 0.00006 0.00010 2.70497 R7 2.57353 -0.00013 -0.00012 0.00013 0.00001 2.57354 R8 2.05162 0.00004 0.00000 0.00000 0.00000 2.05163 R9 2.79087 0.00020 0.00045 -0.00045 -0.00001 2.79087 R10 2.05146 -0.00002 -0.00005 0.00006 0.00001 2.05148 R11 2.79283 0.00000 0.00035 -0.00018 0.00017 2.79300 R12 2.98772 -0.00007 -0.00040 -0.00003 -0.00044 2.98728 R13 2.09686 -0.00003 -0.00006 0.00010 0.00004 2.09691 R14 2.57230 0.00001 -0.00008 0.00003 -0.00005 2.57225 R15 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R16 2.04908 -0.00009 0.00005 -0.00008 -0.00003 2.04905 R17 2.29300 -0.00013 0.00002 0.00016 0.00019 2.29318 R18 2.29277 -0.00001 0.00005 -0.00006 -0.00001 2.29277 R19 2.06801 0.00009 -0.00005 0.00006 0.00002 2.06803 R20 2.06704 0.00002 0.00001 0.00000 0.00000 2.06704 R21 2.06749 0.00003 0.00003 -0.00005 -0.00003 2.06746 R22 2.06715 -0.00002 -0.00002 0.00003 0.00001 2.06716 R23 2.06803 -0.00002 -0.00001 0.00001 0.00000 2.06803 R24 2.06814 0.00006 -0.00004 0.00008 0.00003 2.06817 A1 1.99227 -0.00011 -0.00149 0.00127 -0.00026 1.99201 A2 1.87719 0.00019 0.00143 -0.00086 0.00052 1.87770 A3 1.88307 -0.00006 0.00046 -0.00025 -0.00022 1.88285 A4 1.93780 -0.00010 -0.00027 0.00011 0.00005 1.93785 A5 1.89844 -0.00001 0.00010 -0.00023 -0.00023 1.89821 A6 1.87062 0.00010 0.00041 -0.00013 0.00017 1.87079 A7 2.08903 -0.00035 0.00012 -0.00008 -0.00003 2.08899 A8 2.10825 0.00031 -0.00010 0.00026 0.00009 2.10834 A9 2.08587 0.00003 0.00016 -0.00018 -0.00006 2.08581 A10 2.11557 -0.00001 -0.00006 0.00013 0.00008 2.11565 A11 2.07205 -0.00001 0.00000 0.00001 -0.00001 2.07204 A12 2.09437 0.00003 0.00007 -0.00011 -0.00005 2.09432 A13 2.10177 -0.00001 0.00004 -0.00001 0.00003 2.10180 A14 2.12679 0.00001 -0.00010 0.00018 0.00007 2.12686 A15 2.05420 -0.00001 0.00006 -0.00017 -0.00011 2.05409 A16 2.03436 -0.00001 -0.00010 0.00002 -0.00009 2.03427 A17 1.96611 -0.00006 0.00026 -0.00059 -0.00032 1.96579 A18 1.86054 0.00002 0.00015 -0.00022 -0.00007 1.86047 A19 1.96492 0.00003 -0.00063 0.00117 0.00054 1.96546 A20 1.86012 0.00003 0.00036 -0.00061 -0.00024 1.85988 A21 1.74717 0.00000 0.00008 0.00011 0.00019 1.74736 A22 2.10540 -0.00003 0.00000 0.00003 0.00003 2.10543 A23 2.05109 0.00004 -0.00013 0.00014 0.00001 2.05110 A24 2.12617 -0.00001 0.00014 -0.00019 -0.00005 2.12612 A25 2.11186 0.00002 0.00000 0.00000 0.00001 2.11187 A26 2.08113 -0.00001 0.00002 -0.00002 -0.00001 2.08112 A27 2.08927 -0.00001 -0.00004 0.00006 0.00001 2.08928 A28 2.01714 0.00002 0.00073 -0.00103 -0.00030 2.01684 A29 2.01589 0.00003 -0.00050 0.00094 0.00045 2.01634 A30 2.24904 -0.00004 -0.00023 0.00008 -0.00015 2.24890 A31 1.96210 0.00012 -0.00067 0.00081 0.00013 1.96223 A32 1.89360 -0.00003 -0.00031 0.00030 -0.00001 1.89359 A33 1.94888 0.00003 0.00034 -0.00047 -0.00013 1.94875 A34 1.87343 -0.00002 0.00032 -0.00027 0.00005 1.87348 A35 1.89782 -0.00008 0.00021 -0.00028 -0.00007 1.89775 A36 1.88499 -0.00003 0.00015 -0.00012 0.00003 1.88502 A37 1.95636 0.00005 -0.00014 0.00010 -0.00004 1.95632 A38 1.88088 0.00005 0.00009 -0.00004 0.00004 1.88092 A39 1.94424 -0.00014 0.00048 -0.00029 0.00019 1.94443 A40 1.88929 -0.00001 -0.00013 0.00008 -0.00005 1.88924 A41 1.89976 0.00005 0.00002 -0.00010 -0.00008 1.89969 A42 1.89142 0.00001 -0.00034 0.00028 -0.00007 1.89134 D1 2.33945 -0.00001 -0.00382 0.00135 -0.00236 2.33708 D2 -0.81148 0.00004 -0.00336 0.00111 -0.00214 -0.81361 D3 -1.78545 -0.00006 -0.00367 0.00171 -0.00209 -1.78754 D4 1.34681 -0.00001 -0.00321 0.00147 -0.00186 1.34495 D5 0.22724 0.00012 -0.00275 0.00100 -0.00174 0.22550 D6 -2.92368 0.00016 -0.00229 0.00076 -0.00152 -2.92520 D7 1.14394 0.00012 -0.00180 0.00331 0.00148 1.14542 D8 -3.07010 0.00016 -0.00202 0.00367 0.00161 -3.06849 D9 -0.99465 0.00012 -0.00183 0.00343 0.00156 -0.99309 D10 -0.98131 0.00002 -0.00245 0.00343 0.00095 -0.98036 D11 1.08783 0.00005 -0.00267 0.00378 0.00109 1.08892 D12 -3.11990 0.00002 -0.00248 0.00355 0.00104 -3.11886 D13 -3.03559 -0.00003 -0.00286 0.00366 0.00085 -3.03474 D14 -0.96645 0.00000 -0.00308 0.00402 0.00099 -0.96546 D15 1.10900 -0.00004 -0.00289 0.00378 0.00094 1.10995 D16 0.99011 0.00004 -0.00120 0.00116 0.00001 0.99012 D17 3.06718 0.00008 -0.00139 0.00129 -0.00005 3.06713 D18 -1.14343 0.00005 -0.00148 0.00143 0.00000 -1.14343 D19 -3.10194 -0.00002 -0.00217 0.00223 0.00007 -3.10187 D20 -1.02486 0.00002 -0.00236 0.00236 0.00001 -1.02485 D21 1.04771 -0.00001 -0.00246 0.00250 0.00006 1.04777 D22 -1.03082 -0.00004 -0.00195 0.00194 -0.00007 -1.03089 D23 1.04626 0.00001 -0.00213 0.00207 -0.00013 1.04613 D24 3.11884 -0.00003 -0.00223 0.00221 -0.00009 3.11875 D25 -3.12886 0.00002 0.00118 -0.00212 -0.00089 -3.12975 D26 -0.03985 0.00005 0.00113 -0.00158 -0.00041 -0.04026 D27 0.02194 -0.00003 0.00078 -0.00189 -0.00111 0.02083 D28 3.11096 0.00000 0.00073 -0.00135 -0.00063 3.11033 D29 3.13314 -0.00003 -0.00119 0.00171 0.00057 3.13371 D30 0.03777 -0.00002 -0.00061 0.00076 0.00018 0.03795 D31 -0.01777 0.00002 -0.00068 0.00148 0.00079 -0.01698 D32 -3.11313 0.00003 -0.00011 0.00052 0.00040 -3.11273 D33 -0.09705 0.00001 -0.00034 0.00107 0.00073 -0.09632 D34 3.07668 0.00002 -0.00041 0.00120 0.00079 3.07747 D35 3.09778 -0.00001 -0.00029 0.00051 0.00024 3.09802 D36 -0.01167 -0.00001 -0.00035 0.00065 0.00030 -0.01137 D37 0.16034 0.00002 -0.00019 0.00013 -0.00006 0.16028 D38 2.47046 0.00000 -0.00099 0.00131 0.00032 2.47078 D39 -1.91325 -0.00002 -0.00070 0.00106 0.00036 -1.91289 D40 -3.01208 0.00002 -0.00013 0.00001 -0.00012 -3.01220 D41 -0.70196 0.00000 -0.00093 0.00119 0.00027 -0.70170 D42 1.19751 -0.00002 -0.00064 0.00093 0.00030 1.19781 D43 -0.15665 -0.00003 0.00029 -0.00054 -0.00026 -0.15690 D44 3.01920 -0.00003 -0.00005 0.00003 -0.00003 3.01917 D45 -2.46730 0.00003 0.00067 -0.00091 -0.00024 -2.46755 D46 0.70854 0.00003 0.00033 -0.00035 -0.00001 0.70853 D47 1.91717 0.00000 0.00068 -0.00125 -0.00058 1.91659 D48 -1.19017 0.00001 0.00034 -0.00069 -0.00035 -1.19052 D49 0.40792 0.00001 -0.00283 0.00742 0.00460 0.41252 D50 -2.77961 0.00003 -0.00270 0.00734 0.00464 -2.77497 D51 2.75170 -0.00003 -0.00335 0.00803 0.00468 2.75639 D52 -0.43583 0.00000 -0.00323 0.00795 0.00472 -0.43110 D53 -1.56224 0.00001 -0.00313 0.00783 0.00470 -1.55754 D54 1.53342 0.00003 -0.00301 0.00775 0.00474 1.53816 D55 0.08912 0.00002 0.00016 -0.00028 -0.00011 0.08901 D56 -3.09891 0.00001 -0.00042 0.00068 0.00028 -3.09863 D57 -3.08822 0.00001 0.00051 -0.00086 -0.00035 -3.08857 D58 0.00694 0.00000 -0.00007 0.00010 0.00004 0.00697 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.007628 0.001800 NO RMS Displacement 0.001625 0.001200 NO Predicted change in Energy=-6.374326D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004292 -0.071669 -0.033434 2 6 0 -0.012425 -0.119388 1.459663 3 6 0 1.213018 0.007356 2.186290 4 6 0 1.235519 -0.045439 3.546937 5 6 0 -0.024853 -0.114166 4.313662 6 6 0 -1.261402 -0.332648 3.534127 7 6 0 -1.242406 -0.279495 2.174121 8 1 0 -2.165482 -0.402277 1.618617 9 1 0 -2.179743 -0.502141 4.087450 10 7 0 0.078472 -1.068493 5.569653 11 8 0 1.198791 -1.247816 6.000127 12 8 0 -0.977761 -1.481176 6.001061 13 1 0 -0.140357 0.865339 4.822109 14 1 0 2.165080 -0.009250 4.106512 15 1 0 2.141601 0.098611 1.631228 16 6 0 -0.835647 -1.175680 -0.709423 17 1 0 -1.905886 -1.068589 -0.507612 18 1 0 -0.699007 -1.101668 -1.792160 19 1 0 -0.517165 -2.174286 -0.395884 20 6 0 -0.484098 1.348977 -0.466062 21 1 0 0.125369 2.144629 -0.027778 22 1 0 -0.400196 1.413635 -1.555279 23 1 0 -1.530526 1.512737 -0.190481 24 1 0 1.044859 -0.170069 -0.361448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493953 0.000000 3 C 2.528722 1.430301 0.000000 4 C 3.786247 2.433011 1.361857 0.000000 5 C 4.347401 2.854030 2.464306 1.476863 0.000000 6 C 3.794415 2.430807 2.838137 2.513417 1.477993 7 C 2.543766 1.431411 2.472152 2.842449 2.467266 8 H 2.747089 2.177372 3.450263 3.925883 3.453776 9 H 4.683696 3.427686 3.922350 3.487799 2.201192 10 N 5.691551 4.219133 3.727170 2.544952 1.580801 11 O 6.262109 4.832826 4.015098 2.732252 2.372052 12 O 6.274254 4.838453 4.644106 3.603147 2.371511 13 H 4.947242 3.506009 3.084689 2.085333 1.109636 14 H 4.670337 3.429207 2.143350 1.085595 2.202208 15 H 2.714439 2.171816 1.085674 2.124071 3.454598 16 C 1.543146 2.549193 3.739219 4.866598 5.197652 17 H 2.206236 2.890735 4.259381 5.230165 5.262498 18 H 2.156072 3.465635 4.551246 5.776155 6.221793 19 H 2.196426 2.814325 3.797462 4.811416 5.163941 20 C 1.563306 2.467182 3.422736 4.583191 5.019706 21 H 2.219610 2.712424 3.263895 4.336752 4.896205 22 H 2.164659 3.404468 4.310384 5.553113 6.076143 23 H 2.211487 2.773345 3.929662 4.903795 5.020076 24 H 1.095470 2.106387 2.559439 3.915017 4.796255 6 7 8 9 10 6 C 0.000000 7 C 1.361177 0.000000 8 H 2.119289 1.084311 0.000000 9 H 1.085470 2.142196 2.470893 0.000000 10 N 2.545604 3.727852 4.592370 2.759930 0.000000 11 O 3.601561 4.640626 5.588461 3.953335 1.213499 12 O 2.735933 4.019893 4.666960 2.462757 1.213279 13 H 2.085860 3.088203 3.996291 2.562971 2.084806 14 H 3.488981 3.926592 5.009776 4.372732 2.759839 15 H 3.922683 3.448071 4.336129 5.006790 4.596720 16 C 4.347377 3.046872 2.790410 5.026952 6.346173 17 H 4.158440 2.873076 2.243259 4.637937 6.393030 18 H 5.410824 4.086886 3.777976 6.092769 7.402829 19 H 4.403465 3.274314 3.148838 5.065622 6.096326 20 C 4.408353 3.193355 3.199973 5.199646 6.526140 21 H 4.554909 3.549020 3.800703 5.408700 6.454269 22 H 5.449149 4.181438 4.060466 6.219113 7.560075 23 H 4.165402 2.981015 2.709850 4.773040 6.513891 24 H 4.529987 3.416528 3.779004 5.504637 6.076104 11 12 13 14 15 11 O 0.000000 12 O 2.189026 0.000000 13 H 2.765225 2.756321 0.000000 14 H 2.460394 3.953900 2.567494 0.000000 15 H 4.667873 5.596569 3.997115 2.477744 0.000000 16 C 7.011577 6.718937 5.936922 5.792939 3.995807 17 H 7.212614 6.587447 5.938274 6.243804 4.724314 18 H 8.021392 7.807434 6.923133 6.647608 4.607527 19 H 6.686689 6.450849 6.050517 5.670395 4.042806 20 C 7.168476 7.076520 5.321354 5.456313 3.585573 21 H 6.999754 7.121113 5.022807 5.088415 3.317179 22 H 8.168490 8.112445 6.406186 6.376606 4.282971 23 H 7.307082 6.899583 5.241922 5.868398 4.336230 24 H 6.454059 6.803787 5.417202 4.609059 2.290369 16 17 18 19 20 16 C 0.000000 17 H 1.094353 0.000000 18 H 1.093831 1.762871 0.000000 19 H 1.094053 1.778650 1.770074 0.000000 20 C 2.560606 2.804966 2.794707 3.524117 0.000000 21 H 3.523158 3.831580 3.785642 4.381938 1.093894 22 H 2.758557 3.086445 2.544042 3.772407 1.094355 23 H 2.824844 2.627682 3.176777 3.829260 1.094428 24 H 2.160704 3.087977 2.440468 2.541258 2.157812 21 22 23 24 21 H 0.000000 22 H 1.773085 0.000000 23 H 1.779817 1.774863 0.000000 24 H 2.512891 2.453881 3.081180 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.742415 0.300658 0.316930 2 6 0 1.274486 0.219980 0.051277 3 6 0 0.469536 1.397490 0.157507 4 6 0 -0.873496 1.356784 -0.064446 5 6 0 -1.515579 0.114846 -0.540308 6 6 0 -0.674634 -1.100512 -0.553747 7 6 0 0.663864 -1.020381 -0.319640 8 1 0 1.273177 -1.915739 -0.372579 9 1 0 -1.159166 -2.043101 -0.788265 10 7 0 -2.929371 -0.131564 0.122568 11 8 0 -3.490673 0.859138 0.542125 12 8 0 -3.326046 -1.277888 0.097316 13 1 0 -1.822242 0.298956 -1.590714 14 1 0 -1.503301 2.230701 0.070208 15 1 0 0.940434 2.325043 0.468296 16 6 0 3.281612 -0.822949 1.226917 17 1 0 3.206271 -1.810130 0.760651 18 1 0 4.341408 -0.633930 1.420748 19 1 0 2.761148 -0.848087 2.188914 20 6 0 3.473090 0.302507 -1.065111 21 1 0 3.131938 1.117823 -1.709687 22 1 0 4.542558 0.438790 -0.877286 23 1 0 3.333695 -0.646596 -1.591936 24 1 0 2.945663 1.266671 0.791866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3759848 0.4658805 0.4325556 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3054780833 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000257 0.000018 -0.000071 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) = -554.985185787 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 0.000077995 0.000477544 0.000115435 2 6 -0.000435557 -0.000096198 -0.000086155 3 6 0.000138732 -0.000045315 0.000073478 4 6 0.000204163 -0.000063031 -0.000218251 5 6 -0.000312574 0.000165751 0.000080451 6 6 0.000033188 -0.000086003 0.000086395 7 6 0.000078364 -0.000053968 -0.000013649 8 1 0.000065278 0.000020189 0.000030850 9 1 -0.000015210 -0.000005345 -0.000020488 10 7 0.000243758 0.000006635 0.000039631 11 8 -0.000218061 0.000013720 -0.000062333 12 8 0.000005613 -0.000006497 -0.000021904 13 1 0.000051663 -0.000043521 0.000020974 14 1 -0.000024627 -0.000012688 -0.000009321 15 1 0.000015018 0.000038924 -0.000033028 16 6 0.000052574 0.000134776 0.000126738 17 1 -0.000108842 -0.000016587 -0.000037568 18 1 0.000087057 -0.000060405 -0.000012748 19 1 -0.000071640 -0.000052989 0.000025058 20 6 0.000099015 -0.000002165 -0.000089174 21 1 0.000000733 -0.000007946 -0.000026335 22 1 -0.000050647 0.000004321 0.000018220 23 1 -0.000046435 -0.000079666 0.000037770 24 1 0.000130439 -0.000229535 -0.000024046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477544 RMS 0.000119664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298974 RMS 0.000069858 Search for a local minimum. Step number 22 out of a maximum of 134 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 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.34D-07 DEPred=-6.37D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 1.33D-02 DXMaxT set to 6.52D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00006 0.00089 0.00248 0.00386 0.00507 Eigenvalues --- 0.01867 0.02043 0.02112 0.02130 0.02138 Eigenvalues --- 0.02154 0.02452 0.03580 0.04307 0.04755 Eigenvalues --- 0.04990 0.05217 0.05365 0.05674 0.05703 Eigenvalues --- 0.06200 0.07208 0.07360 0.13163 0.14190 Eigenvalues --- 0.14810 0.15239 0.15959 0.15988 0.16030 Eigenvalues --- 0.16069 0.16095 0.16153 0.16395 0.18017 Eigenvalues --- 0.18266 0.19043 0.19948 0.22383 0.23397 Eigenvalues --- 0.26693 0.27363 0.28515 0.30260 0.31241 Eigenvalues --- 0.33222 0.33976 0.34056 0.34066 0.34106 Eigenvalues --- 0.34193 0.34206 0.34918 0.35065 0.35152 Eigenvalues --- 0.35237 0.35430 0.37370 0.39957 0.42441 Eigenvalues --- 0.43195 0.45803 0.46919 0.51509 0.83112 Eigenvalues --- 1.19073 Eigenvalue 1 is 5.81D-05 Eigenvector: D3 D1 D4 D2 D5 1 -0.43862 -0.43689 -0.38184 -0.38011 -0.37126 D6 D13 D14 D15 D10 1 -0.31448 -0.09644 -0.09262 -0.08945 -0.08008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.43110446D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78939 0.88632 -1.79323 -1.27987 2.39739 Iteration 1 RMS(Cart)= 0.03876245 RMS(Int)= 0.00045573 Iteration 2 RMS(Cart)= 0.00064406 RMS(Int)= 0.00003314 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82316 -0.00013 0.00023 -0.00130 -0.00107 2.82210 R2 2.91612 -0.00003 0.00410 -0.00830 -0.00420 2.91193 R3 2.95422 -0.00006 -0.00321 0.00624 0.00303 2.95725 R4 2.07014 0.00015 -0.00014 0.00098 0.00084 2.07098 R5 2.70288 0.00007 0.00017 -0.00019 -0.00002 2.70285 R6 2.70497 -0.00008 0.00033 -0.00071 -0.00038 2.70459 R7 2.57354 -0.00013 -0.00009 -0.00025 -0.00033 2.57321 R8 2.05163 0.00003 -0.00002 0.00018 0.00016 2.05178 R9 2.79087 0.00022 0.00259 -0.00397 -0.00138 2.78949 R10 2.05148 -0.00003 -0.00006 0.00008 0.00002 2.05150 R11 2.79300 -0.00004 0.00156 -0.00223 -0.00067 2.79233 R12 2.98728 -0.00004 -0.00394 0.00416 0.00022 2.98750 R13 2.09691 -0.00003 -0.00019 0.00053 0.00033 2.09724 R14 2.57225 0.00002 -0.00030 0.00044 0.00013 2.57238 R15 2.05124 0.00000 -0.00011 0.00020 0.00009 2.05133 R16 2.04905 -0.00007 -0.00004 -0.00026 -0.00030 2.04875 R17 2.29318 -0.00022 0.00009 0.00046 0.00055 2.29373 R18 2.29277 -0.00001 0.00069 -0.00109 -0.00040 2.29236 R19 2.06803 0.00009 -0.00003 0.00049 0.00046 2.06849 R20 2.06704 0.00002 0.00008 -0.00007 0.00000 2.06705 R21 2.06746 0.00004 -0.00015 0.00041 0.00026 2.06772 R22 2.06716 -0.00002 -0.00005 0.00004 0.00000 2.06716 R23 2.06803 -0.00002 -0.00010 0.00011 0.00000 2.06803 R24 2.06817 0.00005 0.00008 0.00004 0.00013 2.06830 A1 1.99201 -0.00013 -0.00998 0.01873 0.00877 2.00078 A2 1.87770 0.00019 0.00986 -0.01905 -0.00915 1.86855 A3 1.88285 -0.00004 0.00013 -0.00119 -0.00080 1.88205 A4 1.93785 -0.00008 -0.00057 0.00070 0.00001 1.93786 A5 1.89821 -0.00001 -0.00254 0.00367 0.00118 1.89939 A6 1.87079 0.00008 0.00360 -0.00428 -0.00061 1.87018 A7 2.08899 -0.00030 0.00108 -0.00357 -0.00245 2.08654 A8 2.10834 0.00025 -0.00124 0.00363 0.00242 2.11077 A9 2.08581 0.00005 0.00012 -0.00018 -0.00005 2.08577 A10 2.11565 -0.00003 -0.00015 0.00034 0.00019 2.11584 A11 2.07204 0.00000 0.00002 -0.00016 -0.00013 2.07191 A12 2.09432 0.00004 0.00015 -0.00015 0.00001 2.09433 A13 2.10180 -0.00001 0.00014 -0.00009 0.00006 2.10186 A14 2.12686 0.00001 0.00055 -0.00066 -0.00011 2.12676 A15 2.05409 0.00000 -0.00072 0.00077 0.00005 2.05414 A16 2.03427 0.00001 -0.00071 0.00078 0.00007 2.03435 A17 1.96579 -0.00003 -0.00145 0.00207 0.00062 1.96640 A18 1.86047 0.00001 -0.00136 0.00186 0.00050 1.86097 A19 1.96546 -0.00001 0.00111 -0.00059 0.00052 1.96598 A20 1.85988 0.00004 0.00158 -0.00383 -0.00225 1.85763 A21 1.74736 0.00000 0.00119 -0.00086 0.00033 1.74768 A22 2.10543 -0.00004 -0.00051 0.00100 0.00048 2.10591 A23 2.05110 0.00005 0.00030 -0.00052 -0.00023 2.05087 A24 2.12612 -0.00001 0.00018 -0.00043 -0.00025 2.12587 A25 2.11187 0.00002 0.00078 -0.00135 -0.00058 2.11130 A26 2.08112 -0.00002 -0.00025 0.00006 -0.00018 2.08094 A27 2.08928 0.00000 -0.00053 0.00132 0.00080 2.09008 A28 2.01684 0.00004 0.00064 -0.00170 -0.00106 2.01579 A29 2.01634 -0.00003 0.00015 0.00108 0.00123 2.01757 A30 2.24890 -0.00001 -0.00077 0.00059 -0.00017 2.24872 A31 1.96223 0.00008 -0.00122 0.00401 0.00278 1.96502 A32 1.89359 -0.00003 -0.00118 0.00207 0.00089 1.89448 A33 1.94875 0.00005 0.00017 -0.00045 -0.00029 1.94847 A34 1.87348 0.00000 0.00188 -0.00363 -0.00176 1.87173 A35 1.89775 -0.00007 0.00007 -0.00075 -0.00068 1.89707 A36 1.88502 -0.00003 0.00042 -0.00158 -0.00116 1.88386 A37 1.95632 0.00005 -0.00080 0.00226 0.00147 1.95778 A38 1.88092 0.00005 0.00097 -0.00139 -0.00043 1.88050 A39 1.94443 -0.00016 0.00119 -0.00493 -0.00375 1.94068 A40 1.88924 -0.00001 -0.00022 0.00115 0.00093 1.89017 A41 1.89969 0.00005 -0.00007 0.00060 0.00052 1.90021 A42 1.89134 0.00002 -0.00112 0.00250 0.00138 1.89273 D1 2.33708 0.00000 -0.05326 0.11391 0.06060 2.39768 D2 -0.81361 0.00004 -0.04480 0.09864 0.05378 -0.75983 D3 -1.78754 -0.00006 -0.05367 0.11326 0.05966 -1.72788 D4 1.34495 -0.00001 -0.04521 0.09798 0.05285 1.39780 D5 0.22550 0.00011 -0.04405 0.09802 0.05396 0.27946 D6 -2.92520 0.00016 -0.03559 0.08274 0.04714 -2.87805 D7 1.14542 0.00011 0.00644 0.01548 0.02193 1.16735 D8 -3.06849 0.00014 0.00725 0.01476 0.02203 -3.04646 D9 -0.99309 0.00010 0.00712 0.01386 0.02100 -0.97209 D10 -0.98036 0.00002 0.00121 0.02635 0.02759 -0.95278 D11 1.08892 0.00005 0.00203 0.02563 0.02768 1.11659 D12 -3.11886 0.00002 0.00190 0.02473 0.02665 -3.09222 D13 -3.03474 -0.00003 -0.00128 0.02892 0.02760 -3.00714 D14 -0.96546 0.00000 -0.00047 0.02819 0.02769 -0.93776 D15 1.10995 -0.00003 -0.00060 0.02730 0.02666 1.13661 D16 0.99012 0.00005 0.00558 -0.00010 0.00544 0.99556 D17 3.06713 0.00010 0.00545 0.00177 0.00718 3.07431 D18 -1.14343 0.00006 0.00539 0.00108 0.00643 -1.13700 D19 -3.10187 -0.00003 -0.00055 0.01066 0.01011 -3.09176 D20 -1.02485 0.00001 -0.00068 0.01253 0.01185 -1.01300 D21 1.04777 -0.00003 -0.00074 0.01184 0.01110 1.05887 D22 -1.03089 -0.00004 -0.00176 0.01290 0.01117 -1.01971 D23 1.04613 0.00001 -0.00189 0.01476 0.01291 1.05904 D24 3.11875 -0.00003 -0.00196 0.01408 0.01217 3.13091 D25 -3.12975 0.00003 0.00789 -0.01718 -0.00931 -3.13906 D26 -0.04026 0.00005 0.00856 -0.01646 -0.00792 -0.04817 D27 0.02083 -0.00001 -0.00049 -0.00212 -0.00261 0.01822 D28 3.11033 0.00000 0.00018 -0.00140 -0.00122 3.10911 D29 3.13371 -0.00004 -0.00833 0.01727 0.00891 -3.14056 D30 0.03795 -0.00002 -0.00845 0.01646 0.00799 0.04595 D31 -0.01698 0.00001 0.00009 0.00200 0.00209 -0.01488 D32 -3.11273 0.00002 -0.00003 0.00119 0.00117 -3.11156 D33 -0.09632 0.00000 -0.00069 0.00288 0.00219 -0.09413 D34 3.07747 0.00000 0.00004 0.00206 0.00210 3.07957 D35 3.09802 -0.00002 -0.00136 0.00216 0.00078 3.09881 D36 -0.01137 -0.00001 -0.00063 0.00133 0.00069 -0.01067 D37 0.16028 0.00003 0.00209 -0.00332 -0.00123 0.15905 D38 2.47078 -0.00001 0.00150 -0.00122 0.00028 2.47106 D39 -1.91289 -0.00002 0.00150 -0.00028 0.00122 -1.91167 D40 -3.01220 0.00003 0.00141 -0.00256 -0.00115 -3.01334 D41 -0.70170 -0.00001 0.00082 -0.00046 0.00036 -0.70133 D42 1.19781 -0.00003 0.00082 0.00048 0.00130 1.19912 D43 -0.15690 -0.00003 -0.00241 0.00310 0.00069 -0.15621 D44 3.01917 -0.00003 -0.00135 0.00185 0.00050 3.01967 D45 -2.46755 0.00002 -0.00066 -0.00021 -0.00087 -2.46842 D46 0.70853 0.00002 0.00040 -0.00146 -0.00106 0.70747 D47 1.91659 0.00001 -0.00342 0.00314 -0.00028 1.91632 D48 -1.19052 0.00001 -0.00236 0.00190 -0.00047 -1.19099 D49 0.41252 0.00001 0.01116 -0.01060 0.00056 0.41308 D50 -2.77497 0.00002 0.01175 -0.01121 0.00054 -2.77444 D51 2.75639 -0.00002 0.00978 -0.00799 0.00179 2.75818 D52 -0.43110 -0.00001 0.01037 -0.00861 0.00177 -0.42933 D53 -1.55754 0.00001 0.01263 -0.01304 -0.00041 -1.55795 D54 1.53816 0.00003 0.01322 -0.01366 -0.00044 1.53772 D55 0.08901 0.00002 0.00145 -0.00264 -0.00119 0.08782 D56 -3.09863 0.00001 0.00158 -0.00186 -0.00029 -3.09892 D57 -3.08857 0.00002 0.00035 -0.00134 -0.00099 -3.08956 D58 0.00697 0.00000 0.00048 -0.00056 -0.00009 0.00689 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.153290 0.001800 NO RMS Displacement 0.038778 0.001200 NO Predicted change in Energy=-1.561939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001153 -0.090627 -0.034363 2 6 0 -0.017934 -0.138702 1.458130 3 6 0 1.203346 0.023101 2.184780 4 6 0 1.225823 -0.017714 3.545665 5 6 0 -0.032461 -0.112570 4.311626 6 6 0 -1.262188 -0.367818 3.533142 7 6 0 -1.243914 -0.325091 2.172688 8 1 0 -2.162788 -0.475386 1.617294 9 1 0 -2.176419 -0.555882 4.087365 10 7 0 0.093501 -1.052941 5.576192 11 8 0 1.218070 -1.198434 6.009163 12 8 0 -0.951442 -1.489926 6.010555 13 1 0 -0.174905 0.868238 4.811030 14 1 0 2.153646 0.047115 4.105560 15 1 0 2.129957 0.132983 1.629639 16 6 0 -0.868623 -1.160285 -0.722672 17 1 0 -1.938335 -1.009798 -0.546000 18 1 0 -0.706512 -1.098336 -1.802651 19 1 0 -0.598282 -2.169842 -0.398698 20 6 0 -0.444207 1.349968 -0.453036 21 1 0 0.193120 2.123054 -0.014000 22 1 0 -0.367597 1.419339 -1.542501 23 1 0 -1.482757 1.542140 -0.165977 24 1 0 1.039794 -0.215553 -0.360937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493389 0.000000 3 C 2.526420 1.430288 0.000000 4 C 3.784406 2.432976 1.361682 0.000000 5 C 4.346174 2.853653 2.463554 1.476134 0.000000 6 C 3.794727 2.430296 2.837209 2.512555 1.477640 7 C 2.544846 1.431210 2.471935 2.842384 2.467354 8 H 2.749300 2.176944 3.449838 3.925654 3.453889 9 H 4.684754 3.427240 3.921461 3.486877 2.200767 10 N 5.693233 4.219798 3.727103 2.544974 1.580915 11 O 6.263571 4.833491 4.014756 2.731846 2.371615 12 O 6.277460 4.839609 4.644234 3.603273 2.372340 13 H 4.942494 3.504355 3.083994 2.085210 1.109811 14 H 4.668100 3.429165 2.143138 1.085606 2.201596 15 H 2.711219 2.171788 1.085756 2.123988 3.453897 16 C 1.540925 2.554056 3.761214 4.889874 5.209705 17 H 2.206415 2.909173 4.288846 5.266673 5.294705 18 H 2.154788 3.468102 4.561226 5.788449 6.229804 19 H 2.194356 2.812498 3.837867 4.849434 5.171041 20 C 1.564911 2.459756 3.381284 4.544135 5.001055 21 H 2.222082 2.706889 3.203903 4.280254 4.874417 22 H 2.165746 3.399050 4.279015 5.522096 6.060517 23 H 2.210258 2.758380 3.879264 4.852405 4.989023 24 H 1.095915 2.105634 2.562105 3.916028 4.795120 6 7 8 9 10 6 C 0.000000 7 C 1.361247 0.000000 8 H 2.119699 1.084150 0.000000 9 H 1.085517 2.142152 2.471419 0.000000 10 N 2.545848 3.728577 4.593178 2.759749 0.000000 11 O 3.601705 4.641404 5.589410 3.953320 1.213790 12 O 2.737383 4.021393 4.668768 2.464076 1.213067 13 H 2.083992 3.086691 3.994616 2.560834 2.085293 14 H 3.488231 3.926569 5.009598 4.371887 2.759906 15 H 3.921834 3.447860 4.335657 5.005979 4.596614 16 C 4.346820 3.036692 2.760324 5.021163 6.372825 17 H 4.184341 2.888306 2.239602 4.661630 6.450695 18 H 5.414159 4.085343 3.768929 6.094847 7.422224 19 H 4.375777 3.229857 3.063182 5.021966 6.117626 20 C 4.416956 3.215553 3.251415 5.219967 6.512657 21 H 4.572153 3.583306 3.868244 5.441746 6.430173 22 H 5.454941 4.196856 4.098414 6.234479 7.549873 23 H 4.168941 3.002158 2.777212 4.793097 6.495502 24 H 4.526163 3.412708 3.773253 5.499748 6.070106 11 12 13 14 15 11 O 0.000000 12 O 2.189006 0.000000 13 H 2.765327 2.757319 0.000000 14 H 2.459756 3.953868 2.567894 0.000000 15 H 4.667381 5.596542 3.996779 2.477523 0.000000 16 C 7.047932 6.741800 5.934476 5.822692 4.024598 17 H 7.277956 6.647774 5.944281 6.284774 4.752931 18 H 8.046022 7.826846 6.920318 6.663296 4.619774 19 H 6.730784 6.454884 6.045696 5.725063 4.106147 20 C 7.142656 7.078156 5.292918 5.406206 3.527734 21 H 6.954228 7.117507 4.999092 5.012380 3.226959 22 H 8.148295 8.115008 6.380298 6.335634 4.237329 23 H 7.275820 6.901106 5.189915 5.805562 4.273366 24 H 6.447946 6.795951 5.422115 4.610776 2.296154 16 17 18 19 20 16 C 0.000000 17 H 1.094597 0.000000 18 H 1.093834 1.761930 0.000000 19 H 1.094189 1.778522 1.769442 0.000000 20 C 2.560117 2.794559 2.807927 3.523600 0.000000 21 H 3.522758 3.826341 3.792883 4.382153 1.093892 22 H 2.752745 3.059565 2.553669 3.774085 1.094357 23 H 2.826689 2.619992 3.202089 3.822992 1.094495 24 H 2.159959 3.087770 2.430520 2.550287 2.159073 21 22 23 24 21 H 0.000000 22 H 1.773678 0.000000 23 H 1.780203 1.775805 0.000000 24 H 2.511235 2.459617 3.080707 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.741728 0.284800 0.336016 2 6 0 1.273936 0.207145 0.071884 3 6 0 0.472299 1.385578 0.191878 4 6 0 -0.869418 1.353135 -0.038168 5 6 0 -1.513310 0.120868 -0.534043 6 6 0 -0.676865 -1.096947 -0.560615 7 6 0 0.660791 -1.025729 -0.318548 8 1 0 1.267300 -1.922192 -0.380851 9 1 0 -1.163813 -2.034245 -0.811023 10 7 0 -2.932181 -0.129403 0.116698 11 8 0 -3.491991 0.858593 0.545373 12 8 0 -3.333667 -1.273331 0.074650 13 1 0 -1.812368 0.319354 -1.584209 14 1 0 -1.496535 2.227685 0.104756 15 1 0 0.944915 2.306898 0.518481 16 6 0 3.308670 -0.886293 1.161586 17 1 0 3.267224 -1.838722 0.623716 18 1 0 4.361158 -0.681821 1.378226 19 1 0 2.784053 -0.998942 2.115177 20 6 0 3.453453 0.388556 -1.053814 21 1 0 3.100052 1.244772 -1.635710 22 1 0 4.524912 0.515954 -0.871162 23 1 0 3.308378 -0.523189 -1.641685 24 1 0 2.937537 1.221490 0.870153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3846364 0.4662551 0.4313813 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3641768474 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.10D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.015956 -0.000878 -0.000241 Ang= -1.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985207034 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.000308575 0.000591519 0.000113195 2 6 -0.000580338 -0.000091997 -0.000092640 3 6 0.000312542 0.000055629 0.000190312 4 6 0.000670170 -0.000119149 -0.000391106 5 6 -0.000784187 0.000365812 0.000370689 6 6 -0.000214848 -0.000340543 0.000049213 7 6 0.000152446 0.000023516 0.000002215 8 1 -0.000011613 0.000002184 0.000032583 9 1 -0.000006039 -0.000024670 -0.000032142 10 7 0.000890039 0.000097347 0.000066156 11 8 -0.000513161 0.000002337 -0.000132365 12 8 -0.000223383 -0.000003794 -0.000072289 13 1 0.000165229 -0.000116180 0.000059886 14 1 -0.000040554 -0.000051778 -0.000025432 15 1 -0.000009691 0.000055883 -0.000018977 16 6 -0.000116321 -0.000362047 0.000052667 17 1 0.000031242 0.000176453 0.000087231 18 1 0.000048744 -0.000033814 -0.000002503 19 1 -0.000068180 -0.000087631 -0.000081684 20 6 0.000002082 0.000007652 -0.000131699 21 1 0.000014720 -0.000074983 -0.000020466 22 1 -0.000054331 -0.000025893 0.000018381 23 1 0.000016307 -0.000007690 -0.000056511 24 1 0.000010551 -0.000038163 0.000015287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890039 RMS 0.000238047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652208 RMS 0.000128119 Search for a local minimum. Step number 23 out of a maximum of 134 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 15 16 17 18 19 20 21 22 23 DE= -2.12D-05 DEPred=-1.56D-06 R= 1.36D+01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.0973D+00 4.7858D-01 Trust test= 1.36D+01 RLast= 1.60D-01 DXMaxT set to 6.52D-01 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00045 0.00087 0.00250 0.00260 0.00511 Eigenvalues --- 0.01871 0.02065 0.02110 0.02120 0.02136 Eigenvalues --- 0.02155 0.02507 0.03512 0.04245 0.04633 Eigenvalues --- 0.04909 0.05187 0.05350 0.05575 0.05757 Eigenvalues --- 0.05827 0.07189 0.07300 0.13287 0.13999 Eigenvalues --- 0.15160 0.15443 0.15972 0.15987 0.16058 Eigenvalues --- 0.16072 0.16093 0.16135 0.17066 0.17533 Eigenvalues --- 0.18154 0.19000 0.20035 0.22263 0.23402 Eigenvalues --- 0.26773 0.27343 0.28447 0.30290 0.31930 Eigenvalues --- 0.33483 0.33980 0.34055 0.34072 0.34105 Eigenvalues --- 0.34191 0.34208 0.34961 0.35093 0.35147 Eigenvalues --- 0.35178 0.35311 0.37872 0.40716 0.42659 Eigenvalues --- 0.43968 0.46058 0.46878 0.55032 0.83882 Eigenvalues --- 1.19443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.98739685D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75423 -0.21052 0.00723 0.79305 -0.34398 Iteration 1 RMS(Cart)= 0.01318029 RMS(Int)= 0.00004728 Iteration 2 RMS(Cart)= 0.00007484 RMS(Int)= 0.00000845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82210 0.00001 0.00044 -0.00012 0.00032 2.82241 R2 2.91193 0.00024 0.00255 -0.00040 0.00215 2.91407 R3 2.95725 -0.00003 -0.00228 0.00126 -0.00102 2.95624 R4 2.07098 0.00001 -0.00031 -0.00004 -0.00035 2.07063 R5 2.70285 0.00031 -0.00016 0.00061 0.00046 2.70331 R6 2.70459 0.00000 0.00011 0.00020 0.00031 2.70491 R7 2.57321 -0.00013 0.00020 -0.00028 -0.00007 2.57313 R8 2.05178 0.00001 -0.00006 0.00000 -0.00006 2.05172 R9 2.78949 0.00065 0.00017 0.00139 0.00157 2.79106 R10 2.05150 -0.00005 0.00000 -0.00005 -0.00004 2.05146 R11 2.79233 0.00015 0.00000 0.00096 0.00096 2.79330 R12 2.98750 -0.00015 0.00079 -0.00067 0.00013 2.98762 R13 2.09724 -0.00010 -0.00013 -0.00037 -0.00050 2.09674 R14 2.57238 0.00003 -0.00005 -0.00010 -0.00015 2.57224 R15 2.05133 -0.00001 -0.00002 -0.00006 -0.00008 2.05125 R16 2.04875 -0.00001 0.00013 -0.00001 0.00012 2.04886 R17 2.29373 -0.00052 -0.00023 -0.00004 -0.00027 2.29346 R18 2.29236 0.00017 -0.00001 0.00038 0.00038 2.29274 R19 2.06849 0.00000 -0.00014 -0.00011 -0.00024 2.06825 R20 2.06705 0.00001 0.00004 -0.00004 0.00000 2.06705 R21 2.06772 0.00004 -0.00007 -0.00004 -0.00011 2.06760 R22 2.06716 -0.00005 0.00001 -0.00008 -0.00007 2.06709 R23 2.06803 -0.00002 -0.00003 0.00002 -0.00001 2.06802 R24 2.06830 -0.00003 -0.00004 -0.00007 -0.00011 2.06818 A1 2.00078 -0.00031 -0.00679 0.00309 -0.00369 1.99709 A2 1.86855 0.00039 0.00651 -0.00233 0.00419 1.87274 A3 1.88205 -0.00002 0.00063 -0.00044 0.00025 1.88230 A4 1.93786 -0.00011 -0.00022 -0.00024 -0.00049 1.93737 A5 1.89939 0.00013 -0.00100 0.00102 0.00003 1.89942 A6 1.87018 -0.00006 0.00135 -0.00142 -0.00005 1.87013 A7 2.08654 -0.00022 0.00133 -0.00087 0.00047 2.08701 A8 2.11077 0.00014 -0.00136 0.00094 -0.00041 2.11035 A9 2.08577 0.00008 0.00007 -0.00007 0.00000 2.08576 A10 2.11584 -0.00004 -0.00014 0.00011 -0.00003 2.11581 A11 2.07191 0.00000 0.00009 -0.00013 -0.00003 2.07188 A12 2.09433 0.00004 0.00006 -0.00004 0.00002 2.09435 A13 2.10186 -0.00008 0.00001 0.00006 0.00007 2.10193 A14 2.12676 0.00004 -0.00004 0.00017 0.00013 2.12689 A15 2.05414 0.00003 0.00002 -0.00021 -0.00019 2.05396 A16 2.03435 0.00003 0.00008 -0.00036 -0.00028 2.03407 A17 1.96640 0.00000 -0.00039 -0.00132 -0.00170 1.96470 A18 1.86097 -0.00002 0.00020 0.00033 0.00053 1.86150 A19 1.96598 -0.00011 -0.00034 -0.00009 -0.00043 1.96555 A20 1.85763 0.00013 0.00098 0.00172 0.00270 1.86033 A21 1.74768 -0.00003 -0.00045 0.00008 -0.00037 1.74731 A22 2.10591 -0.00010 -0.00019 0.00000 -0.00019 2.10572 A23 2.05087 0.00009 0.00015 0.00012 0.00027 2.05114 A24 2.12587 0.00002 0.00004 -0.00012 -0.00008 2.12579 A25 2.11130 0.00010 0.00016 0.00028 0.00044 2.11173 A26 2.08094 -0.00002 0.00000 0.00006 0.00006 2.08100 A27 2.09008 -0.00008 -0.00015 -0.00037 -0.00053 2.08955 A28 2.01579 0.00026 0.00020 0.00044 0.00064 2.01643 A29 2.01757 -0.00031 -0.00038 -0.00012 -0.00050 2.01707 A30 2.24872 0.00006 0.00018 -0.00030 -0.00013 2.24860 A31 1.96502 -0.00032 -0.00172 -0.00055 -0.00227 1.96274 A32 1.89448 0.00000 -0.00064 0.00034 -0.00030 1.89418 A33 1.94847 0.00025 0.00042 0.00043 0.00085 1.94932 A34 1.87173 0.00012 0.00123 -0.00052 0.00072 1.87244 A35 1.89707 0.00005 0.00026 0.00045 0.00071 1.89778 A36 1.88386 -0.00009 0.00057 -0.00019 0.00038 1.88424 A37 1.95778 -0.00006 -0.00075 0.00005 -0.00070 1.95708 A38 1.88050 -0.00001 0.00070 -0.00085 -0.00014 1.88035 A39 1.94068 0.00003 0.00164 -0.00007 0.00156 1.94225 A40 1.89017 0.00004 -0.00038 0.00015 -0.00023 1.88994 A41 1.90021 0.00004 -0.00030 0.00031 0.00001 1.90023 A42 1.89273 -0.00004 -0.00098 0.00043 -0.00055 1.89218 D1 2.39768 -0.00002 -0.03790 0.01743 -0.02049 2.37719 D2 -0.75983 0.00009 -0.03334 0.01710 -0.01625 -0.77608 D3 -1.72788 -0.00007 -0.03793 0.01745 -0.02045 -1.74833 D4 1.39780 0.00003 -0.03336 0.01712 -0.01621 1.38158 D5 0.27946 0.00004 -0.03272 0.01443 -0.01829 0.26117 D6 -2.87805 0.00014 -0.02815 0.01410 -0.01405 -2.89210 D7 1.16735 0.00015 -0.00856 0.00260 -0.00595 1.16140 D8 -3.04646 0.00010 -0.00849 0.00185 -0.00664 -3.05310 D9 -0.97209 0.00013 -0.00795 0.00210 -0.00585 -0.97794 D10 -0.95278 -0.00005 -0.01202 0.00360 -0.00841 -0.96119 D11 1.11659 -0.00010 -0.01195 0.00285 -0.00910 1.10750 D12 -3.09222 -0.00007 -0.01140 0.00310 -0.00831 -3.10052 D13 -3.00714 0.00001 -0.01293 0.00485 -0.00808 -3.01522 D14 -0.93776 -0.00004 -0.01285 0.00410 -0.00877 -0.94653 D15 1.13661 0.00000 -0.01231 0.00434 -0.00798 1.12863 D16 0.99556 0.00013 -0.00055 0.00102 0.00047 0.99603 D17 3.07431 0.00013 -0.00100 0.00068 -0.00032 3.07399 D18 -1.13700 0.00010 -0.00081 0.00064 -0.00018 -1.13717 D19 -3.09176 -0.00007 -0.00470 0.00313 -0.00157 -3.09333 D20 -1.01300 -0.00007 -0.00515 0.00279 -0.00236 -1.01537 D21 1.05887 -0.00010 -0.00496 0.00274 -0.00222 1.05665 D22 -1.01971 -0.00001 -0.00521 0.00336 -0.00184 -1.02156 D23 1.05904 -0.00001 -0.00567 0.00302 -0.00264 1.05640 D24 3.13091 -0.00004 -0.00548 0.00298 -0.00249 3.12842 D25 -3.13906 0.00013 0.00442 0.00068 0.00509 -3.13397 D26 -0.04817 0.00009 0.00483 -0.00050 0.00432 -0.04385 D27 0.01822 0.00002 -0.00008 0.00099 0.00091 0.01913 D28 3.10911 -0.00002 0.00033 -0.00019 0.00015 3.10926 D29 -3.14056 -0.00011 -0.00446 -0.00068 -0.00515 3.13747 D30 0.04595 -0.00006 -0.00464 0.00024 -0.00441 0.04154 D31 -0.01488 -0.00001 0.00010 -0.00101 -0.00091 -0.01579 D32 -3.11156 0.00004 -0.00007 -0.00010 -0.00017 -3.11173 D33 -0.09413 -0.00006 -0.00003 -0.00034 -0.00038 -0.09451 D34 3.07957 -0.00006 0.00014 -0.00099 -0.00085 3.07872 D35 3.09881 -0.00002 -0.00045 0.00086 0.00040 3.09920 D36 -0.01067 -0.00002 -0.00029 0.00021 -0.00007 -0.01075 D37 0.15905 0.00010 0.00014 -0.00032 -0.00018 0.15887 D38 2.47106 -0.00003 -0.00071 -0.00221 -0.00291 2.46815 D39 -1.91167 -0.00007 -0.00130 -0.00254 -0.00384 -1.91551 D40 -3.01334 0.00010 -0.00002 0.00030 0.00028 -3.01306 D41 -0.70133 -0.00003 -0.00087 -0.00159 -0.00246 -0.70379 D42 1.19912 -0.00007 -0.00146 -0.00192 -0.00338 1.19574 D43 -0.15621 -0.00007 -0.00010 0.00031 0.00021 -0.15600 D44 3.01967 -0.00007 -0.00013 0.00014 0.00001 3.01968 D45 -2.46842 0.00000 0.00077 0.00276 0.00353 -2.46489 D46 0.70747 0.00001 0.00074 0.00259 0.00332 0.71079 D47 1.91632 0.00001 0.00092 0.00177 0.00270 1.91901 D48 -1.19099 0.00002 0.00089 0.00161 0.00249 -1.18849 D49 0.41308 0.00000 0.00076 0.00571 0.00647 0.41955 D50 -2.77444 0.00003 0.00075 0.00594 0.00669 -2.76775 D51 2.75818 -0.00006 0.00015 0.00380 0.00395 2.76213 D52 -0.42933 -0.00003 0.00014 0.00403 0.00417 -0.42517 D53 -1.55795 0.00004 0.00091 0.00578 0.00669 -1.55126 D54 1.53772 0.00007 0.00090 0.00601 0.00690 1.54462 D55 0.08782 0.00004 -0.00001 0.00039 0.00038 0.08820 D56 -3.09892 -0.00001 0.00017 -0.00052 -0.00035 -3.09927 D57 -3.08956 0.00003 0.00002 0.00057 0.00059 -3.08896 D58 0.00689 -0.00001 0.00020 -0.00034 -0.00014 0.00675 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.049555 0.001800 NO RMS Displacement 0.013189 0.001200 NO Predicted change in Energy=-1.798560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002461 -0.083717 -0.033468 2 6 0 -0.016723 -0.129796 1.459254 3 6 0 1.206225 0.020260 2.186096 4 6 0 1.228814 -0.025094 3.546797 5 6 0 -0.030599 -0.112251 4.313414 6 6 0 -1.262899 -0.354891 3.533998 7 6 0 -1.244154 -0.307891 2.173769 8 1 0 -2.164475 -0.449162 1.618282 9 1 0 -2.178675 -0.537374 4.087452 10 7 0 0.089602 -1.061505 5.571973 11 8 0 1.212395 -1.214276 6.006641 12 8 0 -0.958167 -1.497663 6.000880 13 1 0 -0.163296 0.866266 4.819370 14 1 0 2.157259 0.029974 4.106664 15 1 0 2.133510 0.124030 1.630962 16 6 0 -0.858272 -1.165992 -0.715939 17 1 0 -1.928121 -1.027085 -0.531574 18 1 0 -0.703855 -1.102391 -1.796948 19 1 0 -0.573747 -2.171951 -0.393121 20 6 0 -0.456483 1.349533 -0.460588 21 1 0 0.172994 2.130785 -0.024785 22 1 0 -0.378364 1.413695 -1.550258 23 1 0 -1.497298 1.534309 -0.177134 24 1 0 1.041913 -0.200780 -0.359745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493556 0.000000 3 C 2.527118 1.430531 0.000000 4 C 3.784927 2.433138 1.361644 0.000000 5 C 4.347102 2.854248 2.464300 1.476963 0.000000 6 C 3.794929 2.430676 2.837984 2.513476 1.478150 7 C 2.544838 1.431376 2.472286 2.842667 2.467605 8 H 2.749080 2.177182 3.450274 3.925993 3.454081 9 H 4.684563 3.427474 3.922200 3.487939 2.201367 10 N 5.690750 4.218275 3.725751 2.544266 1.580981 11 O 6.262988 4.833793 4.015057 2.732262 2.372026 12 O 6.271794 4.835674 4.641256 3.601926 2.372191 13 H 4.947724 3.507705 3.086331 2.086129 1.109547 14 H 4.668701 3.429358 2.143161 1.085584 2.202202 15 H 2.711984 2.171960 1.085725 2.123943 3.454670 16 C 1.542060 2.552131 3.753819 4.881444 5.204787 17 H 2.205720 2.902062 4.278643 5.253888 5.283126 18 H 2.155561 3.467124 4.557784 5.783718 6.226571 19 H 2.195925 2.812822 3.824455 4.835408 5.166125 20 C 1.564374 2.463249 3.396543 4.559491 5.010917 21 H 2.221075 2.710828 3.226434 4.303344 4.888009 22 H 2.165161 3.401516 4.291029 5.534718 6.068946 23 H 2.210865 2.763895 3.896953 4.871457 5.002738 24 H 1.095728 2.105827 2.560696 3.914954 4.795470 6 7 8 9 10 6 C 0.000000 7 C 1.361170 0.000000 8 H 2.119363 1.084211 0.000000 9 H 1.085475 2.142002 2.470786 0.000000 10 N 2.545958 3.727550 4.592113 2.761086 0.000000 11 O 3.602719 4.641883 5.589843 3.954850 1.213647 12 O 2.735743 4.017975 4.664944 2.464346 1.213266 13 H 2.086272 3.089677 3.997754 2.562745 2.084867 14 H 3.489060 3.926811 5.009890 4.372936 2.759287 15 H 3.922563 3.448160 4.336056 5.006668 4.595064 16 C 4.345523 3.039022 2.769223 5.021074 6.359813 17 H 4.174116 2.881654 2.238691 4.651665 6.428505 18 H 5.412049 4.085309 3.771460 6.092659 7.411629 19 H 4.381655 3.242389 3.089361 5.032213 6.103726 20 C 4.417249 3.210501 3.236393 5.216419 6.519441 21 H 4.572232 3.576183 3.849617 5.436902 6.443707 22 H 5.455269 4.193069 4.086572 6.231497 7.554587 23 H 4.170914 2.997420 2.757317 4.789867 6.504517 24 H 4.527377 3.414128 3.775606 5.501185 6.069021 11 12 13 14 15 11 O 0.000000 12 O 2.188990 0.000000 13 H 2.762389 2.759700 0.000000 14 H 2.459846 3.953177 2.567549 0.000000 15 H 4.667556 5.593257 3.999021 2.477601 0.000000 16 C 7.034421 6.725744 5.937399 5.812165 4.015328 17 H 7.255766 6.620816 5.944071 6.270642 4.743255 18 H 8.036202 7.811981 6.924123 6.657391 4.615768 19 H 6.713002 6.440938 6.047255 5.705692 4.086279 20 C 7.154252 7.078755 5.310128 5.425188 3.547464 21 H 6.974803 7.124169 5.017761 5.041783 3.257635 22 H 8.157418 8.113683 6.396725 6.351758 4.253576 23 H 7.289460 6.902997 5.214489 5.828356 4.294283 24 H 6.448807 6.792626 5.423499 4.609343 2.293469 16 17 18 19 20 16 C 0.000000 17 H 1.094468 0.000000 18 H 1.093834 1.762291 0.000000 19 H 1.094129 1.778824 1.769638 0.000000 20 C 2.560177 2.796259 2.803387 3.524081 0.000000 21 H 3.522775 3.826703 3.789835 4.382559 1.093856 22 H 2.753396 3.065431 2.549017 3.772797 1.094349 23 H 2.826711 2.621445 3.194611 3.825697 1.094434 24 H 2.160836 3.087621 2.434371 2.548918 2.158432 21 22 23 24 21 H 0.000000 22 H 1.773495 0.000000 23 H 1.780132 1.775396 0.000000 24 H 2.510660 2.457852 3.080824 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.740911 0.289338 0.331901 2 6 0 1.273677 0.211534 0.063793 3 6 0 0.470677 1.389419 0.182948 4 6 0 -0.871296 1.354950 -0.045073 5 6 0 -1.514794 0.120543 -0.538601 6 6 0 -0.676239 -1.096446 -0.564857 7 6 0 0.661551 -1.022637 -0.324744 8 1 0 1.269024 -1.918555 -0.386566 9 1 0 -1.161867 -2.034929 -0.813195 10 7 0 -2.930341 -0.130527 0.119194 11 8 0 -3.492639 0.857711 0.543630 12 8 0 -3.327286 -1.276544 0.086146 13 1 0 -1.819428 0.318024 -1.587073 14 1 0 -1.499488 2.228683 0.097957 15 1 0 0.942546 2.311650 0.507951 16 6 0 3.296085 -0.870906 1.182526 17 1 0 3.244947 -1.832455 0.662266 18 1 0 4.350453 -0.672284 1.395432 19 1 0 2.769954 -0.959754 2.137728 20 6 0 3.463617 0.364694 -1.053481 21 1 0 3.117693 1.211547 -1.653229 22 1 0 4.533983 0.492165 -0.864625 23 1 0 3.321013 -0.556734 -1.626560 24 1 0 2.937840 1.234060 0.850880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3799569 0.4662827 0.4318678 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3243000152 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003954 0.000435 0.000059 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985208076 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 0.000095571 0.000377365 0.000034519 2 6 -0.000340032 -0.000168792 0.000009766 3 6 0.000117128 0.000044330 0.000046524 4 6 0.000214297 -0.000047115 -0.000184357 5 6 -0.000381011 0.000111393 0.000048070 6 6 0.000091887 -0.000107291 0.000178164 7 6 0.000118409 0.000034159 -0.000062259 8 1 0.000029906 0.000022236 0.000021333 9 1 -0.000005138 -0.000028229 -0.000015925 10 7 0.000420966 -0.000070668 0.000167591 11 8 -0.000379411 0.000050681 -0.000146732 12 8 -0.000023722 0.000051864 -0.000073257 13 1 0.000061708 -0.000026310 -0.000007472 14 1 -0.000028751 -0.000044364 -0.000007831 15 1 -0.000003105 0.000052256 -0.000028747 16 6 0.000003473 0.000011741 0.000110962 17 1 -0.000053675 0.000036914 -0.000011146 18 1 0.000063650 -0.000039281 -0.000003529 19 1 -0.000056904 -0.000046837 0.000000215 20 6 0.000061383 -0.000002848 -0.000097864 21 1 0.000004307 -0.000024822 -0.000005064 22 1 -0.000044176 -0.000001931 0.000017960 23 1 -0.000029567 -0.000051884 0.000012044 24 1 0.000062807 -0.000132563 -0.000002965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420966 RMS 0.000123481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410257 RMS 0.000067379 Search for a local minimum. Step number 24 out of a maximum of 134 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 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.04D-06 DEPred=-1.80D-06 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 5.40D-02 DXNew= 1.0973D+00 1.6204D-01 Trust test= 5.79D-01 RLast= 5.40D-02 DXMaxT set to 6.52D-01 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00037 0.00083 0.00192 0.00262 0.00570 Eigenvalues --- 0.01699 0.01997 0.02115 0.02122 0.02135 Eigenvalues --- 0.02147 0.02448 0.03588 0.04204 0.04389 Eigenvalues --- 0.04958 0.05206 0.05280 0.05371 0.05686 Eigenvalues --- 0.05791 0.06790 0.07240 0.13191 0.14097 Eigenvalues --- 0.15086 0.15231 0.15746 0.15948 0.15993 Eigenvalues --- 0.16016 0.16080 0.16113 0.16430 0.16466 Eigenvalues --- 0.18157 0.18953 0.20018 0.22223 0.23422 Eigenvalues --- 0.26364 0.27106 0.27780 0.29858 0.30234 Eigenvalues --- 0.33196 0.33927 0.34045 0.34057 0.34107 Eigenvalues --- 0.34156 0.34199 0.34357 0.35027 0.35138 Eigenvalues --- 0.35183 0.35278 0.36468 0.39275 0.42246 Eigenvalues --- 0.43447 0.45445 0.46772 0.48832 0.82750 Eigenvalues --- 1.15557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.36942076D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.30386 -0.06191 -3.93843 2.08138 0.61510 Iteration 1 RMS(Cart)= 0.02031014 RMS(Int)= 0.00016646 Iteration 2 RMS(Cart)= 0.00021118 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82241 -0.00005 -0.00055 0.00027 -0.00029 2.82213 R2 2.91407 0.00000 -0.00043 -0.00033 -0.00076 2.91331 R3 2.95624 -0.00005 0.00053 0.00098 0.00151 2.95775 R4 2.07063 0.00008 0.00041 -0.00020 0.00021 2.07083 R5 2.70331 0.00006 0.00045 0.00032 0.00077 2.70408 R6 2.70491 -0.00011 -0.00041 0.00000 -0.00041 2.70449 R7 2.57313 -0.00008 -0.00034 -0.00008 -0.00042 2.57271 R8 2.05172 0.00002 0.00007 -0.00003 0.00004 2.05176 R9 2.79106 0.00022 0.00046 0.00099 0.00145 2.79251 R10 2.05146 -0.00003 -0.00006 -0.00005 -0.00011 2.05134 R11 2.79330 -0.00014 -0.00022 0.00028 0.00006 2.79336 R12 2.98762 -0.00006 0.00183 -0.00205 -0.00022 2.98740 R13 2.09674 -0.00003 -0.00036 0.00002 -0.00034 2.09640 R14 2.57224 0.00004 0.00008 0.00002 0.00009 2.57233 R15 2.05125 0.00000 0.00001 -0.00004 -0.00002 2.05123 R16 2.04886 -0.00004 -0.00011 -0.00003 -0.00013 2.04873 R17 2.29346 -0.00041 -0.00036 -0.00014 -0.00050 2.29296 R18 2.29274 -0.00002 -0.00003 0.00028 0.00025 2.29299 R19 2.06825 0.00005 0.00027 -0.00013 0.00014 2.06838 R20 2.06705 0.00001 0.00006 -0.00004 0.00002 2.06706 R21 2.06760 0.00003 0.00023 -0.00005 0.00018 2.06778 R22 2.06709 -0.00002 -0.00013 -0.00008 -0.00021 2.06688 R23 2.06802 -0.00002 -0.00008 -0.00003 -0.00011 2.06791 R24 2.06818 0.00002 -0.00004 0.00000 -0.00004 2.06814 A1 1.99709 -0.00014 -0.00063 0.00274 0.00212 1.99921 A2 1.87274 0.00018 -0.00052 -0.00139 -0.00189 1.87084 A3 1.88230 -0.00003 0.00053 -0.00113 -0.00054 1.88177 A4 1.93737 -0.00007 -0.00099 0.00010 -0.00091 1.93646 A5 1.89942 0.00003 0.00050 0.00085 0.00136 1.90078 A6 1.87013 0.00004 0.00118 -0.00150 -0.00030 1.86984 A7 2.08701 -0.00018 -0.00104 -0.00051 -0.00155 2.08546 A8 2.11035 0.00014 0.00083 0.00055 0.00139 2.11174 A9 2.08576 0.00004 0.00021 -0.00005 0.00016 2.08592 A10 2.11581 -0.00005 -0.00022 0.00003 -0.00019 2.11562 A11 2.07188 0.00000 -0.00009 -0.00016 -0.00025 2.07163 A12 2.09435 0.00005 0.00033 0.00004 0.00036 2.09472 A13 2.10193 -0.00002 0.00008 -0.00014 -0.00006 2.10187 A14 2.12689 0.00002 -0.00013 0.00040 0.00026 2.12715 A15 2.05396 0.00000 0.00007 -0.00026 -0.00020 2.05376 A16 2.03407 0.00002 0.00004 -0.00019 -0.00015 2.03392 A17 1.96470 0.00004 -0.00055 0.00044 -0.00011 1.96459 A18 1.86150 -0.00002 0.00130 -0.00123 0.00008 1.86157 A19 1.96555 -0.00009 -0.00150 0.00035 -0.00115 1.96440 A20 1.86033 0.00005 0.00176 -0.00013 0.00164 1.86197 A21 1.74731 0.00000 -0.00075 0.00072 -0.00003 1.74729 A22 2.10572 -0.00004 0.00006 -0.00010 -0.00004 2.10569 A23 2.05114 0.00004 0.00020 0.00003 0.00023 2.05137 A24 2.12579 0.00000 -0.00023 0.00006 -0.00017 2.12563 A25 2.11173 0.00004 -0.00002 0.00021 0.00019 2.11193 A26 2.08100 -0.00002 -0.00029 0.00015 -0.00014 2.08086 A27 2.08955 -0.00002 0.00029 -0.00042 -0.00013 2.08943 A28 2.01643 0.00007 0.00044 0.00048 0.00092 2.01735 A29 2.01707 -0.00014 -0.00057 -0.00032 -0.00089 2.01618 A30 2.24860 0.00007 0.00013 -0.00016 -0.00003 2.24857 A31 1.96274 -0.00002 -0.00074 -0.00046 -0.00119 1.96155 A32 1.89418 -0.00003 0.00000 0.00024 0.00024 1.89442 A33 1.94932 0.00008 0.00134 0.00046 0.00180 1.95112 A34 1.87244 0.00003 -0.00006 -0.00050 -0.00056 1.87188 A35 1.89778 -0.00002 0.00009 0.00033 0.00041 1.89819 A36 1.88424 -0.00003 -0.00069 -0.00010 -0.00080 1.88344 A37 1.95708 0.00000 0.00032 -0.00064 -0.00032 1.95676 A38 1.88035 0.00004 0.00024 -0.00062 -0.00038 1.87997 A39 1.94225 -0.00009 -0.00230 0.00082 -0.00148 1.94077 A40 1.88994 0.00001 0.00086 0.00023 0.00109 1.89103 A41 1.90023 0.00005 0.00066 0.00008 0.00074 1.90097 A42 1.89218 0.00000 0.00030 0.00013 0.00043 1.89261 D1 2.37719 0.00001 0.01633 0.01400 0.03032 2.40751 D2 -0.77608 0.00004 0.01760 0.01285 0.03043 -0.74565 D3 -1.74833 -0.00004 0.01418 0.01494 0.02915 -1.71918 D4 1.38158 -0.00001 0.01545 0.01379 0.02926 1.41084 D5 0.26117 0.00008 0.01564 0.01195 0.02759 0.28875 D6 -2.89210 0.00011 0.01691 0.01079 0.02770 -2.86441 D7 1.16140 0.00010 0.01393 0.00514 0.01907 1.18047 D8 -3.05310 0.00010 0.01341 0.00440 0.01781 -3.03530 D9 -0.97794 0.00009 0.01336 0.00471 0.01807 -0.95987 D10 -0.96119 0.00001 0.01583 0.00489 0.02073 -0.94046 D11 1.10750 0.00001 0.01531 0.00415 0.01947 1.12696 D12 -3.10052 0.00000 0.01526 0.00446 0.01972 -3.08080 D13 -3.01522 -0.00001 0.01466 0.00614 0.02079 -2.99443 D14 -0.94653 -0.00001 0.01414 0.00540 0.01953 -0.92700 D15 1.12863 -0.00002 0.01409 0.00571 0.01979 1.14842 D16 0.99603 0.00005 0.01013 -0.00317 0.00696 1.00299 D17 3.07399 0.00008 0.01153 -0.00366 0.00786 3.08185 D18 -1.13717 0.00006 0.01072 -0.00341 0.00730 -1.12988 D19 -3.09333 -0.00004 0.00831 -0.00062 0.00770 -3.08563 D20 -1.01537 -0.00001 0.00971 -0.00111 0.00860 -1.00676 D21 1.05665 -0.00004 0.00890 -0.00086 0.00804 1.06469 D22 -1.02156 -0.00003 0.00908 -0.00044 0.00865 -1.01291 D23 1.05640 0.00001 0.01049 -0.00093 0.00956 1.06596 D24 3.12842 -0.00002 0.00967 -0.00068 0.00899 3.13742 D25 -3.13397 0.00006 0.00184 0.00143 0.00326 -3.13072 D26 -0.04385 0.00005 0.00211 -0.00050 0.00161 -0.04224 D27 0.01913 0.00002 0.00058 0.00256 0.00314 0.02227 D28 3.10926 0.00001 0.00085 0.00064 0.00149 3.11075 D29 3.13747 -0.00004 -0.00155 -0.00101 -0.00257 3.13490 D30 0.04154 -0.00003 -0.00124 0.00054 -0.00071 0.04083 D31 -0.01579 -0.00001 -0.00030 -0.00217 -0.00247 -0.01826 D32 -3.11173 0.00000 0.00001 -0.00062 -0.00061 -3.11234 D33 -0.09451 -0.00003 0.00011 -0.00228 -0.00217 -0.09668 D34 3.07872 -0.00003 -0.00029 -0.00216 -0.00245 3.07627 D35 3.09920 -0.00002 -0.00015 -0.00033 -0.00048 3.09872 D36 -0.01075 -0.00002 -0.00055 -0.00021 -0.00076 -0.01151 D37 0.15887 0.00004 -0.00099 0.00155 0.00056 0.15944 D38 2.46815 -0.00002 -0.00379 0.00235 -0.00144 2.46670 D39 -1.91551 -0.00001 -0.00422 0.00274 -0.00149 -1.91700 D40 -3.01306 0.00004 -0.00061 0.00145 0.00084 -3.01222 D41 -0.70379 -0.00002 -0.00341 0.00224 -0.00117 -0.70496 D42 1.19574 -0.00001 -0.00384 0.00263 -0.00121 1.19452 D43 -0.15600 -0.00003 0.00127 -0.00118 0.00009 -0.15591 D44 3.01968 -0.00002 0.00030 -0.00095 -0.00065 3.01902 D45 -2.46489 -0.00002 0.00364 -0.00202 0.00162 -2.46327 D46 0.71079 -0.00002 0.00267 -0.00179 0.00088 0.71167 D47 1.91901 -0.00001 0.00426 -0.00296 0.00130 1.92031 D48 -1.18849 -0.00001 0.00328 -0.00273 0.00055 -1.18794 D49 0.41955 0.00000 -0.00322 0.00040 -0.00282 0.41673 D50 -2.76775 0.00000 -0.00317 0.00045 -0.00272 -2.77047 D51 2.76213 -0.00001 -0.00518 0.00089 -0.00429 2.75785 D52 -0.42517 -0.00001 -0.00513 0.00094 -0.00419 -0.42935 D53 -1.55126 0.00001 -0.00411 0.00126 -0.00285 -1.55411 D54 1.54462 0.00001 -0.00406 0.00130 -0.00275 1.54187 D55 0.08820 0.00002 -0.00064 0.00156 0.00092 0.08912 D56 -3.09927 0.00000 -0.00096 0.00001 -0.00095 -3.10022 D57 -3.08896 0.00002 0.00038 0.00132 0.00170 -3.08726 D58 0.00675 0.00000 0.00006 -0.00023 -0.00017 0.00658 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.090039 0.001800 NO RMS Displacement 0.020314 0.001200 NO Predicted change in Energy=-4.735789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001447 -0.090848 -0.032933 2 6 0 -0.019888 -0.132972 1.459726 3 6 0 1.200934 0.036468 2.186683 4 6 0 1.224024 -0.008181 3.547177 5 6 0 -0.034860 -0.112147 4.314050 6 6 0 -1.263469 -0.372340 3.534409 7 6 0 -1.244857 -0.326184 2.174099 8 1 0 -2.162783 -0.481422 1.618516 9 1 0 -2.176804 -0.567661 4.087490 10 7 0 0.097532 -1.060948 5.571580 11 8 0 1.221994 -1.202839 6.004880 12 8 0 -0.945474 -1.508063 6.001186 13 1 0 -0.180048 0.863919 4.820914 14 1 0 2.151425 0.059278 4.107300 15 1 0 2.126545 0.153018 1.631254 16 6 0 -0.875091 -1.159161 -0.716375 17 1 0 -1.943662 -0.990637 -0.549718 18 1 0 -0.703607 -1.111380 -1.795635 19 1 0 -0.621394 -2.168908 -0.379662 20 6 0 -0.435815 1.349642 -0.461375 21 1 0 0.209591 2.120853 -0.031299 22 1 0 -0.363912 1.408961 -1.551690 23 1 0 -1.471598 1.551488 -0.171291 24 1 0 1.039818 -0.222903 -0.357292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493405 0.000000 3 C 2.526198 1.430938 0.000000 4 C 3.784007 2.433175 1.361422 0.000000 5 C 4.347186 2.854439 2.464744 1.477733 0.000000 6 C 3.795415 2.430658 2.838445 2.514040 1.478181 7 C 2.545515 1.431157 2.472564 2.842859 2.467650 8 H 2.750222 2.176840 3.450452 3.926087 3.454030 9 H 4.685083 3.427300 3.922646 3.488637 2.201532 10 N 5.688663 4.216902 3.725499 2.544703 1.580864 11 O 6.259508 4.831698 4.014343 2.732676 2.372382 12 O 6.270227 4.834505 4.641452 3.602572 2.371545 13 H 4.950187 3.509562 3.087225 2.086716 1.109368 14 H 4.667598 3.429462 2.143064 1.085523 2.202720 15 H 2.710172 2.172185 1.085744 2.123979 3.455341 16 C 1.541657 2.553400 3.763928 4.889674 5.206477 17 H 2.204572 2.911076 4.293172 5.271053 5.298255 18 H 2.155390 3.467294 4.561106 5.786056 6.226872 19 H 2.196926 2.808949 3.843266 4.847099 5.158025 20 C 1.565174 2.462066 3.378696 4.546123 5.010217 21 H 2.221474 2.712111 3.201073 4.285715 4.891636 22 H 2.165534 3.400667 4.278775 5.525240 6.068686 23 H 2.210491 2.757731 3.872693 4.850355 4.995015 24 H 1.095838 2.105378 2.562233 3.914704 4.794646 6 7 8 9 10 6 C 0.000000 7 C 1.361220 0.000000 8 H 2.119272 1.084140 0.000000 9 H 1.085462 2.141938 2.470519 0.000000 10 N 2.544910 3.726226 4.590380 2.760155 0.000000 11 O 3.601456 4.639910 5.587249 3.953690 1.213383 12 O 2.734223 4.016598 4.663006 2.462268 1.213398 13 H 2.087399 3.091245 3.999567 2.564053 2.084626 14 H 3.489412 3.926905 5.009870 4.373444 2.759981 15 H 3.923034 3.448285 4.336014 5.007123 4.595299 16 C 4.340402 3.030746 2.751217 5.012130 6.363491 17 H 4.186293 2.889465 2.237980 4.662292 6.453038 18 H 5.410083 4.082679 3.765962 6.089096 7.410817 19 H 4.354293 3.210301 3.035820 4.993870 6.096040 20 C 4.429054 3.226246 3.265143 5.234430 6.518584 21 H 4.593494 3.600998 3.888687 5.466937 6.444274 22 H 5.463574 4.203367 4.106055 6.244514 7.553433 23 H 4.180507 3.012957 2.795329 4.808879 6.501349 24 H 4.524687 3.411502 3.771909 5.497417 6.061496 11 12 13 14 15 11 O 0.000000 12 O 2.188856 0.000000 13 H 2.763872 2.757756 0.000000 14 H 2.461217 3.954003 2.567578 0.000000 15 H 4.667458 5.593996 3.999960 2.477944 0.000000 16 C 7.040948 6.726984 5.936119 5.823421 4.030260 17 H 7.282113 6.646687 5.949236 6.289665 4.757223 18 H 8.035194 7.810651 6.924929 6.660803 4.620826 19 H 6.715188 6.423158 6.036457 5.725920 4.121443 20 C 7.146743 7.084555 5.310736 5.406629 3.518053 21 H 6.964721 7.134008 5.027492 5.014859 3.211102 22 H 8.150972 8.117461 6.398512 6.338196 4.232128 23 H 7.279206 6.909205 5.202207 5.801666 4.260460 24 H 6.439774 6.784044 5.429831 4.609542 2.297087 16 17 18 19 20 16 C 0.000000 17 H 1.094540 0.000000 18 H 1.093842 1.761994 0.000000 19 H 1.094225 1.779223 1.769210 0.000000 20 C 2.559703 2.785375 2.812222 3.524388 0.000000 21 H 3.521982 3.819245 3.793961 4.383371 1.093746 22 H 2.748509 3.042635 2.554803 3.773737 1.094292 23 H 2.828525 2.613131 3.212346 3.821990 1.094412 24 H 2.161572 3.086680 2.428529 2.558722 2.158986 21 22 23 24 21 H 0.000000 22 H 1.774059 0.000000 23 H 1.780497 1.775608 0.000000 24 H 2.507736 2.461712 3.080628 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.739068 0.280293 0.343234 2 6 0 1.272911 0.206012 0.069143 3 6 0 0.472462 1.385603 0.193358 4 6 0 -0.869184 1.355250 -0.035845 5 6 0 -1.514898 0.124809 -0.538601 6 6 0 -0.678579 -1.093586 -0.571822 7 6 0 0.659069 -1.023847 -0.329424 8 1 0 1.264671 -1.920638 -0.395537 9 1 0 -1.165555 -2.029703 -0.826316 10 7 0 -2.930370 -0.129123 0.117973 11 8 0 -3.490430 0.855437 0.553028 12 8 0 -3.329428 -1.274157 0.073443 13 1 0 -1.819747 0.330472 -1.585246 14 1 0 -1.496067 2.228895 0.112893 15 1 0 0.946256 2.304633 0.524633 16 6 0 3.300253 -0.905923 1.152350 17 1 0 3.272576 -1.844482 0.589892 18 1 0 4.348176 -0.700565 1.389368 19 1 0 2.762882 -1.044843 2.095357 20 6 0 3.462273 0.406936 -1.039049 21 1 0 3.117855 1.276690 -1.605781 22 1 0 4.532877 0.524014 -0.845204 23 1 0 3.316640 -0.492226 -1.645709 24 1 0 2.930634 1.208088 0.894015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3809481 0.4667293 0.4314666 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3477231503 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.13D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008434 -0.000108 0.000082 Ang= -0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985218698 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.000095624 0.000206721 0.000003877 2 6 -0.000079602 -0.000056314 0.000045053 3 6 -0.000047057 -0.000022144 -0.000049201 4 6 -0.000137125 -0.000001877 0.000039133 5 6 0.000060446 -0.000074235 -0.000154018 6 6 0.000170933 0.000070426 0.000140660 7 6 0.000034728 -0.000003126 -0.000068419 8 1 0.000001187 -0.000000785 0.000008315 9 1 0.000001950 -0.000010726 0.000002834 10 7 -0.000026550 -0.000089989 0.000108980 11 8 -0.000072533 0.000048031 -0.000076860 12 8 0.000055132 0.000021880 -0.000001412 13 1 -0.000018907 0.000034976 -0.000040910 14 1 0.000002419 -0.000001689 0.000006596 15 1 0.000012848 0.000011321 -0.000014692 16 6 0.000047986 0.000073209 0.000053421 17 1 -0.000058854 -0.000048875 0.000009947 18 1 0.000011027 0.000002923 0.000002691 19 1 -0.000004899 0.000004062 0.000010638 20 6 0.000100745 -0.000180021 0.000003033 21 1 -0.000007342 0.000036448 -0.000010337 22 1 -0.000005982 0.000018672 0.000000988 23 1 -0.000003302 0.000003012 -0.000012009 24 1 0.000058380 -0.000041900 -0.000008308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206721 RMS 0.000063457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176078 RMS 0.000039887 Search for a local minimum. Step number 25 out of a maximum of 134 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 16 17 18 19 20 21 22 23 24 25 DE= -1.06D-05 DEPred=-4.74D-06 R= 2.24D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-02 DXNew= 1.0973D+00 2.8887D-01 Trust test= 2.24D+00 RLast= 9.63D-02 DXMaxT set to 6.52D-01 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00035 0.00114 0.00176 0.00262 0.00624 Eigenvalues --- 0.01465 0.01968 0.02110 0.02124 0.02135 Eigenvalues --- 0.02150 0.02426 0.03653 0.04071 0.04305 Eigenvalues --- 0.05005 0.05117 0.05225 0.05386 0.05654 Eigenvalues --- 0.05793 0.06729 0.07236 0.11878 0.14229 Eigenvalues --- 0.15067 0.15305 0.15697 0.15939 0.15985 Eigenvalues --- 0.16024 0.16078 0.16114 0.16348 0.16523 Eigenvalues --- 0.18192 0.18928 0.19995 0.22081 0.23466 Eigenvalues --- 0.26458 0.26832 0.27683 0.29184 0.30223 Eigenvalues --- 0.33099 0.33896 0.34036 0.34056 0.34118 Eigenvalues --- 0.34152 0.34203 0.34261 0.35027 0.35156 Eigenvalues --- 0.35194 0.35278 0.35975 0.39705 0.42057 Eigenvalues --- 0.43722 0.45297 0.46760 0.48553 0.82350 Eigenvalues --- 1.13335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.33856762D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91920 0.24682 0.05805 -0.27358 0.04952 Iteration 1 RMS(Cart)= 0.00520140 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82213 -0.00005 -0.00016 -0.00005 -0.00021 2.82191 R2 2.91331 -0.00006 -0.00053 0.00001 -0.00052 2.91279 R3 2.95775 -0.00013 0.00040 -0.00052 -0.00012 2.95763 R4 2.07083 0.00006 0.00011 0.00016 0.00027 2.07110 R5 2.70408 -0.00009 0.00001 -0.00013 -0.00012 2.70396 R6 2.70449 -0.00006 0.00000 -0.00015 -0.00015 2.70434 R7 2.57271 -0.00002 -0.00005 -0.00001 -0.00006 2.57265 R8 2.05176 0.00002 0.00002 0.00004 0.00006 2.05182 R9 2.79251 -0.00014 -0.00017 -0.00034 -0.00051 2.79200 R10 2.05134 0.00000 0.00001 0.00000 0.00001 2.05135 R11 2.79336 -0.00018 0.00000 -0.00047 -0.00047 2.79288 R12 2.98740 0.00003 0.00011 0.00017 0.00028 2.98768 R13 2.09640 0.00001 0.00002 0.00010 0.00011 2.09652 R14 2.57233 0.00005 0.00000 0.00012 0.00012 2.57246 R15 2.05123 0.00000 0.00001 0.00002 0.00003 2.05125 R16 2.04873 0.00000 -0.00004 -0.00002 -0.00005 2.04867 R17 2.29296 -0.00010 0.00011 -0.00010 0.00000 2.29297 R18 2.29299 -0.00005 -0.00005 -0.00009 -0.00014 2.29285 R19 2.06838 0.00005 0.00005 0.00014 0.00019 2.06857 R20 2.06706 0.00000 0.00000 0.00001 0.00001 2.06707 R21 2.06778 0.00000 0.00003 0.00002 0.00005 2.06783 R22 2.06688 0.00002 0.00000 0.00002 0.00003 2.06691 R23 2.06791 0.00000 0.00001 -0.00002 -0.00002 2.06790 R24 2.06814 0.00000 0.00001 0.00000 0.00001 2.06815 A1 1.99921 -0.00008 0.00120 -0.00089 0.00030 1.99951 A2 1.87084 0.00009 -0.00123 0.00115 -0.00008 1.87077 A3 1.88177 -0.00001 -0.00008 -0.00028 -0.00037 1.88139 A4 1.93646 0.00001 -0.00001 0.00018 0.00017 1.93664 A5 1.90078 0.00001 0.00017 -0.00022 -0.00005 1.90073 A6 1.86984 -0.00002 -0.00013 0.00012 -0.00001 1.86982 A7 2.08546 -0.00011 -0.00034 -0.00033 -0.00068 2.08479 A8 2.11174 0.00011 0.00036 0.00028 0.00063 2.11237 A9 2.08592 0.00000 -0.00002 0.00006 0.00004 2.08597 A10 2.11562 -0.00001 0.00005 -0.00006 -0.00001 2.11561 A11 2.07163 0.00000 -0.00001 0.00002 0.00001 2.07163 A12 2.09472 0.00001 -0.00002 0.00005 0.00003 2.09475 A13 2.10187 0.00002 0.00003 -0.00006 -0.00004 2.10183 A14 2.12715 0.00000 -0.00003 0.00004 0.00002 2.12717 A15 2.05376 -0.00002 0.00000 0.00001 0.00002 2.05378 A16 2.03392 0.00001 -0.00001 0.00014 0.00013 2.03404 A17 1.96459 0.00000 -0.00012 0.00028 0.00016 1.96475 A18 1.86157 -0.00001 0.00020 -0.00025 -0.00005 1.86152 A19 1.96440 0.00000 0.00011 0.00012 0.00023 1.96463 A20 1.86197 -0.00003 -0.00018 -0.00044 -0.00062 1.86135 A21 1.74729 0.00002 0.00001 0.00005 0.00005 1.74734 A22 2.10569 0.00002 0.00008 -0.00003 0.00005 2.10574 A23 2.05137 -0.00001 -0.00002 0.00007 0.00004 2.05141 A24 2.12563 -0.00001 -0.00005 -0.00004 -0.00009 2.12553 A25 2.11193 -0.00004 -0.00007 -0.00012 -0.00019 2.11173 A26 2.08086 0.00002 -0.00002 0.00007 0.00006 2.08092 A27 2.08943 0.00001 0.00010 0.00004 0.00014 2.08957 A28 2.01735 -0.00010 -0.00019 -0.00021 -0.00040 2.01695 A29 2.01618 0.00007 0.00024 0.00011 0.00035 2.01653 A30 2.24857 0.00003 -0.00005 0.00010 0.00005 2.24862 A31 1.96155 0.00008 0.00034 0.00021 0.00054 1.96209 A32 1.89442 -0.00002 0.00013 -0.00010 0.00003 1.89445 A33 1.95112 -0.00003 -0.00006 0.00006 -0.00001 1.95112 A34 1.87188 -0.00001 -0.00023 0.00017 -0.00007 1.87182 A35 1.89819 -0.00003 -0.00006 -0.00023 -0.00030 1.89789 A36 1.88344 0.00001 -0.00013 -0.00010 -0.00023 1.88321 A37 1.95676 0.00005 0.00024 0.00011 0.00035 1.95711 A38 1.87997 0.00002 -0.00009 0.00019 0.00010 1.88007 A39 1.94077 0.00000 -0.00047 -0.00002 -0.00049 1.94027 A40 1.89103 -0.00003 0.00008 -0.00003 0.00006 1.89109 A41 1.90097 -0.00002 0.00006 -0.00005 0.00001 1.90098 A42 1.89261 -0.00002 0.00019 -0.00021 -0.00003 1.89258 D1 2.40751 -0.00002 0.00784 -0.00046 0.00738 2.41489 D2 -0.74565 -0.00001 0.00700 0.00031 0.00731 -0.73834 D3 -1.71918 0.00001 0.00772 0.00003 0.00775 -1.71143 D4 1.41084 0.00002 0.00688 0.00080 0.00768 1.41852 D5 0.28875 0.00002 0.00691 0.00060 0.00751 0.29627 D6 -2.86441 0.00003 0.00607 0.00138 0.00744 -2.85696 D7 1.18047 0.00003 0.00231 0.00013 0.00244 1.18291 D8 -3.03530 0.00005 0.00231 0.00039 0.00271 -3.03259 D9 -0.95987 0.00003 0.00220 0.00024 0.00243 -0.95744 D10 -0.94046 -0.00004 0.00306 -0.00088 0.00219 -0.93827 D11 1.12696 -0.00002 0.00306 -0.00061 0.00245 1.12942 D12 -3.08080 -0.00003 0.00295 -0.00077 0.00218 -3.07862 D13 -2.99443 -0.00003 0.00312 -0.00099 0.00213 -2.99230 D14 -0.92700 0.00000 0.00312 -0.00073 0.00239 -0.92461 D15 1.14842 -0.00002 0.00300 -0.00088 0.00212 1.15054 D16 1.00299 0.00002 0.00074 0.00002 0.00076 1.00375 D17 3.08185 0.00002 0.00092 0.00018 0.00110 3.08296 D18 -1.12988 0.00001 0.00082 0.00003 0.00085 -1.12903 D19 -3.08563 -0.00002 0.00138 -0.00018 0.00120 -3.08443 D20 -1.00676 -0.00001 0.00157 -0.00002 0.00155 -1.00522 D21 1.06469 -0.00002 0.00147 -0.00017 0.00129 1.06598 D22 -1.01291 -0.00001 0.00150 -0.00027 0.00123 -1.01167 D23 1.06596 0.00000 0.00169 -0.00011 0.00158 1.06754 D24 3.13742 -0.00001 0.00159 -0.00027 0.00132 3.13874 D25 -3.13072 0.00000 -0.00146 0.00054 -0.00092 -3.13163 D26 -0.04224 0.00001 -0.00117 0.00078 -0.00038 -0.04262 D27 0.02227 0.00000 -0.00063 -0.00022 -0.00085 0.02142 D28 3.11075 0.00001 -0.00034 0.00002 -0.00032 3.11043 D29 3.13490 -0.00001 0.00132 -0.00054 0.00079 3.13569 D30 0.04083 0.00000 0.00111 -0.00046 0.00065 0.04148 D31 -0.01826 0.00000 0.00048 0.00023 0.00071 -0.01755 D32 -3.11234 0.00000 0.00026 0.00031 0.00057 -3.11176 D33 -0.09668 0.00001 0.00057 -0.00017 0.00040 -0.09628 D34 3.07627 0.00001 0.00049 0.00012 0.00061 3.07688 D35 3.09872 0.00000 0.00027 -0.00041 -0.00014 3.09858 D36 -0.01151 0.00000 0.00019 -0.00012 0.00007 -0.01144 D37 0.15944 -0.00001 -0.00035 0.00054 0.00019 0.15963 D38 2.46670 0.00001 -0.00032 0.00116 0.00084 2.46754 D39 -1.91700 0.00002 -0.00026 0.00121 0.00094 -1.91605 D40 -3.01222 -0.00001 -0.00027 0.00027 -0.00001 -3.01223 D41 -0.70496 0.00000 -0.00024 0.00089 0.00064 -0.70432 D42 1.19452 0.00002 -0.00019 0.00093 0.00075 1.19527 D43 -0.15591 0.00000 0.00019 -0.00053 -0.00034 -0.15625 D44 3.01902 0.00000 0.00017 -0.00051 -0.00034 3.01868 D45 -2.46327 -0.00001 0.00027 -0.00122 -0.00095 -2.46422 D46 0.71167 -0.00001 0.00024 -0.00120 -0.00095 0.71072 D47 1.92031 -0.00002 0.00031 -0.00109 -0.00078 1.91953 D48 -1.18794 -0.00002 0.00028 -0.00107 -0.00078 -1.18872 D49 0.41673 -0.00001 0.00120 -0.00084 0.00036 0.41709 D50 -2.77047 -0.00001 0.00122 -0.00085 0.00037 -2.77010 D51 2.75785 0.00001 0.00117 -0.00024 0.00093 2.75878 D52 -0.42935 0.00001 0.00119 -0.00025 0.00094 -0.42841 D53 -1.55411 0.00000 0.00102 -0.00068 0.00034 -1.55378 D54 1.54187 -0.00001 0.00104 -0.00069 0.00035 1.54222 D55 0.08912 0.00000 -0.00027 0.00014 -0.00013 0.08899 D56 -3.10022 0.00000 -0.00006 0.00007 0.00001 -3.10022 D57 -3.08726 0.00000 -0.00024 0.00012 -0.00012 -3.08739 D58 0.00658 0.00000 -0.00003 0.00004 0.00001 0.00659 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.019432 0.001800 NO RMS Displacement 0.005201 0.001200 NO Predicted change in Energy=-5.276278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000823 -0.092428 -0.032877 2 6 0 -0.021148 -0.134894 1.459650 3 6 0 1.199148 0.038603 2.186411 4 6 0 1.222396 -0.005025 3.546903 5 6 0 -0.035931 -0.112607 4.313677 6 6 0 -1.263506 -0.377608 3.534502 7 6 0 -1.245325 -0.332208 2.174095 8 1 0 -2.162697 -0.491034 1.618669 9 1 0 -2.176091 -0.575873 4.087801 10 7 0 0.099674 -1.059180 5.572725 11 8 0 1.224672 -1.195722 6.006360 12 8 0 -0.941464 -1.509984 6.002792 13 1 0 -0.184833 0.863731 4.819070 14 1 0 2.149548 0.066082 4.106992 15 1 0 2.124360 0.157962 1.630851 16 6 0 -0.879496 -1.156662 -0.717199 17 1 0 -1.947783 -0.983011 -0.553341 18 1 0 -0.705224 -1.110906 -1.796104 19 1 0 -0.631677 -2.167418 -0.379053 20 6 0 -0.429978 1.350064 -0.460893 21 1 0 0.218943 2.118519 -0.031138 22 1 0 -0.358636 1.409221 -1.551246 23 1 0 -1.464718 1.556159 -0.170045 24 1 0 1.038990 -0.228745 -0.356607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493292 0.000000 3 C 2.525547 1.430875 0.000000 4 C 3.783478 2.433083 1.361390 0.000000 5 C 4.346756 2.854152 2.464456 1.477465 0.000000 6 C 3.795530 2.430510 2.838177 2.513698 1.477931 7 C 2.545802 1.431075 2.472468 2.842762 2.467523 8 H 2.750874 2.176777 3.450340 3.925958 3.453898 9 H 4.685366 3.427159 3.922385 3.488288 2.201346 10 N 5.689214 4.217379 3.725734 2.544740 1.581010 11 O 6.259988 4.832184 4.014502 2.732525 2.372222 12 O 6.271098 4.835080 4.641671 3.602580 2.371870 13 H 4.948747 3.508526 3.086606 2.086490 1.109428 14 H 4.666975 3.429393 2.143047 1.085526 2.202491 15 H 2.709261 2.172160 1.085777 2.123996 3.455086 16 C 1.541380 2.553320 3.765683 4.891501 5.206857 17 H 2.204787 2.912620 4.295708 5.274324 5.301004 18 H 2.155173 3.467058 4.561626 5.786745 6.226876 19 H 2.196697 2.807975 3.847083 4.850429 5.157410 20 C 1.565111 2.461855 3.373752 4.541920 5.009112 21 H 2.221680 2.712556 3.194429 4.280039 4.890838 22 H 2.165549 3.400541 4.274969 5.521854 6.067735 23 H 2.210082 2.756712 3.866787 4.844954 4.992992 24 H 1.095981 2.105110 2.562043 3.914215 4.793797 6 7 8 9 10 6 C 0.000000 7 C 1.361286 0.000000 8 H 2.119393 1.084111 0.000000 9 H 1.085477 2.141954 2.470625 0.000000 10 N 2.545025 3.726687 4.590825 2.760017 0.000000 11 O 3.601447 4.640345 5.587727 3.953515 1.213385 12 O 2.734674 4.017264 4.663712 2.462531 1.213323 13 H 2.086761 3.090438 3.998738 2.563655 2.084833 14 H 3.489060 3.926817 5.009750 4.373057 2.759813 15 H 3.922800 3.448211 4.335921 5.006895 4.595558 16 C 4.339511 3.028719 2.746988 5.010639 6.366429 17 H 4.188700 2.890657 2.237377 4.664556 6.459610 18 H 5.409693 4.081736 3.764193 6.088518 7.412839 19 H 4.349545 3.203611 3.024100 4.987085 6.098092 20 C 4.432021 3.230789 3.273613 5.239157 6.518400 21 H 4.598053 3.607381 3.899210 5.473718 6.443235 22 H 5.465929 4.206775 4.112659 6.248407 7.553410 23 H 4.183732 3.018121 2.806719 4.814651 6.501286 24 H 4.523757 3.410755 3.771115 5.496363 6.060438 11 12 13 14 15 11 O 0.000000 12 O 2.188817 0.000000 13 H 2.763641 2.758299 0.000000 14 H 2.460720 3.953783 2.567613 0.000000 15 H 4.667652 5.594211 3.999403 2.477973 0.000000 16 C 7.045232 6.729559 5.934208 5.826065 4.032955 17 H 7.289678 6.653816 5.948214 6.293443 4.759713 18 H 8.038044 7.812673 6.923188 6.661949 4.621752 19 H 6.720397 6.423094 6.033906 5.731347 4.128298 20 C 7.144527 7.086659 5.307978 5.400754 3.510149 21 H 6.960393 7.135888 5.026137 5.006381 3.199470 22 H 8.149233 8.119417 6.395990 6.333298 4.225714 23 H 7.276926 6.912232 5.197002 5.794505 4.252019 24 H 6.438702 6.782753 5.429446 4.609119 2.297294 16 17 18 19 20 16 C 0.000000 17 H 1.094643 0.000000 18 H 1.093847 1.762037 0.000000 19 H 1.094250 1.779138 1.769084 0.000000 20 C 2.559577 2.784873 2.813347 3.524210 0.000000 21 H 3.521939 3.819278 3.794519 4.383360 1.093760 22 H 2.747851 3.040391 2.555606 3.773716 1.094284 23 H 2.828650 2.612977 3.214676 3.821343 1.094419 24 H 2.161398 3.086816 2.427476 2.559313 2.159023 21 22 23 24 21 H 0.000000 22 H 1.774099 0.000000 23 H 1.780521 1.775591 0.000000 24 H 2.507599 2.462408 3.080461 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.739036 0.278069 0.345140 2 6 0 1.272964 0.203880 0.071184 3 6 0 0.473096 1.383563 0.197525 4 6 0 -0.868429 1.354363 -0.032351 5 6 0 -1.514437 0.125352 -0.537432 6 6 0 -0.679111 -1.093378 -0.572170 7 6 0 0.658575 -1.025012 -0.329225 8 1 0 1.263631 -1.922055 -0.396442 9 1 0 -1.166632 -2.028808 -0.828204 10 7 0 -2.931044 -0.128539 0.117058 11 8 0 -3.490762 0.856131 0.552311 12 8 0 -3.330999 -1.273119 0.070967 13 1 0 -1.817782 0.332702 -1.584245 14 1 0 -1.494873 2.228150 0.117413 15 1 0 0.947317 2.301800 0.530490 16 6 0 3.302836 -0.913877 1.143417 17 1 0 3.278992 -1.847465 0.572377 18 1 0 4.349758 -0.707458 1.383928 19 1 0 2.764756 -1.063476 2.084413 20 6 0 3.461143 0.418466 -1.036316 21 1 0 3.115730 1.293119 -1.594870 22 1 0 4.531817 0.534407 -0.842223 23 1 0 3.315596 -0.475259 -1.650991 24 1 0 2.929042 1.201459 0.904089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3826952 0.4667416 0.4312472 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3575801555 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001992 -0.000062 0.000009 Ang= -0.23 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) = -554.985219573 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 -0.000041184 0.000107016 -0.000029066 2 6 -0.000044783 -0.000033312 0.000047258 3 6 -0.000000274 0.000021030 -0.000007059 4 6 0.000012788 0.000001478 0.000002799 5 6 -0.000031682 -0.000037706 -0.000006655 6 6 0.000043681 0.000002218 0.000052936 7 6 0.000036584 0.000025269 -0.000033526 8 1 -0.000015290 -0.000001100 0.000012160 9 1 0.000005049 -0.000008566 0.000003254 10 7 0.000084953 -0.000028184 0.000053715 11 8 -0.000069061 0.000025311 -0.000048543 12 8 -0.000018630 0.000017220 -0.000010831 13 1 0.000008641 0.000013373 -0.000020593 14 1 0.000000689 -0.000007489 0.000003252 15 1 -0.000002587 0.000004977 -0.000001419 16 6 -0.000004783 -0.000004945 -0.000010872 17 1 0.000002123 -0.000015896 0.000011577 18 1 -0.000014978 0.000003306 0.000000126 19 1 0.000005691 0.000000874 -0.000000128 20 6 0.000039911 -0.000130170 0.000009244 21 1 -0.000004546 0.000007234 -0.000001568 22 1 0.000003023 0.000008007 -0.000001681 23 1 0.000004547 0.000025662 -0.000022849 24 1 0.000000119 0.000004392 -0.000001530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130170 RMS 0.000031581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086926 RMS 0.000018585 Search for a local minimum. Step number 26 out of a maximum of 134 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 17 18 19 20 21 22 23 24 25 26 DE= -8.75D-07 DEPred=-5.28D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 2.05D-02 DXMaxT set to 6.52D-01 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 -1 1 0 Eigenvalues --- 0.00026 0.00116 0.00219 0.00265 0.00605 Eigenvalues --- 0.01545 0.01958 0.02103 0.02122 0.02136 Eigenvalues --- 0.02149 0.02396 0.03366 0.04009 0.04367 Eigenvalues --- 0.05018 0.05092 0.05226 0.05365 0.05666 Eigenvalues --- 0.05832 0.06834 0.07241 0.10985 0.14298 Eigenvalues --- 0.15022 0.15416 0.15736 0.15958 0.15989 Eigenvalues --- 0.16011 0.16085 0.16138 0.16400 0.16819 Eigenvalues --- 0.18230 0.18732 0.19962 0.22047 0.23491 Eigenvalues --- 0.24888 0.26871 0.28007 0.29430 0.31024 Eigenvalues --- 0.33676 0.33889 0.34036 0.34056 0.34152 Eigenvalues --- 0.34164 0.34243 0.34255 0.35033 0.35153 Eigenvalues --- 0.35186 0.35278 0.35987 0.39768 0.42259 Eigenvalues --- 0.43955 0.45164 0.46872 0.47776 0.82016 Eigenvalues --- 1.11830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.17720881D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48187 -0.47844 -0.41406 -0.03444 0.44508 Iteration 1 RMS(Cart)= 0.00672637 RMS(Int)= 0.00002103 Iteration 2 RMS(Cart)= 0.00002480 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82191 0.00005 0.00024 0.00014 0.00038 2.82229 R2 2.91279 0.00001 0.00073 -0.00023 0.00050 2.91328 R3 2.95763 -0.00009 -0.00099 0.00000 -0.00098 2.95665 R4 2.07110 0.00000 -0.00010 0.00006 -0.00004 2.07106 R5 2.70396 0.00001 -0.00023 0.00015 -0.00008 2.70388 R6 2.70434 -0.00002 -0.00004 -0.00005 -0.00008 2.70426 R7 2.57265 0.00001 0.00015 -0.00004 0.00010 2.57276 R8 2.05182 0.00000 -0.00002 0.00000 -0.00002 2.05180 R9 2.79200 0.00000 -0.00027 0.00018 -0.00008 2.79192 R10 2.05135 0.00000 0.00001 0.00000 0.00001 2.05135 R11 2.79288 -0.00005 -0.00033 0.00006 -0.00027 2.79261 R12 2.98768 -0.00001 -0.00002 -0.00023 -0.00024 2.98743 R13 2.09652 0.00000 0.00011 -0.00001 0.00010 2.09661 R14 2.57246 0.00003 0.00006 0.00004 0.00010 2.57256 R15 2.05125 0.00000 0.00001 0.00000 0.00000 2.05126 R16 2.04867 0.00001 0.00006 -0.00001 0.00005 2.04873 R17 2.29297 -0.00009 -0.00013 -0.00004 -0.00018 2.29279 R18 2.29285 0.00001 -0.00004 0.00007 0.00003 2.29287 R19 2.06857 -0.00001 -0.00001 0.00000 -0.00001 2.06856 R20 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R21 2.06783 0.00000 -0.00004 0.00002 -0.00002 2.06781 R22 2.06691 0.00000 0.00004 -0.00001 0.00003 2.06694 R23 2.06790 0.00000 0.00000 0.00001 0.00000 2.06790 R24 2.06815 -0.00001 0.00000 0.00000 -0.00001 2.06815 A1 1.99951 -0.00003 -0.00224 0.00098 -0.00125 1.99826 A2 1.87077 0.00005 0.00231 -0.00038 0.00193 1.87270 A3 1.88139 -0.00001 0.00007 -0.00027 -0.00019 1.88121 A4 1.93664 0.00000 0.00028 0.00016 0.00043 1.93707 A5 1.90073 0.00001 -0.00056 -0.00014 -0.00069 1.90004 A6 1.86982 -0.00003 0.00028 -0.00046 -0.00017 1.86965 A7 2.08479 -0.00004 0.00057 -0.00037 0.00020 2.08499 A8 2.11237 0.00005 -0.00060 0.00041 -0.00019 2.11218 A9 2.08597 -0.00001 0.00004 -0.00004 0.00000 2.08597 A10 2.11561 0.00001 -0.00008 0.00007 -0.00001 2.11560 A11 2.07163 0.00000 0.00008 -0.00004 0.00004 2.07167 A12 2.09475 0.00000 0.00000 -0.00005 -0.00005 2.09469 A13 2.10183 -0.00001 -0.00007 -0.00007 -0.00014 2.10169 A14 2.12717 0.00001 0.00000 0.00006 0.00007 2.12723 A15 2.05378 0.00000 0.00006 0.00001 0.00007 2.05384 A16 2.03404 0.00001 0.00014 -0.00003 0.00012 2.03416 A17 1.96475 0.00002 0.00050 0.00010 0.00060 1.96534 A18 1.86152 -0.00001 -0.00047 -0.00016 -0.00063 1.86089 A19 1.96463 -0.00002 0.00005 -0.00006 0.00000 1.96463 A20 1.86135 0.00000 -0.00040 0.00006 -0.00034 1.86101 A21 1.74734 0.00001 0.00003 0.00009 0.00012 1.74746 A22 2.10574 0.00001 -0.00011 0.00004 -0.00007 2.10567 A23 2.05141 -0.00001 0.00001 -0.00003 -0.00002 2.05139 A24 2.12553 0.00000 0.00010 -0.00001 0.00009 2.12562 A25 2.11173 0.00000 -0.00002 0.00001 -0.00001 2.11172 A26 2.08092 0.00002 0.00008 0.00011 0.00019 2.08111 A27 2.08957 -0.00002 -0.00007 -0.00013 -0.00020 2.08937 A28 2.01695 -0.00002 0.00002 0.00013 0.00015 2.01710 A29 2.01653 -0.00002 -0.00017 -0.00014 -0.00032 2.01622 A30 2.24862 0.00004 0.00015 0.00001 0.00016 2.24878 A31 1.96209 0.00001 -0.00005 0.00041 0.00036 1.96245 A32 1.89445 0.00001 -0.00026 0.00019 -0.00007 1.89437 A33 1.95112 -0.00001 -0.00022 -0.00020 -0.00042 1.95070 A34 1.87182 0.00000 0.00045 -0.00017 0.00029 1.87210 A35 1.89789 0.00000 -0.00013 -0.00015 -0.00028 1.89762 A36 1.88321 0.00000 0.00024 -0.00010 0.00014 1.88335 A37 1.95711 0.00000 -0.00019 0.00008 -0.00012 1.95699 A38 1.88007 0.00000 0.00030 -0.00012 0.00018 1.88025 A39 1.94027 0.00005 0.00078 0.00009 0.00087 1.94114 A40 1.89109 -0.00001 -0.00029 -0.00008 -0.00037 1.89072 A41 1.90098 -0.00002 -0.00023 -0.00002 -0.00025 1.90073 A42 1.89258 -0.00002 -0.00040 0.00005 -0.00035 1.89223 D1 2.41489 -0.00001 -0.01490 0.00521 -0.00969 2.40520 D2 -0.73834 0.00000 -0.01364 0.00494 -0.00870 -0.74704 D3 -1.71143 0.00001 -0.01432 0.00580 -0.00852 -1.71995 D4 1.41852 0.00002 -0.01306 0.00553 -0.00753 1.41099 D5 0.29627 0.00000 -0.01279 0.00494 -0.00785 0.28842 D6 -2.85696 0.00000 -0.01153 0.00467 -0.00686 -2.86382 D7 1.18291 0.00001 -0.00608 -0.00138 -0.00746 1.17545 D8 -3.03259 0.00002 -0.00571 -0.00122 -0.00693 -3.03952 D9 -0.95744 0.00002 -0.00571 -0.00134 -0.00705 -0.96449 D10 -0.93827 -0.00003 -0.00770 -0.00172 -0.00942 -0.94770 D11 1.12942 -0.00003 -0.00734 -0.00156 -0.00890 1.12052 D12 -3.07862 -0.00003 -0.00733 -0.00168 -0.00902 -3.08764 D13 -2.99230 -0.00001 -0.00787 -0.00117 -0.00904 -3.00134 D14 -0.92461 0.00000 -0.00750 -0.00101 -0.00852 -0.93312 D15 1.15054 0.00000 -0.00750 -0.00113 -0.00864 1.14191 D16 1.00375 0.00000 -0.00223 -0.00140 -0.00363 1.00012 D17 3.08296 -0.00001 -0.00250 -0.00153 -0.00404 3.07892 D18 -1.12903 -0.00001 -0.00236 -0.00150 -0.00385 -1.13288 D19 -3.08443 0.00000 -0.00325 -0.00033 -0.00358 -3.08801 D20 -1.00522 -0.00001 -0.00353 -0.00046 -0.00398 -1.00920 D21 1.06598 0.00000 -0.00338 -0.00042 -0.00380 1.06218 D22 -1.01167 0.00000 -0.00359 -0.00068 -0.00428 -1.01595 D23 1.06754 -0.00001 -0.00387 -0.00081 -0.00468 1.06285 D24 3.13874 -0.00001 -0.00372 -0.00078 -0.00450 3.13424 D25 -3.13163 0.00002 0.00162 0.00037 0.00199 -3.12964 D26 -0.04262 0.00001 0.00157 -0.00003 0.00153 -0.04109 D27 0.02142 0.00001 0.00039 0.00063 0.00102 0.02244 D28 3.11043 0.00000 0.00033 0.00022 0.00056 3.11099 D29 3.13569 -0.00001 -0.00148 -0.00028 -0.00177 3.13392 D30 0.04148 -0.00001 -0.00144 0.00010 -0.00134 0.04014 D31 -0.01755 -0.00001 -0.00022 -0.00055 -0.00077 -0.01832 D32 -3.11176 0.00000 -0.00018 -0.00017 -0.00035 -3.11211 D33 -0.09628 -0.00001 -0.00063 -0.00038 -0.00101 -0.09729 D34 3.07688 -0.00001 -0.00030 -0.00040 -0.00070 3.07618 D35 3.09858 0.00000 -0.00058 0.00003 -0.00055 3.09804 D36 -0.01144 0.00000 -0.00025 0.00001 -0.00023 -0.01168 D37 0.15963 0.00000 0.00072 0.00005 0.00076 0.16039 D38 2.46754 0.00000 0.00147 0.00003 0.00151 2.46905 D39 -1.91605 0.00001 0.00148 0.00010 0.00158 -1.91447 D40 -3.01223 0.00000 0.00040 0.00006 0.00046 -3.01177 D41 -0.70432 0.00000 0.00115 0.00005 0.00120 -0.70311 D42 1.19527 0.00001 0.00116 0.00012 0.00128 1.19655 D43 -0.15625 0.00000 -0.00055 0.00002 -0.00053 -0.15678 D44 3.01868 0.00000 -0.00039 -0.00006 -0.00045 3.01823 D45 -2.46422 -0.00001 -0.00151 -0.00004 -0.00155 -2.46577 D46 0.71072 -0.00001 -0.00135 -0.00012 -0.00147 0.70925 D47 1.91953 -0.00001 -0.00136 -0.00016 -0.00151 1.91801 D48 -1.18872 -0.00001 -0.00119 -0.00024 -0.00143 -1.19015 D49 0.41709 0.00000 -0.00274 -0.00126 -0.00401 0.41308 D50 -2.77010 -0.00001 -0.00281 -0.00125 -0.00406 -2.77416 D51 2.75878 0.00000 -0.00199 -0.00126 -0.00325 2.75553 D52 -0.42841 0.00000 -0.00206 -0.00124 -0.00330 -0.43171 D53 -1.55378 0.00000 -0.00241 -0.00116 -0.00357 -1.55735 D54 1.54222 0.00000 -0.00248 -0.00114 -0.00363 1.53859 D55 0.08899 0.00000 0.00032 0.00023 0.00055 0.08954 D56 -3.10022 0.00000 0.00027 -0.00014 0.00013 -3.10008 D57 -3.08739 0.00000 0.00014 0.00032 0.00046 -3.08692 D58 0.00659 0.00000 0.00010 -0.00006 0.00004 0.00664 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.030228 0.001800 NO RMS Displacement 0.006726 0.001200 NO Predicted change in Energy=-2.616053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000826 -0.089213 -0.032706 2 6 0 -0.020779 -0.131819 1.460022 3 6 0 1.200330 0.036364 2.186584 4 6 0 1.223983 -0.009902 3.547037 5 6 0 -0.034525 -0.113577 4.313965 6 6 0 -1.263272 -0.372870 3.534989 7 6 0 -1.245446 -0.325265 2.174599 8 1 0 -2.163749 -0.479787 1.619441 9 1 0 -2.176321 -0.568702 4.088394 10 7 0 0.097126 -1.061118 5.572544 11 8 0 1.221910 -1.205657 6.003875 12 8 0 -0.946432 -1.504450 6.004552 13 1 0 -0.179407 0.863280 4.819639 14 1 0 2.151610 0.056512 4.106921 15 1 0 2.125766 0.153348 1.630912 16 6 0 -0.874424 -1.159077 -0.715342 17 1 0 -1.943255 -0.995663 -0.544685 18 1 0 -0.706642 -1.108583 -1.795064 19 1 0 -0.615681 -2.168501 -0.381469 20 6 0 -0.435746 1.350181 -0.463392 21 1 0 0.207593 2.122286 -0.031749 22 1 0 -0.360243 1.409153 -1.553476 23 1 0 -1.472647 1.551878 -0.177208 24 1 0 1.039470 -0.221782 -0.356389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493492 0.000000 3 C 2.525832 1.430834 0.000000 4 C 3.783776 2.433090 1.361445 0.000000 5 C 4.346882 2.854034 2.464366 1.477420 0.000000 6 C 3.795635 2.430510 2.838134 2.513629 1.477788 7 C 2.545802 1.431032 2.472396 2.842731 2.467393 8 H 2.750913 2.176883 3.450376 3.925959 3.453718 9 H 4.685439 3.427180 3.922341 3.488179 2.201207 10 N 5.689701 4.217859 3.726426 2.545102 1.580882 11 O 6.259217 4.831563 4.014324 2.732378 2.372144 12 O 6.272852 4.836704 4.643229 3.603298 2.371537 13 H 4.948229 3.507479 3.085521 2.086017 1.109480 14 H 4.667292 3.429405 2.143136 1.085529 2.202495 15 H 2.709581 2.172137 1.085766 2.124006 3.454979 16 C 1.541643 2.552681 3.762294 4.887922 5.205038 17 H 2.205272 2.908778 4.290342 5.267382 5.294129 18 H 2.155349 3.466996 4.560807 5.785538 6.225914 19 H 2.196624 2.809462 3.841123 4.845315 5.158251 20 C 1.564590 2.463340 3.380123 4.548413 5.012654 21 H 2.221145 2.712660 3.202749 4.288005 4.893152 22 H 2.165229 3.401618 4.278784 5.526185 6.070557 23 H 2.210245 2.761029 3.876739 4.856024 5.001257 24 H 1.095959 2.105130 2.561099 3.913525 4.793473 6 7 8 9 10 6 C 0.000000 7 C 1.361339 0.000000 8 H 2.119343 1.084140 0.000000 9 H 1.085479 2.142055 2.470586 0.000000 10 N 2.544798 3.726930 4.590918 2.759300 0.000000 11 O 3.600703 4.639644 5.586846 3.952563 1.213292 12 O 2.734886 4.018511 4.664869 2.461689 1.213336 13 H 2.086422 3.089549 3.997838 2.563778 2.084861 14 H 3.488968 3.926782 5.009741 4.372897 2.760083 15 H 3.922754 3.448150 4.336005 5.006848 4.596388 16 C 4.339889 3.030620 2.752272 5.011921 6.363255 17 H 4.182581 2.886326 2.235662 4.658544 6.448870 18 H 5.409304 4.081926 3.765287 6.088226 7.411474 19 H 4.356869 3.213660 3.041696 4.997462 6.097923 20 C 4.431789 3.228270 3.266951 5.237410 6.521567 21 H 4.594657 3.601361 3.888506 5.468094 6.446268 22 H 5.466584 4.205988 4.109517 6.248259 7.555898 23 H 4.186753 3.017662 2.798791 4.815327 6.507810 24 H 4.524187 3.411371 3.772411 5.497068 6.061745 11 12 13 14 15 11 O 0.000000 12 O 2.188831 0.000000 13 H 2.765250 2.756536 0.000000 14 H 2.460864 3.954171 2.567583 0.000000 15 H 4.667619 5.596019 3.998225 2.478037 0.000000 16 C 7.038797 6.729149 5.933716 5.821405 4.028462 17 H 7.276401 6.644173 5.944981 6.285891 4.755037 18 H 8.034438 7.813336 6.922464 6.660366 4.620856 19 H 6.713898 6.428968 6.036022 5.723131 4.117790 20 C 7.148823 7.088301 5.311609 5.408859 3.518502 21 H 6.966550 7.135960 5.027010 5.017491 3.212561 22 H 8.151932 8.121360 6.399005 6.338702 4.230557 23 H 7.284945 6.916083 5.207218 5.807334 4.263069 24 H 6.438498 6.786061 5.427180 4.608193 2.295676 16 17 18 19 20 16 C 0.000000 17 H 1.094636 0.000000 18 H 1.093847 1.762217 0.000000 19 H 1.094238 1.778944 1.769167 0.000000 20 C 2.559745 2.789655 2.809316 3.524232 0.000000 21 H 3.522131 3.822415 3.792574 4.383029 1.093777 22 H 2.750029 3.050693 2.552911 3.773389 1.094286 23 H 2.827850 2.616577 3.206598 3.823262 1.094416 24 H 2.161101 3.087230 2.430042 2.555361 2.158420 21 22 23 24 21 H 0.000000 22 H 1.773880 0.000000 23 H 1.780374 1.775366 0.000000 24 H 2.508399 2.460114 3.080374 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.739457 0.280313 0.341582 2 6 0 1.273189 0.205535 0.067750 3 6 0 0.473153 1.385351 0.191298 4 6 0 -0.868779 1.354911 -0.036349 5 6 0 -1.514776 0.124283 -0.537361 6 6 0 -0.679236 -1.094196 -0.569524 7 6 0 0.658815 -1.024614 -0.328647 8 1 0 1.263951 -1.921767 -0.394114 9 1 0 -1.166854 -2.030525 -0.822078 10 7 0 -2.931125 -0.128500 0.117808 11 8 0 -3.489577 0.856292 0.554147 12 8 0 -3.332077 -1.272714 0.070919 13 1 0 -1.818159 0.328945 -1.584748 14 1 0 -1.495438 2.228792 0.111989 15 1 0 0.947471 2.304792 0.520751 16 6 0 3.299039 -0.904126 1.154377 17 1 0 3.266383 -1.845773 0.597186 18 1 0 4.348290 -0.701110 1.387524 19 1 0 2.763853 -1.036503 2.099580 20 6 0 3.464805 0.404861 -1.039106 21 1 0 3.119513 1.272147 -1.609137 22 1 0 4.534771 0.525203 -0.843783 23 1 0 3.322922 -0.496229 -1.643798 24 1 0 2.930405 1.208993 0.891326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3820356 0.4665467 0.4313437 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3353897208 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002529 0.000121 0.000116 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985218977 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.000010217 -0.000035037 -0.000037602 2 6 -0.000053840 0.000007036 -0.000002368 3 6 0.000009548 -0.000008331 0.000004999 4 6 0.000004392 0.000001088 -0.000004382 5 6 0.000019978 -0.000006086 0.000017988 6 6 -0.000009372 0.000009931 -0.000017070 7 6 0.000009319 -0.000003236 0.000000017 8 1 0.000008032 0.000007784 0.000006925 9 1 0.000001317 0.000004675 0.000002982 10 7 -0.000028534 0.000021905 -0.000026325 11 8 0.000038673 -0.000005926 0.000015656 12 8 -0.000003327 -0.000009100 0.000012685 13 1 -0.000000035 0.000001396 -0.000000165 14 1 0.000002736 0.000006998 -0.000001569 15 1 -0.000001305 -0.000004194 -0.000004781 16 6 -0.000008175 0.000003062 0.000010622 17 1 0.000020137 0.000032773 -0.000027676 18 1 -0.000003262 -0.000007959 -0.000001276 19 1 -0.000000818 0.000007882 0.000016264 20 6 -0.000008875 -0.000001862 0.000010740 21 1 -0.000000225 0.000018203 -0.000003247 22 1 0.000000884 -0.000003930 -0.000001754 23 1 -0.000010663 -0.000016705 0.000028979 24 1 0.000003197 -0.000020367 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053840 RMS 0.000015202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046112 RMS 0.000013930 Search for a local minimum. Step number 27 out of a maximum of 134 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 16 17 18 19 20 21 22 23 24 25 26 27 DE= 5.96D-07 DEPred=-2.62D-07 R=-2.28D+00 Trust test=-2.28D+00 RLast= 3.62D-02 DXMaxT set to 3.26D-01 ITU= -1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00034 0.00110 0.00207 0.00270 0.00565 Eigenvalues --- 0.01567 0.01919 0.02096 0.02119 0.02136 Eigenvalues --- 0.02149 0.02384 0.03320 0.04129 0.04310 Eigenvalues --- 0.05049 0.05127 0.05240 0.05368 0.05705 Eigenvalues --- 0.05810 0.06822 0.07234 0.11066 0.14360 Eigenvalues --- 0.15073 0.15308 0.15698 0.15925 0.15994 Eigenvalues --- 0.16003 0.16092 0.16173 0.16402 0.16684 Eigenvalues --- 0.18260 0.18574 0.19917 0.21877 0.22914 Eigenvalues --- 0.23819 0.26743 0.27907 0.29348 0.30833 Eigenvalues --- 0.33517 0.33887 0.34041 0.34055 0.34170 Eigenvalues --- 0.34208 0.34230 0.34339 0.35034 0.35163 Eigenvalues --- 0.35177 0.35279 0.35900 0.39663 0.42145 Eigenvalues --- 0.43800 0.45050 0.46865 0.47343 0.81732 Eigenvalues --- 1.11751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-8.63734732D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65567 0.39277 0.04533 -0.17056 0.07679 Iteration 1 RMS(Cart)= 0.00593666 RMS(Int)= 0.00001298 Iteration 2 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82229 0.00001 -0.00019 0.00009 -0.00010 2.82219 R2 2.91328 -0.00004 -0.00043 -0.00008 -0.00052 2.91277 R3 2.95665 -0.00001 0.00055 -0.00012 0.00044 2.95708 R4 2.07106 0.00001 0.00007 0.00000 0.00007 2.07114 R5 2.70388 0.00001 0.00006 0.00005 0.00011 2.70399 R6 2.70426 -0.00001 -0.00004 -0.00002 -0.00006 2.70420 R7 2.57276 0.00000 -0.00007 0.00000 -0.00007 2.57268 R8 2.05180 0.00000 0.00002 0.00000 0.00001 2.05182 R9 2.79192 0.00000 0.00002 0.00001 0.00003 2.79195 R10 2.05135 0.00000 -0.00001 0.00001 0.00000 2.05135 R11 2.79261 0.00002 0.00000 0.00002 0.00002 2.79263 R12 2.98743 0.00000 0.00007 -0.00005 0.00002 2.98746 R13 2.09661 0.00000 -0.00002 0.00000 -0.00002 2.09659 R14 2.57256 0.00000 -0.00001 0.00003 0.00002 2.57258 R15 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R16 2.04873 -0.00001 -0.00004 0.00001 -0.00003 2.04869 R17 2.29279 0.00004 0.00004 0.00000 0.00003 2.29282 R18 2.29287 0.00001 -0.00002 0.00004 0.00002 2.29289 R19 2.06856 -0.00002 0.00005 -0.00006 -0.00002 2.06855 R20 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R21 2.06781 0.00000 0.00004 -0.00001 0.00003 2.06784 R22 2.06694 0.00001 -0.00002 0.00003 0.00001 2.06695 R23 2.06790 0.00000 -0.00001 0.00001 0.00000 2.06790 R24 2.06815 0.00001 0.00001 0.00000 0.00000 2.06815 A1 1.99826 0.00004 0.00093 0.00025 0.00118 1.99943 A2 1.87270 -0.00004 -0.00117 -0.00015 -0.00132 1.87138 A3 1.88121 -0.00001 -0.00002 -0.00005 -0.00007 1.88114 A4 1.93707 -0.00002 -0.00019 -0.00002 -0.00021 1.93686 A5 1.90004 -0.00001 0.00036 0.00009 0.00045 1.90049 A6 1.86965 0.00004 0.00003 -0.00015 -0.00011 1.86953 A7 2.08499 -0.00004 -0.00028 -0.00018 -0.00046 2.08453 A8 2.11218 0.00004 0.00026 0.00021 0.00047 2.11265 A9 2.08597 0.00000 0.00002 -0.00003 -0.00001 2.08596 A10 2.11560 0.00001 -0.00001 0.00006 0.00004 2.11564 A11 2.07167 -0.00001 -0.00003 -0.00003 -0.00006 2.07161 A12 2.09469 0.00000 0.00005 -0.00003 0.00002 2.09471 A13 2.10169 0.00000 0.00003 -0.00005 -0.00001 2.10168 A14 2.12723 0.00000 -0.00001 0.00003 0.00003 2.12726 A15 2.05384 0.00000 -0.00003 0.00001 -0.00001 2.05383 A16 2.03416 -0.00001 -0.00003 0.00000 -0.00002 2.03414 A17 1.96534 -0.00001 -0.00008 0.00000 -0.00008 1.96527 A18 1.86089 0.00000 0.00018 -0.00008 0.00010 1.86099 A19 1.96463 0.00001 -0.00006 0.00008 0.00002 1.96465 A20 1.86101 0.00000 0.00003 -0.00005 -0.00001 1.86100 A21 1.74746 0.00000 -0.00001 0.00003 0.00001 1.74748 A22 2.10567 0.00001 0.00004 0.00002 0.00006 2.10573 A23 2.05139 0.00000 0.00001 -0.00002 -0.00001 2.05139 A24 2.12562 0.00000 -0.00004 -0.00001 -0.00005 2.12557 A25 2.11172 0.00000 -0.00002 -0.00002 -0.00004 2.11168 A26 2.08111 0.00000 -0.00008 0.00008 -0.00001 2.08110 A27 2.08937 0.00000 0.00010 -0.00006 0.00004 2.08941 A28 2.01710 0.00000 -0.00003 -0.00003 -0.00006 2.01704 A29 2.01622 0.00002 0.00008 0.00001 0.00009 2.01631 A30 2.24878 -0.00001 -0.00005 0.00002 -0.00003 2.24875 A31 1.96245 -0.00002 -0.00004 -0.00018 -0.00022 1.96224 A32 1.89437 0.00001 0.00007 0.00008 0.00016 1.89453 A33 1.95070 -0.00001 0.00025 -0.00002 0.00023 1.95093 A34 1.87210 -0.00001 -0.00021 -0.00010 -0.00031 1.87180 A35 1.89762 0.00002 0.00007 0.00016 0.00022 1.89784 A36 1.88335 0.00001 -0.00016 0.00007 -0.00010 1.88325 A37 1.95699 0.00003 0.00008 0.00014 0.00022 1.95722 A38 1.88025 0.00000 -0.00008 -0.00006 -0.00014 1.88011 A39 1.94114 -0.00005 -0.00058 0.00001 -0.00058 1.94056 A40 1.89072 -0.00001 0.00025 -0.00007 0.00018 1.89090 A41 1.90073 0.00000 0.00015 -0.00006 0.00009 1.90082 A42 1.89223 0.00002 0.00020 0.00004 0.00024 1.89247 D1 2.40520 0.00001 0.00811 0.00095 0.00906 2.41426 D2 -0.74704 0.00001 0.00745 0.00098 0.00843 -0.73861 D3 -1.71995 -0.00001 0.00761 0.00097 0.00858 -1.71137 D4 1.41099 -0.00002 0.00695 0.00101 0.00796 1.41895 D5 0.28842 0.00001 0.00706 0.00070 0.00776 0.29618 D6 -2.86382 0.00000 0.00640 0.00074 0.00714 -2.85669 D7 1.17545 0.00000 0.00493 0.00003 0.00496 1.18042 D8 -3.03952 -0.00001 0.00470 -0.00014 0.00455 -3.03496 D9 -0.96449 0.00000 0.00469 -0.00002 0.00467 -0.95982 D10 -0.94770 0.00004 0.00594 0.00007 0.00601 -0.94169 D11 1.12052 0.00003 0.00571 -0.00011 0.00560 1.12611 D12 -3.08764 0.00003 0.00570 0.00001 0.00571 -3.08193 D13 -3.00134 0.00001 0.00579 0.00021 0.00599 -2.99535 D14 -0.93312 0.00000 0.00555 0.00003 0.00558 -0.92754 D15 1.14191 0.00001 0.00554 0.00015 0.00570 1.14760 D16 1.00012 -0.00001 0.00190 -0.00021 0.00169 1.00181 D17 3.07892 0.00000 0.00221 -0.00025 0.00195 3.08087 D18 -1.13288 0.00000 0.00207 -0.00024 0.00183 -1.13105 D19 -3.08801 0.00000 0.00213 -0.00002 0.00211 -3.08589 D20 -1.00920 0.00001 0.00244 -0.00006 0.00238 -1.00683 D21 1.06218 0.00001 0.00230 -0.00004 0.00225 1.06444 D22 -1.01595 0.00000 0.00248 -0.00001 0.00247 -1.01348 D23 1.06285 0.00001 0.00279 -0.00005 0.00274 1.06559 D24 3.13424 0.00001 0.00265 -0.00003 0.00261 3.13686 D25 -3.12964 -0.00001 -0.00082 0.00002 -0.00079 -3.13043 D26 -0.04109 0.00000 -0.00073 -0.00003 -0.00076 -0.04185 D27 0.02244 0.00000 -0.00017 -0.00001 -0.00018 0.02226 D28 3.11099 0.00000 -0.00008 -0.00007 -0.00014 3.11084 D29 3.13392 0.00001 0.00080 -0.00007 0.00073 3.13465 D30 0.04014 0.00000 0.00076 0.00000 0.00076 0.04090 D31 -0.01832 0.00000 0.00014 -0.00004 0.00010 -0.01822 D32 -3.11211 0.00000 0.00010 0.00003 0.00014 -3.11197 D33 -0.09729 0.00001 0.00019 0.00001 0.00020 -0.09709 D34 3.07618 0.00001 0.00010 0.00007 0.00018 3.07636 D35 3.09804 0.00000 0.00011 0.00006 0.00017 3.09821 D36 -0.01168 0.00000 0.00002 0.00013 0.00014 -0.01153 D37 0.16039 -0.00001 -0.00019 0.00003 -0.00015 0.16024 D38 2.46905 0.00000 -0.00039 0.00016 -0.00023 2.46882 D39 -1.91447 0.00000 -0.00034 0.00015 -0.00019 -1.91466 D40 -3.01177 -0.00001 -0.00010 -0.00002 -0.00013 -3.01190 D41 -0.70311 0.00000 -0.00030 0.00010 -0.00020 -0.70331 D42 1.19655 0.00000 -0.00026 0.00009 -0.00017 1.19639 D43 -0.15678 0.00000 0.00016 -0.00009 0.00007 -0.15671 D44 3.01823 0.00000 0.00008 -0.00006 0.00002 3.01826 D45 -2.46577 0.00000 0.00037 -0.00018 0.00019 -2.46558 D46 0.70925 0.00000 0.00029 -0.00015 0.00014 0.70939 D47 1.91801 0.00000 0.00040 -0.00022 0.00017 1.91819 D48 -1.19015 0.00000 0.00031 -0.00019 0.00012 -1.19003 D49 0.41308 0.00000 0.00063 -0.00008 0.00055 0.41364 D50 -2.77416 0.00000 0.00065 -0.00006 0.00059 -2.77357 D51 2.75553 0.00000 0.00046 0.00001 0.00046 2.75599 D52 -0.43171 0.00000 0.00047 0.00003 0.00050 -0.43122 D53 -1.55735 0.00000 0.00047 0.00000 0.00046 -1.55689 D54 1.53859 0.00000 0.00048 0.00002 0.00049 1.53909 D55 0.08954 0.00000 -0.00014 0.00009 -0.00005 0.08949 D56 -3.10008 0.00000 -0.00011 0.00002 -0.00009 -3.10017 D57 -3.08692 0.00000 -0.00005 0.00005 0.00000 -3.08692 D58 0.00664 0.00000 -0.00002 -0.00001 -0.00003 0.00660 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.025530 0.001800 NO RMS Displacement 0.005937 0.001200 NO Predicted change in Energy=-4.591575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000466 -0.091939 -0.032797 2 6 0 -0.021689 -0.134214 1.459878 3 6 0 1.198744 0.039253 2.186446 4 6 0 1.222452 -0.005518 3.546909 5 6 0 -0.035731 -0.113333 4.313826 6 6 0 -1.263393 -0.378043 3.534942 7 6 0 -1.245653 -0.331686 2.174496 8 1 0 -2.163269 -0.490310 1.619393 9 1 0 -2.175748 -0.576863 4.088429 10 7 0 0.099526 -1.059342 5.573189 11 8 0 1.224806 -1.198689 6.004985 12 8 0 -0.942225 -1.506894 6.005229 13 1 0 -0.184477 0.863354 4.818682 14 1 0 2.149748 0.065079 4.106829 15 1 0 2.123780 0.159131 1.630709 16 6 0 -0.879255 -1.156743 -0.716980 17 1 0 -1.947570 -0.985140 -0.551255 18 1 0 -0.706790 -1.109538 -1.796113 19 1 0 -0.629191 -2.167426 -0.380269 20 6 0 -0.429823 1.350070 -0.461897 21 1 0 0.217906 2.118906 -0.030974 22 1 0 -0.356097 1.409137 -1.552097 23 1 0 -1.465235 1.556150 -0.173446 24 1 0 1.038765 -0.228367 -0.356119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493438 0.000000 3 C 2.525495 1.430891 0.000000 4 C 3.783519 2.433136 1.361406 0.000000 5 C 4.346827 2.854059 2.464337 1.477434 0.000000 6 C 3.795781 2.430467 2.838079 2.513631 1.477797 7 C 2.546062 1.431000 2.472410 2.842788 2.467453 8 H 2.751396 2.176835 3.450379 3.925997 3.453766 9 H 4.685676 3.427125 3.922287 3.488186 2.201213 10 N 5.689707 4.217806 3.726288 2.545058 1.580893 11 O 6.259290 4.831652 4.014276 2.732361 2.372123 12 O 6.272840 4.836513 4.642997 3.603234 2.371621 13 H 4.948095 3.507593 3.085629 2.086096 1.109470 14 H 4.666966 3.429462 2.143115 1.085528 2.202498 15 H 2.709013 2.172158 1.085774 2.123988 3.454973 16 C 1.541371 2.553370 3.765418 4.891140 5.206655 17 H 2.204870 2.911657 4.294611 5.272917 5.299452 18 H 2.155226 3.467289 4.561969 5.786944 6.226885 19 H 2.196554 2.808763 3.846921 4.850274 5.158102 20 C 1.564821 2.462293 3.374047 4.542924 5.010428 21 H 2.221513 2.712304 3.194362 4.280600 4.891269 22 H 2.165327 3.400846 4.274438 5.522041 6.068740 23 H 2.210036 2.758423 3.868701 4.848042 4.996625 24 H 1.095999 2.105058 2.561611 3.913698 4.793345 6 7 8 9 10 6 C 0.000000 7 C 1.361351 0.000000 8 H 2.119365 1.084122 0.000000 9 H 1.085481 2.142038 2.470584 0.000000 10 N 2.544832 3.726943 4.590920 2.759379 0.000000 11 O 3.600792 4.639774 5.586973 3.952673 1.213310 12 O 2.734917 4.018420 4.664757 2.461841 1.213344 13 H 2.086412 3.089650 3.997934 2.563719 2.084874 14 H 3.488974 3.926841 5.009781 4.372910 2.760063 15 H 3.922702 3.448142 4.335976 5.006797 4.596241 16 C 4.339675 3.029125 2.747992 5.010899 6.366611 17 H 4.187322 2.889534 2.236760 4.663198 6.457935 18 H 5.409717 4.081808 3.764366 6.088465 7.413452 19 H 4.351204 3.205743 3.027335 4.989086 6.099388 20 C 4.433501 3.231787 3.274690 5.240877 6.519796 21 H 4.598342 3.607146 3.898937 5.474142 6.443751 22 H 5.467647 4.208239 4.114865 6.250669 7.554515 23 H 4.187359 3.020757 2.808828 4.818521 6.504851 24 H 4.523570 3.410755 3.771509 5.496230 6.060477 11 12 13 14 15 11 O 0.000000 12 O 2.188838 0.000000 13 H 2.765034 2.756837 0.000000 14 H 2.460818 3.954152 2.567603 0.000000 15 H 4.667560 5.595753 3.998394 2.478041 0.000000 16 C 7.043696 6.731617 5.933554 5.825534 4.032541 17 H 7.286553 6.653603 5.946566 6.291957 4.758804 18 H 8.037172 7.815002 6.922473 6.662151 4.622203 19 H 6.719168 6.427198 6.034276 5.730674 4.127438 20 C 7.145245 7.088619 5.308635 5.401726 3.509732 21 H 6.960825 7.136391 5.025683 5.007158 3.199103 22 H 8.149203 8.121574 6.396418 6.333182 4.224046 23 H 7.280004 6.916054 5.200158 5.797598 4.252959 24 H 6.437373 6.784224 5.428327 4.608502 2.296714 16 17 18 19 20 16 C 0.000000 17 H 1.094627 0.000000 18 H 1.093846 1.762010 0.000000 19 H 1.094252 1.779089 1.769113 0.000000 20 C 2.559525 2.786529 2.811852 3.524086 0.000000 21 H 3.521965 3.820350 3.793893 4.383174 1.093780 22 H 2.748610 3.044181 2.554654 3.773535 1.094286 23 H 2.828178 2.614104 3.211570 3.821879 1.094418 24 H 2.161228 3.086905 2.428376 2.557852 2.158565 21 22 23 24 21 H 0.000000 22 H 1.773997 0.000000 23 H 1.780436 1.775522 0.000000 24 H 2.507831 2.461184 3.080241 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.739233 0.277961 0.344484 2 6 0 1.273070 0.203600 0.070269 3 6 0 0.473536 1.383648 0.195496 4 6 0 -0.868206 1.354418 -0.033194 5 6 0 -1.514567 0.125033 -0.536822 6 6 0 -0.679638 -1.093833 -0.570644 7 6 0 0.658302 -1.025472 -0.328732 8 1 0 1.262975 -1.922831 -0.395352 9 1 0 -1.167591 -2.029447 -0.825200 10 7 0 -2.931410 -0.128115 0.117163 11 8 0 -3.489739 0.856359 0.554428 12 8 0 -3.332810 -1.272111 0.068628 13 1 0 -1.817264 0.331652 -1.584011 14 1 0 -1.494472 2.228398 0.116207 15 1 0 0.948161 2.302185 0.527049 16 6 0 3.302529 -0.912913 1.144696 17 1 0 3.276380 -1.847900 0.576081 18 1 0 4.350133 -0.707545 1.383126 19 1 0 2.765584 -1.059327 2.086842 20 6 0 3.462341 0.417180 -1.036240 21 1 0 3.116121 1.290315 -1.596705 22 1 0 4.532625 0.535342 -0.841325 23 1 0 3.319101 -0.477717 -1.649749 24 1 0 2.928916 1.201961 0.902568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3830429 0.4666351 0.4311794 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3429395325 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002224 -0.000107 -0.000038 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -554.985219932 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004591 0.000023970 -0.000007172 2 6 -0.000013681 -0.000009757 -0.000001014 3 6 0.000005923 -0.000002855 0.000005589 4 6 0.000006937 0.000002050 -0.000007568 5 6 0.000010439 -0.000006615 0.000018189 6 6 -0.000005741 0.000003899 -0.000009502 7 6 0.000006915 0.000000822 -0.000005270 8 1 -0.000001891 0.000000218 0.000002895 9 1 0.000002241 0.000001065 0.000003465 10 7 -0.000013716 0.000011391 -0.000016684 11 8 0.000017936 -0.000003110 0.000009387 12 8 0.000002487 0.000001958 0.000003222 13 1 0.000000667 0.000003359 -0.000000393 14 1 0.000001615 0.000001980 -0.000003542 15 1 -0.000000747 -0.000001913 -0.000002327 16 6 -0.000003614 -0.000012189 0.000004382 17 1 -0.000005702 0.000000441 0.000005434 18 1 -0.000003426 -0.000000612 0.000001170 19 1 -0.000003113 0.000000731 0.000001056 20 6 -0.000001543 -0.000020888 0.000001677 21 1 -0.000001861 -0.000000085 -0.000002613 22 1 -0.000002347 0.000003300 -0.000001610 23 1 -0.000001101 0.000008524 -0.000003354 24 1 -0.000001267 -0.000005686 0.000004584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023970 RMS 0.000007263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018008 RMS 0.000003657 Search for a local minimum. Step number 28 out of a maximum of 134 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 17 18 19 20 21 22 23 24 25 26 27 28 DE= -9.55D-07 DEPred=-4.59D-07 R= 2.08D+00 Trust test= 2.08D+00 RLast= 2.69D-02 DXMaxT set to 3.26D-01 ITU= 0 -1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00044 0.00110 0.00187 0.00264 0.00563 Eigenvalues --- 0.01560 0.01895 0.02087 0.02115 0.02136 Eigenvalues --- 0.02149 0.02385 0.03251 0.04064 0.04288 Eigenvalues --- 0.05053 0.05146 0.05249 0.05363 0.05691 Eigenvalues --- 0.05821 0.06807 0.07245 0.10869 0.14463 Eigenvalues --- 0.15119 0.15331 0.15628 0.15943 0.15997 Eigenvalues --- 0.16008 0.16083 0.16176 0.16423 0.16839 Eigenvalues --- 0.18291 0.18507 0.20021 0.21723 0.23127 Eigenvalues --- 0.23795 0.26687 0.27912 0.29365 0.30922 Eigenvalues --- 0.33559 0.33888 0.34040 0.34056 0.34170 Eigenvalues --- 0.34195 0.34243 0.34320 0.35041 0.35163 Eigenvalues --- 0.35183 0.35280 0.35911 0.39651 0.42179 Eigenvalues --- 0.43738 0.44964 0.46869 0.47414 0.81893 Eigenvalues --- 1.12013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.76585050D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.78555 0.15946 0.10618 -0.03556 -0.01563 Iteration 1 RMS(Cart)= 0.00054309 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82219 0.00000 -0.00001 0.00003 0.00001 2.82220 R2 2.91277 0.00000 0.00004 0.00003 0.00007 2.91284 R3 2.95708 0.00000 -0.00002 -0.00006 -0.00009 2.95700 R4 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 R5 2.70399 0.00001 -0.00001 0.00002 0.00000 2.70400 R6 2.70420 -0.00001 0.00000 -0.00002 -0.00002 2.70418 R7 2.57268 0.00000 0.00000 0.00000 0.00000 2.57269 R8 2.05182 0.00000 0.00000 0.00000 0.00000 2.05181 R9 2.79195 0.00001 0.00000 0.00002 0.00001 2.79196 R10 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 R11 2.79263 0.00001 -0.00001 0.00003 0.00002 2.79265 R12 2.98746 -0.00001 0.00002 -0.00008 -0.00006 2.98739 R13 2.09659 0.00000 0.00000 0.00001 0.00001 2.09660 R14 2.57258 0.00000 0.00000 0.00000 0.00000 2.57258 R15 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R16 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R17 2.29282 0.00002 -0.00001 0.00003 0.00002 2.29284 R18 2.29289 0.00000 -0.00001 0.00001 0.00000 2.29289 R19 2.06855 0.00000 0.00002 -0.00001 0.00001 2.06855 R20 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R21 2.06784 0.00000 0.00000 -0.00001 0.00000 2.06783 R22 2.06695 0.00000 -0.00001 0.00001 0.00000 2.06695 R23 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R24 2.06815 0.00000 0.00000 0.00001 0.00001 2.06816 A1 1.99943 -0.00001 -0.00013 -0.00011 -0.00024 1.99919 A2 1.87138 0.00001 0.00014 0.00008 0.00023 1.87161 A3 1.88114 0.00000 0.00000 -0.00003 -0.00003 1.88110 A4 1.93686 0.00000 0.00002 0.00001 0.00002 1.93688 A5 1.90049 0.00000 -0.00004 -0.00001 -0.00005 1.90044 A6 1.86953 0.00000 0.00003 0.00007 0.00010 1.86963 A7 2.08453 0.00000 0.00003 0.00000 0.00003 2.08456 A8 2.11265 0.00000 -0.00004 0.00001 -0.00003 2.11262 A9 2.08596 0.00000 0.00001 -0.00001 0.00000 2.08595 A10 2.11564 0.00000 -0.00001 0.00002 0.00001 2.11565 A11 2.07161 0.00000 0.00001 -0.00001 -0.00001 2.07160 A12 2.09471 0.00000 0.00001 -0.00001 0.00000 2.09471 A13 2.10168 0.00000 0.00001 -0.00001 0.00000 2.10168 A14 2.12726 0.00000 0.00000 0.00001 0.00000 2.12726 A15 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 A16 2.03414 0.00000 0.00000 -0.00002 -0.00002 2.03412 A17 1.96527 0.00001 -0.00001 0.00003 0.00002 1.96529 A18 1.86099 0.00000 0.00001 -0.00002 -0.00001 1.86098 A19 1.96465 0.00000 -0.00001 0.00002 0.00001 1.96466 A20 1.86100 0.00000 0.00002 -0.00005 -0.00004 1.86096 A21 1.74748 0.00000 -0.00001 0.00003 0.00003 1.74750 A22 2.10573 0.00000 -0.00001 0.00002 0.00001 2.10574 A23 2.05139 0.00000 0.00001 -0.00002 -0.00001 2.05137 A24 2.12557 0.00000 0.00000 0.00000 0.00000 2.12557 A25 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A26 2.08110 0.00000 -0.00001 0.00002 0.00001 2.08111 A27 2.08941 0.00000 0.00001 -0.00001 0.00000 2.08941 A28 2.01704 0.00001 0.00000 0.00000 0.00000 2.01704 A29 2.01631 0.00000 0.00000 0.00002 0.00002 2.01633 A30 2.24875 0.00000 0.00000 -0.00002 -0.00002 2.24873 A31 1.96224 0.00000 0.00004 -0.00005 -0.00001 1.96222 A32 1.89453 0.00000 -0.00002 0.00001 -0.00001 1.89452 A33 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A34 1.87180 0.00000 0.00004 0.00000 0.00004 1.87184 A35 1.89784 0.00000 -0.00004 0.00003 -0.00001 1.89782 A36 1.88325 0.00000 -0.00001 0.00003 0.00002 1.88327 A37 1.95722 0.00000 -0.00003 0.00000 -0.00003 1.95719 A38 1.88011 0.00000 0.00002 0.00004 0.00006 1.88017 A39 1.94056 0.00001 0.00003 0.00007 0.00009 1.94066 A40 1.89090 0.00000 0.00000 -0.00004 -0.00004 1.89086 A41 1.90082 -0.00001 0.00001 -0.00005 -0.00005 1.90077 A42 1.89247 -0.00001 -0.00003 -0.00002 -0.00004 1.89243 D1 2.41426 0.00000 -0.00056 -0.00037 -0.00092 2.41333 D2 -0.73861 0.00000 -0.00048 -0.00034 -0.00082 -0.73943 D3 -1.71137 0.00000 -0.00052 -0.00037 -0.00089 -1.71226 D4 1.41895 0.00000 -0.00044 -0.00034 -0.00079 1.41816 D5 0.29618 0.00000 -0.00042 -0.00026 -0.00067 0.29550 D6 -2.85669 0.00000 -0.00034 -0.00023 -0.00057 -2.85726 D7 1.18042 0.00000 -0.00023 0.00016 -0.00007 1.18035 D8 -3.03496 0.00000 -0.00018 0.00014 -0.00004 -3.03500 D9 -0.95982 0.00000 -0.00021 0.00017 -0.00003 -0.95985 D10 -0.94169 0.00000 -0.00033 0.00013 -0.00021 -0.94190 D11 1.12611 0.00000 -0.00028 0.00010 -0.00018 1.12594 D12 -3.08193 0.00000 -0.00031 0.00014 -0.00017 -3.08210 D13 -2.99535 0.00000 -0.00035 0.00004 -0.00031 -2.99566 D14 -0.92754 0.00000 -0.00030 0.00002 -0.00028 -0.92782 D15 1.14760 0.00000 -0.00033 0.00005 -0.00028 1.14733 D16 1.00181 0.00000 -0.00002 -0.00003 -0.00004 1.00176 D17 3.08087 0.00000 -0.00002 -0.00005 -0.00007 3.08081 D18 -1.13105 0.00000 -0.00002 -0.00001 -0.00003 -1.13108 D19 -3.08589 0.00000 -0.00007 -0.00010 -0.00017 -3.08607 D20 -1.00683 -0.00001 -0.00008 -0.00012 -0.00020 -1.00703 D21 1.06444 0.00000 -0.00008 -0.00008 -0.00016 1.06427 D22 -1.01348 0.00000 -0.00010 -0.00007 -0.00016 -1.01364 D23 1.06559 0.00000 -0.00010 -0.00009 -0.00019 1.06540 D24 3.13686 0.00000 -0.00010 -0.00005 -0.00015 3.13670 D25 -3.13043 0.00000 0.00006 -0.00003 0.00003 -3.13040 D26 -0.04185 0.00000 0.00008 0.00002 0.00010 -0.04175 D27 0.02226 0.00000 -0.00001 -0.00006 -0.00007 0.02219 D28 3.11084 0.00000 0.00001 -0.00001 0.00000 3.11084 D29 3.13465 0.00000 -0.00006 -0.00001 -0.00007 3.13459 D30 0.04090 0.00000 -0.00007 -0.00002 -0.00009 0.04081 D31 -0.01822 0.00000 0.00002 0.00001 0.00003 -0.01819 D32 -3.11197 0.00000 0.00001 0.00000 0.00001 -3.11196 D33 -0.09709 0.00000 0.00000 0.00007 0.00007 -0.09702 D34 3.07636 0.00000 -0.00001 0.00010 0.00009 3.07645 D35 3.09821 0.00000 -0.00002 0.00002 0.00000 3.09820 D36 -0.01153 0.00000 -0.00003 0.00005 0.00002 -0.01151 D37 0.16024 0.00000 0.00001 -0.00004 -0.00003 0.16021 D38 2.46882 0.00000 -0.00001 0.00001 -0.00001 2.46882 D39 -1.91466 0.00000 -0.00002 0.00005 0.00003 -1.91463 D40 -3.01190 0.00000 0.00001 -0.00007 -0.00005 -3.01195 D41 -0.70331 0.00000 -0.00001 -0.00002 -0.00003 -0.70334 D42 1.19639 0.00000 -0.00002 0.00002 0.00001 1.19640 D43 -0.15671 0.00000 0.00000 0.00000 0.00000 -0.15672 D44 3.01826 0.00000 -0.00001 0.00000 -0.00001 3.01824 D45 -2.46558 0.00000 0.00002 -0.00005 -0.00003 -2.46561 D46 0.70939 0.00000 0.00002 -0.00006 -0.00004 0.70935 D47 1.91819 0.00000 0.00003 -0.00007 -0.00005 1.91814 D48 -1.19003 0.00000 0.00002 -0.00008 -0.00006 -1.19009 D49 0.41364 0.00000 0.00008 0.00010 0.00018 0.41382 D50 -2.77357 0.00000 0.00007 0.00010 0.00017 -2.77340 D51 2.75599 0.00000 0.00006 0.00013 0.00019 2.75619 D52 -0.43122 0.00000 0.00006 0.00013 0.00018 -0.43103 D53 -1.55689 0.00000 0.00007 0.00010 0.00017 -1.55672 D54 1.53909 0.00000 0.00007 0.00009 0.00016 1.53925 D55 0.08949 0.00000 -0.00001 0.00001 0.00000 0.08949 D56 -3.10017 0.00000 0.00000 0.00002 0.00002 -3.10015 D57 -3.08692 0.00000 -0.00001 0.00002 0.00001 -3.08691 D58 0.00660 0.00000 0.00000 0.00003 0.00003 0.00664 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001969 0.001800 NO RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-8.268671D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000514 -0.091578 -0.032793 2 6 0 -0.021612 -0.133941 1.459886 3 6 0 1.198899 0.038957 2.186464 4 6 0 1.222612 -0.005954 3.546924 5 6 0 -0.035602 -0.113416 4.313850 6 6 0 -1.263367 -0.377589 3.534927 7 6 0 -1.245629 -0.331066 2.174489 8 1 0 -2.163316 -0.489273 1.619383 9 1 0 -2.175784 -0.576165 4.088402 10 7 0 0.099311 -1.059576 5.573096 11 8 0 1.224523 -1.199212 6.005004 12 8 0 -0.942571 -1.506958 6.004991 13 1 0 -0.184019 0.863290 4.818777 14 1 0 2.149936 0.064292 4.106840 15 1 0 2.123966 0.158575 1.630726 16 6 0 -0.878805 -1.156941 -0.716708 17 1 0 -1.947177 -0.985877 -0.550768 18 1 0 -0.706554 -1.109759 -1.795876 19 1 0 -0.628149 -2.167448 -0.379916 20 6 0 -0.430400 1.350121 -0.462143 21 1 0 0.216940 2.119308 -0.031262 22 1 0 -0.356591 1.409123 -1.552342 23 1 0 -1.465930 1.555855 -0.173854 24 1 0 1.038852 -0.227730 -0.356102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493444 0.000000 3 C 2.525523 1.430894 0.000000 4 C 3.783547 2.433147 1.361408 0.000000 5 C 4.346848 2.854073 2.464342 1.477440 0.000000 6 C 3.795764 2.430456 2.838066 2.513633 1.477807 7 C 2.546040 1.430991 2.472404 2.842797 2.467469 8 H 2.751365 2.176832 3.450377 3.926006 3.453779 9 H 4.685653 3.427114 3.922273 3.488185 2.201214 10 N 5.689708 4.217810 3.726278 2.545054 1.580861 11 O 6.259397 4.831744 4.014345 2.732403 2.372103 12 O 6.272763 4.836458 4.642941 3.603211 2.371605 13 H 4.948086 3.507563 3.085622 2.086098 1.109474 14 H 4.666998 3.429473 2.143118 1.085527 2.202501 15 H 2.709044 2.172155 1.085773 2.123988 3.454978 16 C 1.541409 2.553207 3.765028 4.890734 5.206386 17 H 2.204897 2.911413 4.294242 5.272466 5.299039 18 H 2.155250 3.467182 4.561725 5.786673 6.226687 19 H 2.196577 2.808542 3.846120 4.849479 5.157675 20 C 1.564776 2.462467 3.374742 4.543568 5.010780 21 H 2.221454 2.712482 3.195374 4.281534 4.891711 22 H 2.165330 3.400996 4.274994 5.522575 6.069050 23 H 2.210065 2.758726 3.869547 4.848886 4.997178 24 H 1.095998 2.105039 2.561518 3.913638 4.793325 6 7 8 9 10 6 C 0.000000 7 C 1.361349 0.000000 8 H 2.119361 1.084122 0.000000 9 H 1.085482 2.142037 2.470578 0.000000 10 N 2.544824 3.726945 4.590923 2.759358 0.000000 11 O 3.600825 4.639847 5.587051 3.952675 1.213320 12 O 2.734886 4.018372 4.664704 2.461810 1.213343 13 H 2.086395 3.089622 3.997896 2.563710 2.084871 14 H 3.488980 3.926850 5.009792 4.372914 2.760082 15 H 3.922688 3.448130 4.335969 5.006782 4.596238 16 C 4.339548 3.029134 2.748285 5.010841 6.366147 17 H 4.186946 2.889286 2.236713 4.662834 6.457186 18 H 5.409582 4.081760 3.764460 6.088357 7.413076 19 H 4.351218 3.206021 3.028236 4.989311 6.098765 20 C 4.433439 3.231535 3.274007 5.240649 6.520072 21 H 4.598207 3.606769 3.898069 5.473785 6.444220 22 H 5.467622 4.208078 4.114366 6.250505 7.554746 23 H 4.187397 3.020549 2.807952 4.818322 6.505221 24 H 4.523580 3.410780 3.771581 5.496262 6.060536 11 12 13 14 15 11 O 0.000000 12 O 2.188837 0.000000 13 H 2.764966 2.756915 0.000000 14 H 2.460865 3.954163 2.567605 0.000000 15 H 4.667643 5.595699 3.998386 2.478044 0.000000 16 C 7.043237 6.731108 5.933436 5.825057 4.032079 17 H 7.285832 6.652724 5.946441 6.291463 4.758455 18 H 8.036840 7.814538 6.922399 6.661831 4.621917 19 H 6.718414 6.426675 6.033991 5.729695 4.126403 20 C 7.145758 7.088656 5.309033 5.402508 3.510651 21 H 6.961631 7.136570 5.026055 5.008338 3.200535 22 H 8.149651 8.121588 6.396786 6.333844 4.224802 23 H 7.280606 6.916131 5.200895 5.798585 4.253969 24 H 6.437540 6.784244 5.428177 4.608430 2.296560 16 17 18 19 20 16 C 0.000000 17 H 1.094632 0.000000 18 H 1.093847 1.762041 0.000000 19 H 1.094249 1.779083 1.769123 0.000000 20 C 2.559537 2.786639 2.811781 3.524083 0.000000 21 H 3.521974 3.820401 3.793887 4.383151 1.093781 22 H 2.748760 3.044527 2.554712 3.773618 1.094286 23 H 2.828192 2.614204 3.211402 3.821953 1.094422 24 H 2.161222 3.086916 2.428450 2.557727 2.158601 21 22 23 24 21 H 0.000000 22 H 1.773974 0.000000 23 H 1.780411 1.775497 0.000000 24 H 2.507916 2.461206 3.080311 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.739263 0.278200 0.344201 2 6 0 1.273090 0.203783 0.070024 3 6 0 0.473485 1.383787 0.195234 4 6 0 -0.868269 1.354474 -0.033394 5 6 0 -1.514600 0.125000 -0.536859 6 6 0 -0.679581 -1.093819 -0.570619 7 6 0 0.658371 -1.025357 -0.328813 8 1 0 1.263090 -1.922686 -0.395410 9 1 0 -1.167500 -2.029487 -0.825039 10 7 0 -2.931372 -0.128168 0.117192 11 8 0 -3.489836 0.856351 0.554213 12 8 0 -3.332638 -1.272223 0.068961 13 1 0 -1.817324 0.331488 -1.584071 14 1 0 -1.494564 2.228447 0.115921 15 1 0 0.948084 2.302380 0.526663 16 6 0 3.302053 -0.912189 1.145564 17 1 0 3.275591 -1.847680 0.577782 18 1 0 4.349705 -0.706973 1.383919 19 1 0 2.764941 -1.057555 2.087775 20 6 0 3.462710 0.416094 -1.036427 21 1 0 3.116707 1.288770 -1.597742 22 1 0 4.532966 0.534345 -0.841411 23 1 0 3.319572 -0.479296 -1.649246 24 1 0 2.928990 1.202571 0.901653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3829676 0.4666284 0.4311935 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3424725455 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000184 0.000017 0.000003 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.985219914 A.U. after 7 cycles NFock= 7 Conv=0.93D-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 -0.000001636 -0.000001606 -0.000006731 2 6 -0.000003767 0.000000473 0.000003164 3 6 0.000002058 0.000000014 0.000002924 4 6 0.000004946 0.000000156 -0.000003424 5 6 0.000004304 -0.000000864 0.000006697 6 6 -0.000005030 0.000000577 -0.000003416 7 6 0.000003185 0.000002947 -0.000002297 8 1 -0.000001785 0.000000913 0.000002911 9 1 0.000002198 0.000001927 0.000002796 10 7 0.000000864 0.000007153 -0.000005770 11 8 0.000009019 -0.000000472 0.000002533 12 8 -0.000001053 0.000001846 0.000002463 13 1 0.000002761 0.000001980 -0.000000209 14 1 0.000002516 0.000000700 -0.000003037 15 1 -0.000000008 -0.000001874 -0.000002209 16 6 -0.000005267 -0.000006268 -0.000000190 17 1 -0.000001069 0.000001269 0.000001489 18 1 -0.000004969 -0.000001329 0.000001218 19 1 -0.000002231 0.000000301 0.000000555 20 6 0.000000270 -0.000009011 0.000003840 21 1 -0.000000125 0.000000983 -0.000002180 22 1 -0.000001167 -0.000000826 -0.000001621 23 1 -0.000000525 0.000000886 0.000000229 24 1 -0.000003487 0.000000126 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009019 RMS 0.000003169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007030 RMS 0.000001546 Search for a local minimum. Step number 29 out of a maximum of 134 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 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= 1.75D-08 DEPred=-8.27D-09 R=-2.12D+00 Trust test=-2.12D+00 RLast= 2.17D-03 DXMaxT set to 1.63D-01 ITU= -1 0 -1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00054 0.00108 0.00162 0.00266 0.00559 Eigenvalues --- 0.01566 0.01974 0.02055 0.02111 0.02135 Eigenvalues --- 0.02147 0.02403 0.03467 0.04146 0.04545 Eigenvalues --- 0.05063 0.05205 0.05232 0.05383 0.05676 Eigenvalues --- 0.05777 0.06804 0.07236 0.11658 0.14141 Eigenvalues --- 0.14812 0.15321 0.15457 0.15884 0.15959 Eigenvalues --- 0.15999 0.16082 0.16193 0.16269 0.16636 Eigenvalues --- 0.18301 0.18467 0.19932 0.21587 0.23026 Eigenvalues --- 0.23753 0.26841 0.27874 0.29230 0.31177 Eigenvalues --- 0.33712 0.33891 0.34038 0.34047 0.34176 Eigenvalues --- 0.34184 0.34260 0.34428 0.35040 0.35161 Eigenvalues --- 0.35188 0.35280 0.35921 0.39383 0.42201 Eigenvalues --- 0.43823 0.44753 0.46822 0.46999 0.81786 Eigenvalues --- 1.10805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.70446813D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.89056 0.17336 -0.01662 -0.06778 0.02048 Iteration 1 RMS(Cart)= 0.00029434 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 2.82220 0.00000 0.00001 0.00000 0.00001 2.82221 R2 2.91284 0.00000 -0.00001 -0.00001 -0.00002 2.91282 R3 2.95700 0.00000 -0.00001 0.00002 0.00001 2.95701 R4 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 R5 2.70400 0.00000 0.00001 0.00001 0.00001 2.70401 R6 2.70418 0.00000 0.00000 -0.00001 -0.00001 2.70417 R7 2.57269 0.00000 0.00000 -0.00001 -0.00001 2.57268 R8 2.05181 0.00000 0.00000 0.00000 0.00000 2.05181 R9 2.79196 0.00000 0.00001 0.00001 0.00002 2.79197 R10 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 R11 2.79265 0.00001 0.00000 0.00002 0.00002 2.79267 R12 2.98739 0.00000 -0.00001 -0.00005 -0.00006 2.98734 R13 2.09660 0.00000 0.00000 0.00000 0.00000 2.09661 R14 2.57258 0.00000 0.00000 0.00000 0.00000 2.57258 R15 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R16 2.04869 0.00000 0.00000 0.00000 0.00000 2.04870 R17 2.29284 0.00001 -0.00001 0.00002 0.00001 2.29285 R18 2.29289 0.00000 0.00001 0.00000 0.00001 2.29290 R19 2.06855 0.00000 -0.00001 0.00001 0.00000 2.06855 R20 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R21 2.06783 0.00000 0.00000 -0.00001 0.00000 2.06783 R22 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 R23 2.06790 0.00000 0.00000 0.00000 0.00000 2.06791 R24 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 A1 1.99919 0.00000 0.00004 0.00005 0.00008 1.99928 A2 1.87161 0.00000 -0.00002 -0.00007 -0.00009 1.87153 A3 1.88110 0.00000 0.00000 -0.00002 -0.00002 1.88108 A4 1.93688 0.00000 0.00000 0.00002 0.00002 1.93690 A5 1.90044 0.00000 0.00000 0.00003 0.00003 1.90047 A6 1.86963 0.00000 -0.00003 -0.00001 -0.00004 1.86960 A7 2.08456 0.00000 -0.00001 -0.00001 -0.00002 2.08454 A8 2.11262 0.00000 0.00001 0.00000 0.00001 2.11264 A9 2.08595 0.00000 0.00000 0.00000 0.00000 2.08596 A10 2.11565 0.00000 0.00000 0.00001 0.00001 2.11566 A11 2.07160 0.00000 0.00000 -0.00001 -0.00001 2.07160 A12 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A13 2.10168 0.00000 -0.00001 0.00000 -0.00001 2.10167 A14 2.12726 0.00000 0.00000 -0.00001 0.00000 2.12726 A15 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 A16 2.03412 0.00000 0.00000 -0.00001 -0.00001 2.03412 A17 1.96529 0.00000 0.00002 0.00002 0.00004 1.96533 A18 1.86098 0.00000 -0.00002 0.00000 -0.00002 1.86097 A19 1.96466 0.00000 -0.00001 -0.00001 -0.00001 1.96465 A20 1.86096 0.00000 0.00000 -0.00002 -0.00002 1.86093 A21 1.74750 0.00000 0.00000 0.00002 0.00002 1.74752 A22 2.10574 0.00000 0.00000 0.00001 0.00001 2.10575 A23 2.05137 0.00000 0.00000 -0.00001 -0.00002 2.05136 A24 2.12557 0.00000 0.00000 0.00001 0.00001 2.12558 A25 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A26 2.08111 0.00000 0.00001 0.00001 0.00002 2.08113 A27 2.08941 0.00000 -0.00001 -0.00001 -0.00002 2.08939 A28 2.01704 0.00000 0.00001 0.00002 0.00003 2.01706 A29 2.01633 0.00000 -0.00002 0.00000 -0.00002 2.01631 A30 2.24873 0.00000 0.00001 -0.00002 -0.00001 2.24872 A31 1.96222 0.00000 -0.00001 0.00001 0.00001 1.96223 A32 1.89452 0.00000 0.00001 0.00000 0.00001 1.89452 A33 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95091 A34 1.87184 0.00000 -0.00001 -0.00001 -0.00002 1.87182 A35 1.89782 0.00000 0.00001 0.00000 0.00001 1.89783 A36 1.88327 0.00000 0.00000 0.00000 0.00000 1.88327 A37 1.95719 0.00000 0.00000 0.00001 0.00002 1.95721 A38 1.88017 0.00000 -0.00001 0.00001 0.00000 1.88017 A39 1.94066 0.00000 0.00000 0.00002 0.00002 1.94068 A40 1.89086 0.00000 0.00000 -0.00002 -0.00002 1.89084 A41 1.90077 0.00000 0.00000 -0.00002 -0.00002 1.90076 A42 1.89243 0.00000 0.00000 0.00000 0.00000 1.89243 D1 2.41333 0.00000 0.00007 0.00042 0.00049 2.41382 D2 -0.73943 0.00000 0.00007 0.00035 0.00042 -0.73901 D3 -1.71226 0.00000 0.00008 0.00043 0.00051 -1.71175 D4 1.41816 0.00000 0.00008 0.00035 0.00044 1.41860 D5 0.29550 0.00000 0.00004 0.00037 0.00041 0.29592 D6 -2.85726 0.00000 0.00004 0.00030 0.00034 -2.85692 D7 1.18035 0.00000 -0.00008 -0.00010 -0.00018 1.18016 D8 -3.03500 0.00000 -0.00009 -0.00011 -0.00020 -3.03520 D9 -0.95985 0.00000 -0.00008 -0.00011 -0.00020 -0.96005 D10 -0.94190 0.00000 -0.00008 -0.00006 -0.00015 -0.94205 D11 1.12594 0.00000 -0.00009 -0.00007 -0.00016 1.12578 D12 -3.08210 0.00000 -0.00009 -0.00007 -0.00016 -3.08226 D13 -2.99566 0.00000 -0.00005 -0.00008 -0.00013 -2.99579 D14 -0.92782 0.00000 -0.00006 -0.00008 -0.00014 -0.92797 D15 1.14733 0.00000 -0.00006 -0.00009 -0.00014 1.14718 D16 1.00176 0.00000 -0.00007 -0.00001 -0.00009 1.00168 D17 3.08081 0.00000 -0.00008 -0.00003 -0.00011 3.08070 D18 -1.13108 0.00000 -0.00008 -0.00001 -0.00009 -1.13117 D19 -3.08607 0.00000 -0.00004 0.00001 -0.00003 -3.08610 D20 -1.00703 0.00000 -0.00005 0.00000 -0.00005 -1.00708 D21 1.06427 0.00000 -0.00004 0.00001 -0.00003 1.06424 D22 -1.01364 0.00000 -0.00005 0.00005 0.00000 -1.01365 D23 1.06540 0.00000 -0.00006 0.00003 -0.00003 1.06538 D24 3.13670 0.00000 -0.00006 0.00005 -0.00001 3.13669 D25 -3.13040 0.00000 0.00006 -0.00007 -0.00001 -3.13041 D26 -0.04175 0.00000 0.00002 -0.00005 -0.00003 -0.04178 D27 0.02219 0.00000 0.00006 0.00000 0.00006 0.02226 D28 3.11084 0.00000 0.00002 0.00002 0.00004 3.11089 D29 3.13459 0.00000 -0.00005 0.00005 0.00000 3.13459 D30 0.04081 0.00000 -0.00002 0.00007 0.00005 0.04086 D31 -0.01819 0.00000 -0.00005 -0.00002 -0.00007 -0.01826 D32 -3.11196 0.00000 -0.00002 0.00000 -0.00003 -3.11199 D33 -0.09702 0.00000 -0.00005 0.00002 -0.00003 -0.09705 D34 3.07645 0.00000 -0.00004 0.00003 -0.00002 3.07643 D35 3.09820 0.00000 -0.00001 0.00001 0.00000 3.09820 D36 -0.01151 0.00000 -0.00001 0.00001 0.00001 -0.01151 D37 0.16021 0.00000 0.00003 -0.00003 0.00000 0.16020 D38 2.46882 0.00000 0.00004 -0.00003 0.00001 2.46883 D39 -1.91463 0.00000 0.00004 0.00000 0.00004 -1.91459 D40 -3.01195 0.00000 0.00002 -0.00003 -0.00001 -3.01196 D41 -0.70334 0.00000 0.00003 -0.00003 0.00000 -0.70334 D42 1.19640 0.00000 0.00003 0.00000 0.00003 1.19643 D43 -0.15672 0.00000 -0.00001 0.00001 -0.00001 -0.15672 D44 3.01824 0.00000 -0.00001 0.00000 -0.00001 3.01823 D45 -2.46561 0.00000 -0.00004 -0.00001 -0.00004 -2.46566 D46 0.70935 0.00000 -0.00004 -0.00002 -0.00005 0.70929 D47 1.91814 0.00000 -0.00004 -0.00001 -0.00005 1.91809 D48 -1.19009 0.00000 -0.00004 -0.00002 -0.00006 -1.19015 D49 0.41382 0.00000 -0.00018 -0.00014 -0.00032 0.41350 D50 -2.77340 0.00000 -0.00018 -0.00013 -0.00031 -2.77371 D51 2.75619 0.00000 -0.00016 -0.00014 -0.00030 2.75589 D52 -0.43103 0.00000 -0.00016 -0.00013 -0.00030 -0.43133 D53 -1.55672 0.00000 -0.00016 -0.00016 -0.00032 -1.55704 D54 1.53925 0.00000 -0.00016 -0.00015 -0.00032 1.53893 D55 0.08949 0.00000 0.00003 0.00002 0.00004 0.08953 D56 -3.10015 0.00000 0.00000 0.00000 0.00000 -3.10015 D57 -3.08691 0.00000 0.00002 0.00003 0.00005 -3.08686 D58 0.00664 0.00000 0.00000 0.00001 0.00001 0.00664 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.831671D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4934 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5414 -DE/DX = 0.0 ! ! R3 R(1,20) 1.5648 -DE/DX = 0.0 ! ! R4 R(1,24) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4309 -DE/DX = 0.0 ! ! R6 R(2,7) 1.431 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3614 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0858 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4774 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0855 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4778 -DE/DX = 0.0 ! ! R12 R(5,10) 1.5809 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1095 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3613 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0855 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0841 -DE/DX = 0.0 ! ! R17 R(10,11) 1.2133 -DE/DX = 0.0 ! ! R18 R(10,12) 1.2133 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0946 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0938 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0942 -DE/DX = 0.0 ! ! R22 R(20,21) 1.0938 -DE/DX = 0.0 ! ! R23 R(20,22) 1.0943 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,16) 114.5452 -DE/DX = 0.0 ! ! A2 A(2,1,20) 107.2355 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.7793 -DE/DX = 0.0 ! ! A4 A(16,1,20) 110.9749 -DE/DX = 0.0 ! ! A5 A(16,1,24) 108.8872 -DE/DX = 0.0 ! ! A6 A(20,1,24) 107.1222 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4362 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.0443 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5164 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.2181 -DE/DX = 0.0 ! ! A11 A(2,3,15) 118.6942 -DE/DX = 0.0 ! ! A12 A(4,3,15) 120.0181 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4174 -DE/DX = 0.0 ! ! A14 A(3,4,14) 121.883 -DE/DX = 0.0 ! ! A15 A(5,4,14) 117.6755 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.5466 -DE/DX = 0.0 ! ! A17 A(4,5,10) 112.6028 -DE/DX = 0.0 ! ! A18 A(4,5,13) 106.6266 -DE/DX = 0.0 ! ! A19 A(6,5,10) 112.5669 -DE/DX = 0.0 ! ! A20 A(6,5,13) 106.625 -DE/DX = 0.0 ! ! A21 A(10,5,13) 100.1244 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.6501 -DE/DX = 0.0 ! ! A23 A(5,6,9) 117.5351 -DE/DX = 0.0 ! ! A24 A(7,6,9) 121.7862 -DE/DX = 0.0 ! ! A25 A(2,7,6) 120.9904 -DE/DX = 0.0 ! ! A26 A(2,7,8) 119.2389 -DE/DX = 0.0 ! ! A27 A(6,7,8) 119.7142 -DE/DX = 0.0 ! ! A28 A(5,10,11) 115.5676 -DE/DX = 0.0 ! ! A29 A(5,10,12) 115.5271 -DE/DX = 0.0 ! ! A30 A(11,10,12) 128.8429 -DE/DX = 0.0 ! ! A31 A(1,16,17) 112.427 -DE/DX = 0.0 ! ! A32 A(1,16,18) 108.5478 -DE/DX = 0.0 ! ! A33 A(1,16,19) 111.7793 -DE/DX = 0.0 ! ! A34 A(17,16,18) 107.2483 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.7373 -DE/DX = 0.0 ! ! A36 A(18,16,19) 107.9035 -DE/DX = 0.0 ! ! A37 A(1,20,21) 112.1388 -DE/DX = 0.0 ! ! A38 A(1,20,22) 107.7258 -DE/DX = 0.0 ! ! A39 A(1,20,23) 111.1915 -DE/DX = 0.0 ! ! A40 A(21,20,22) 108.3384 -DE/DX = 0.0 ! ! A41 A(21,20,23) 108.9064 -DE/DX = 0.0 ! ! A42 A(22,20,23) 108.4282 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 138.2738 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -42.3663 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -98.1052 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) 81.2548 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) 16.9312 -DE/DX = 0.0 ! ! D6 D(24,1,2,7) -163.7089 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) 67.6289 -DE/DX = 0.0 ! ! D8 D(2,1,16,18) -173.8927 -DE/DX = 0.0 ! ! D9 D(2,1,16,19) -54.9955 -DE/DX = 0.0 ! ! D10 D(20,1,16,17) -53.9669 -DE/DX = 0.0 ! ! D11 D(20,1,16,18) 64.5115 -DE/DX = 0.0 ! ! D12 D(20,1,16,19) -176.5913 -DE/DX = 0.0 ! ! D13 D(24,1,16,17) -171.6386 -DE/DX = 0.0 ! ! D14 D(24,1,16,18) -53.1602 -DE/DX = 0.0 ! ! D15 D(24,1,16,19) 65.737 -DE/DX = 0.0 ! ! D16 D(2,1,20,21) 57.3969 -DE/DX = 0.0 ! ! D17 D(2,1,20,22) 176.5172 -DE/DX = 0.0 ! ! D18 D(2,1,20,23) -64.8061 -DE/DX = 0.0 ! ! D19 D(16,1,20,21) -176.8187 -DE/DX = 0.0 ! ! D20 D(16,1,20,22) -57.6983 -DE/DX = 0.0 ! ! D21 D(16,1,20,23) 60.9784 -DE/DX = 0.0 ! ! D22 D(24,1,20,21) -58.0773 -DE/DX = 0.0 ! ! D23 D(24,1,20,22) 61.043 -DE/DX = 0.0 ! ! D24 D(24,1,20,23) 179.7197 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -179.3587 -DE/DX = 0.0 ! ! D26 D(1,2,3,15) -2.3919 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 1.2715 -DE/DX = 0.0 ! ! D28 D(7,2,3,15) 178.2383 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) 179.5985 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 2.3384 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) -1.042 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -178.3021 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -5.559 -DE/DX = 0.0 ! ! D34 D(2,3,4,14) 176.2674 -DE/DX = 0.0 ! ! D35 D(15,3,4,5) 177.514 -DE/DX = 0.0 ! ! D36 D(15,3,4,14) -0.6597 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 9.1791 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) 141.4527 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) -109.7005 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -172.572 -DE/DX = 0.0 ! ! D41 D(14,4,5,10) -40.2984 -DE/DX = 0.0 ! ! D42 D(14,4,5,13) 68.5484 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) -8.9792 -DE/DX = 0.0 ! ! D44 D(4,5,6,9) 172.9326 -DE/DX = 0.0 ! ! D45 D(10,5,6,7) -141.2692 -DE/DX = 0.0 ! ! D46 D(10,5,6,9) 40.6426 -DE/DX = 0.0 ! ! D47 D(13,5,6,7) 109.9012 -DE/DX = 0.0 ! ! D48 D(13,5,6,9) -68.187 -DE/DX = 0.0 ! ! D49 D(4,5,10,11) 23.71 -DE/DX = 0.0 ! ! D50 D(4,5,10,12) -158.9042 -DE/DX = 0.0 ! ! D51 D(6,5,10,11) 157.9178 -DE/DX = 0.0 ! ! D52 D(6,5,10,12) -24.6963 -DE/DX = 0.0 ! ! D53 D(13,5,10,11) -89.1936 -DE/DX = 0.0 ! ! D54 D(13,5,10,12) 88.1923 -DE/DX = 0.0 ! ! D55 D(5,6,7,2) 5.1273 -DE/DX = 0.0 ! ! D56 D(5,6,7,8) -177.6255 -DE/DX = 0.0 ! ! D57 D(9,6,7,2) -176.867 -DE/DX = 0.0 ! ! D58 D(9,6,7,8) 0.3802 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000514 -0.091578 -0.032793 2 6 0 -0.021612 -0.133941 1.459886 3 6 0 1.198899 0.038957 2.186464 4 6 0 1.222612 -0.005954 3.546924 5 6 0 -0.035602 -0.113416 4.313850 6 6 0 -1.263367 -0.377589 3.534927 7 6 0 -1.245629 -0.331066 2.174489 8 1 0 -2.163316 -0.489273 1.619383 9 1 0 -2.175784 -0.576165 4.088402 10 7 0 0.099311 -1.059576 5.573096 11 8 0 1.224523 -1.199212 6.005004 12 8 0 -0.942571 -1.506958 6.004991 13 1 0 -0.184019 0.863290 4.818777 14 1 0 2.149936 0.064292 4.106840 15 1 0 2.123966 0.158575 1.630726 16 6 0 -0.878805 -1.156941 -0.716708 17 1 0 -1.947177 -0.985877 -0.550768 18 1 0 -0.706554 -1.109759 -1.795876 19 1 0 -0.628149 -2.167448 -0.379916 20 6 0 -0.430400 1.350121 -0.462143 21 1 0 0.216940 2.119308 -0.031262 22 1 0 -0.356591 1.409123 -1.552342 23 1 0 -1.465930 1.555855 -0.173854 24 1 0 1.038852 -0.227730 -0.356102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493444 0.000000 3 C 2.525523 1.430894 0.000000 4 C 3.783547 2.433147 1.361408 0.000000 5 C 4.346848 2.854073 2.464342 1.477440 0.000000 6 C 3.795764 2.430456 2.838066 2.513633 1.477807 7 C 2.546040 1.430991 2.472404 2.842797 2.467469 8 H 2.751365 2.176832 3.450377 3.926006 3.453779 9 H 4.685653 3.427114 3.922273 3.488185 2.201214 10 N 5.689708 4.217810 3.726278 2.545054 1.580861 11 O 6.259397 4.831744 4.014345 2.732403 2.372103 12 O 6.272763 4.836458 4.642941 3.603211 2.371605 13 H 4.948086 3.507563 3.085622 2.086098 1.109474 14 H 4.666998 3.429473 2.143118 1.085527 2.202501 15 H 2.709044 2.172155 1.085773 2.123988 3.454978 16 C 1.541409 2.553207 3.765028 4.890734 5.206386 17 H 2.204897 2.911413 4.294242 5.272466 5.299039 18 H 2.155250 3.467182 4.561725 5.786673 6.226687 19 H 2.196577 2.808542 3.846120 4.849479 5.157675 20 C 1.564776 2.462467 3.374742 4.543568 5.010780 21 H 2.221454 2.712482 3.195374 4.281534 4.891711 22 H 2.165330 3.400996 4.274994 5.522575 6.069050 23 H 2.210065 2.758726 3.869547 4.848886 4.997178 24 H 1.095998 2.105039 2.561518 3.913638 4.793325 6 7 8 9 10 6 C 0.000000 7 C 1.361349 0.000000 8 H 2.119361 1.084122 0.000000 9 H 1.085482 2.142037 2.470578 0.000000 10 N 2.544824 3.726945 4.590923 2.759358 0.000000 11 O 3.600825 4.639847 5.587051 3.952675 1.213320 12 O 2.734886 4.018372 4.664704 2.461810 1.213343 13 H 2.086395 3.089622 3.997896 2.563710 2.084871 14 H 3.488980 3.926850 5.009792 4.372914 2.760082 15 H 3.922688 3.448130 4.335969 5.006782 4.596238 16 C 4.339548 3.029134 2.748285 5.010841 6.366147 17 H 4.186946 2.889286 2.236713 4.662834 6.457186 18 H 5.409582 4.081760 3.764460 6.088357 7.413076 19 H 4.351218 3.206021 3.028236 4.989311 6.098765 20 C 4.433439 3.231535 3.274007 5.240649 6.520072 21 H 4.598207 3.606769 3.898069 5.473785 6.444220 22 H 5.467622 4.208078 4.114366 6.250505 7.554746 23 H 4.187397 3.020549 2.807952 4.818322 6.505221 24 H 4.523580 3.410780 3.771581 5.496262 6.060536 11 12 13 14 15 11 O 0.000000 12 O 2.188837 0.000000 13 H 2.764966 2.756915 0.000000 14 H 2.460865 3.954163 2.567605 0.000000 15 H 4.667643 5.595699 3.998386 2.478044 0.000000 16 C 7.043237 6.731108 5.933436 5.825057 4.032079 17 H 7.285832 6.652724 5.946441 6.291463 4.758455 18 H 8.036840 7.814538 6.922399 6.661831 4.621917 19 H 6.718414 6.426675 6.033991 5.729695 4.126403 20 C 7.145758 7.088656 5.309033 5.402508 3.510651 21 H 6.961631 7.136570 5.026055 5.008338 3.200535 22 H 8.149651 8.121588 6.396786 6.333844 4.224802 23 H 7.280606 6.916131 5.200895 5.798585 4.253969 24 H 6.437540 6.784244 5.428177 4.608430 2.296560 16 17 18 19 20 16 C 0.000000 17 H 1.094632 0.000000 18 H 1.093847 1.762041 0.000000 19 H 1.094249 1.779083 1.769123 0.000000 20 C 2.559537 2.786639 2.811781 3.524083 0.000000 21 H 3.521974 3.820401 3.793887 4.383151 1.093781 22 H 2.748760 3.044527 2.554712 3.773618 1.094286 23 H 2.828192 2.614204 3.211402 3.821953 1.094422 24 H 2.161222 3.086916 2.428450 2.557727 2.158601 21 22 23 24 21 H 0.000000 22 H 1.773974 0.000000 23 H 1.780411 1.775497 0.000000 24 H 2.507916 2.461206 3.080311 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.739263 0.278200 0.344201 2 6 0 1.273090 0.203783 0.070024 3 6 0 0.473485 1.383787 0.195234 4 6 0 -0.868269 1.354474 -0.033394 5 6 0 -1.514600 0.125000 -0.536859 6 6 0 -0.679581 -1.093819 -0.570619 7 6 0 0.658371 -1.025357 -0.328813 8 1 0 1.263090 -1.922686 -0.395410 9 1 0 -1.167500 -2.029487 -0.825039 10 7 0 -2.931372 -0.128168 0.117192 11 8 0 -3.489836 0.856351 0.554213 12 8 0 -3.332638 -1.272223 0.068961 13 1 0 -1.817324 0.331488 -1.584071 14 1 0 -1.494564 2.228447 0.115921 15 1 0 0.948084 2.302380 0.526663 16 6 0 3.302053 -0.912189 1.145564 17 1 0 3.275591 -1.847680 0.577782 18 1 0 4.349705 -0.706973 1.383919 19 1 0 2.764941 -1.057555 2.087775 20 6 0 3.462710 0.416094 -1.036427 21 1 0 3.116707 1.288770 -1.597742 22 1 0 4.532966 0.534345 -0.841411 23 1 0 3.319572 -0.479296 -1.649246 24 1 0 2.928990 1.202571 0.901653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3829676 0.4666284 0.4311935 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35800 -19.35794 -14.74766 -10.44850 -10.44588 Alpha occ. eigenvalues -- -10.42673 -10.42636 -10.40061 -10.40025 -10.37263 Alpha occ. eigenvalues -- -10.33877 -10.32838 -1.40251 -1.23746 -1.08008 Alpha occ. eigenvalues -- -1.00953 -0.96730 -0.94364 -0.86215 -0.83966 Alpha occ. eigenvalues -- -0.81504 -0.79270 -0.75391 -0.72859 -0.71946 Alpha occ. eigenvalues -- -0.68613 -0.67359 -0.66524 -0.65594 -0.63488 Alpha occ. eigenvalues -- -0.61795 -0.60003 -0.58666 -0.57447 -0.55002 Alpha occ. eigenvalues -- -0.53960 -0.52133 -0.50960 -0.49843 -0.49526 Alpha occ. eigenvalues -- -0.48345 -0.47449 -0.46358 -0.46019 Alpha virt. eigenvalues -- -0.31387 -0.22505 -0.20549 -0.12693 -0.08783 Alpha virt. eigenvalues -- -0.05351 -0.05136 -0.03834 -0.02662 -0.00224 Alpha virt. eigenvalues -- 0.00251 0.00448 0.01043 0.02456 0.03410 Alpha virt. eigenvalues -- 0.04060 0.04530 0.05054 0.06547 0.08316 Alpha virt. eigenvalues -- 0.09827 0.10731 0.12933 0.15749 0.16486 Alpha virt. eigenvalues -- 0.23269 0.27940 0.28724 0.31425 0.32368 Alpha virt. eigenvalues -- 0.32725 0.34313 0.35858 0.36817 0.37700 Alpha virt. eigenvalues -- 0.38028 0.39759 0.40621 0.41303 0.43516 Alpha virt. eigenvalues -- 0.44367 0.46812 0.47252 0.49912 0.51765 Alpha virt. eigenvalues -- 0.53916 0.55647 0.57999 0.58736 0.61732 Alpha virt. eigenvalues -- 0.62734 0.63861 0.64897 0.65276 0.67237 Alpha virt. eigenvalues -- 0.67641 0.68435 0.68514 0.70310 0.70554 Alpha virt. eigenvalues -- 0.74297 0.74721 0.76252 0.76647 0.77905 Alpha virt. eigenvalues -- 0.78942 0.79306 0.80655 0.82301 0.83708 Alpha virt. eigenvalues -- 0.84284 0.86310 0.87369 0.89285 0.91984 Alpha virt. eigenvalues -- 0.94982 0.95496 0.98614 0.99275 1.02011 Alpha virt. eigenvalues -- 1.10844 1.16237 1.18651 1.20090 1.21055 Alpha virt. eigenvalues -- 1.24599 1.25448 1.27650 1.28768 1.34020 Alpha virt. eigenvalues -- 1.34661 1.35603 1.44512 1.47105 1.49938 Alpha virt. eigenvalues -- 1.53071 1.54168 1.56874 1.59290 1.61010 Alpha virt. eigenvalues -- 1.63755 1.64253 1.65479 1.68141 1.70813 Alpha virt. eigenvalues -- 1.72828 1.76830 1.76907 1.78950 1.80789 Alpha virt. eigenvalues -- 1.82040 1.83097 1.85008 1.86828 1.89372 Alpha virt. eigenvalues -- 1.90809 1.92033 1.96092 1.97452 1.99073 Alpha virt. eigenvalues -- 2.00111 2.03166 2.08165 2.10286 2.12009 Alpha virt. eigenvalues -- 2.13176 2.15260 2.20041 2.24026 2.30357 Alpha virt. eigenvalues -- 2.31077 2.33132 2.34429 2.36586 2.39861 Alpha virt. eigenvalues -- 2.48107 2.50018 2.52109 2.54102 2.54972 Alpha virt. eigenvalues -- 2.58621 2.67038 2.71297 2.71543 2.74307 Alpha virt. eigenvalues -- 2.85582 2.89488 3.10984 3.50329 3.66036 Alpha virt. eigenvalues -- 3.73193 3.90065 3.91907 4.00500 4.03717 Alpha virt. eigenvalues -- 4.11122 4.13560 4.23958 4.37982 4.50687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059763 0.363905 -0.047536 0.006485 0.000173 0.005667 2 C 0.363905 4.762953 0.470633 -0.005970 -0.036837 -0.003560 3 C -0.047536 0.470633 4.950131 0.517983 -0.032300 -0.022871 4 C 0.006485 -0.005970 0.517983 4.987370 0.340097 -0.052149 5 C 0.000173 -0.036837 -0.032300 0.340097 5.373021 0.339994 6 C 0.005667 -0.003560 -0.022871 -0.052149 0.339994 4.979563 7 C -0.052960 0.455061 -0.055718 -0.022001 -0.033091 0.528783 8 H -0.007297 -0.041703 0.004857 -0.000266 0.004586 -0.038887 9 H -0.000100 0.002903 0.000217 0.003282 -0.035787 0.355286 10 N 0.000001 -0.000219 0.001408 -0.027559 0.166127 -0.027234 11 O 0.000000 -0.000004 0.001194 0.008725 -0.107366 0.003891 12 O 0.000000 -0.000004 0.000021 0.004000 -0.107272 0.008507 13 H 0.000009 0.000651 -0.001614 -0.021832 0.338515 -0.021973 14 H -0.000100 0.002950 -0.019986 0.354390 -0.035775 0.003252 15 H -0.007235 -0.039164 0.371731 -0.040096 0.004527 -0.000293 16 C 0.348113 -0.037530 0.003297 -0.000308 0.000020 0.000056 17 H -0.029242 -0.009612 -0.000076 0.000010 -0.000003 0.000200 18 H -0.025500 0.004462 -0.000092 0.000003 0.000000 0.000000 19 H -0.032361 -0.002401 0.000240 0.000004 -0.000004 -0.000076 20 C 0.334840 -0.037978 -0.002437 -0.000322 -0.000063 -0.000074 21 H -0.031083 -0.002695 0.002110 -0.000105 0.000010 -0.000011 22 H -0.027861 0.004801 -0.000023 0.000005 0.000001 0.000003 23 H -0.031101 -0.009754 -0.000052 0.000029 0.000001 -0.000008 24 H 0.382638 -0.051998 -0.005367 0.000502 0.000002 -0.000194 7 8 9 10 11 12 1 C -0.052960 -0.007297 -0.000100 0.000001 0.000000 0.000000 2 C 0.455061 -0.041703 0.002903 -0.000219 -0.000004 -0.000004 3 C -0.055718 0.004857 0.000217 0.001408 0.001194 0.000021 4 C -0.022001 -0.000266 0.003282 -0.027559 0.008725 0.004000 5 C -0.033091 0.004586 -0.035787 0.166127 -0.107366 -0.107272 6 C 0.528783 -0.038887 0.355286 -0.027234 0.003891 0.008507 7 C 4.946191 0.371608 -0.020985 0.001445 0.000027 0.001183 8 H 0.371608 0.487432 -0.004064 -0.000031 0.000001 0.000000 9 H -0.020985 -0.004064 0.437387 -0.003807 0.000124 0.011105 10 N 0.001445 -0.000031 -0.003807 5.811565 0.301144 0.299814 11 O 0.000027 0.000001 0.000124 0.301144 8.170071 -0.085722 12 O 0.001183 0.000000 0.011105 0.299814 -0.085722 8.171228 13 H -0.001520 -0.000139 -0.000223 -0.023265 -0.000835 -0.000851 14 H 0.000198 0.000008 -0.000083 -0.003813 0.011066 0.000125 15 H 0.005098 -0.000073 0.000008 -0.000030 0.000001 0.000001 16 C -0.005986 0.004549 0.000000 0.000000 0.000000 0.000000 17 H 0.002660 0.004084 0.000002 0.000000 0.000000 0.000000 18 H 0.000097 -0.000158 0.000000 0.000000 0.000000 0.000000 19 H -0.000127 -0.000031 0.000001 0.000000 0.000000 0.000000 20 C -0.004611 0.000170 0.000002 0.000000 0.000000 0.000000 21 H -0.000166 0.000026 0.000000 0.000000 0.000000 0.000000 22 H -0.000015 -0.000044 0.000000 0.000000 0.000000 0.000000 23 H 0.004463 0.000728 0.000002 0.000000 0.000000 0.000000 24 H 0.005885 0.000139 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000009 -0.000100 -0.007235 0.348113 -0.029242 -0.025500 2 C 0.000651 0.002950 -0.039164 -0.037530 -0.009612 0.004462 3 C -0.001614 -0.019986 0.371731 0.003297 -0.000076 -0.000092 4 C -0.021832 0.354390 -0.040096 -0.000308 0.000010 0.000003 5 C 0.338515 -0.035775 0.004527 0.000020 -0.000003 0.000000 6 C -0.021973 0.003252 -0.000293 0.000056 0.000200 0.000000 7 C -0.001520 0.000198 0.005098 -0.005986 0.002660 0.000097 8 H -0.000139 0.000008 -0.000073 0.004549 0.004084 -0.000158 9 H -0.000223 -0.000083 0.000008 0.000000 0.000002 0.000000 10 N -0.023265 -0.003813 -0.000030 0.000000 0.000000 0.000000 11 O -0.000835 0.011066 0.000001 0.000000 0.000000 0.000000 12 O -0.000851 0.000125 0.000001 0.000000 0.000000 0.000000 13 H 0.430737 -0.000169 -0.000138 -0.000001 0.000000 0.000000 14 H -0.000169 0.436460 -0.004046 0.000001 0.000000 0.000000 15 H -0.000138 -0.004046 0.486027 0.000186 0.000001 -0.000013 16 C -0.000001 0.000001 0.000186 5.116700 0.372097 0.376786 17 H 0.000000 0.000000 0.000001 0.372097 0.534623 -0.024370 18 H 0.000000 0.000000 -0.000013 0.376786 -0.024370 0.494046 19 H 0.000000 0.000000 0.000007 0.376886 -0.027968 -0.023348 20 C 0.000012 0.000002 0.000332 -0.044870 -0.004405 -0.004029 21 H -0.000003 0.000001 0.000292 0.004319 -0.000002 -0.000023 22 H 0.000000 0.000000 -0.000028 -0.003709 -0.000296 0.003565 23 H -0.000001 0.000000 0.000002 -0.004906 0.003918 -0.000203 24 H -0.000001 -0.000008 0.005620 -0.040515 0.004418 -0.004016 19 20 21 22 23 24 1 C -0.032361 0.334840 -0.031083 -0.027861 -0.031101 0.382638 2 C -0.002401 -0.037978 -0.002695 0.004801 -0.009754 -0.051998 3 C 0.000240 -0.002437 0.002110 -0.000023 -0.000052 -0.005367 4 C 0.000004 -0.000322 -0.000105 0.000005 0.000029 0.000502 5 C -0.000004 -0.000063 0.000010 0.000001 0.000001 0.000002 6 C -0.000076 -0.000074 -0.000011 0.000003 -0.000008 -0.000194 7 C -0.000127 -0.004611 -0.000166 -0.000015 0.004463 0.005885 8 H -0.000031 0.000170 0.000026 -0.000044 0.000728 0.000139 9 H 0.000001 0.000002 0.000000 0.000000 0.000002 0.000002 10 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000012 -0.000003 0.000000 -0.000001 -0.000001 14 H 0.000000 0.000002 0.000001 0.000000 0.000000 -0.000008 15 H 0.000007 0.000332 0.000292 -0.000028 0.000002 0.005620 16 C 0.376886 -0.044870 0.004319 -0.003709 -0.004906 -0.040515 17 H -0.027968 -0.004405 -0.000002 -0.000296 0.003918 0.004418 18 H -0.023348 -0.004029 -0.000023 0.003565 -0.000203 -0.004016 19 H 0.522290 0.004100 -0.000140 0.000015 -0.000012 -0.001731 20 C 0.004100 5.123957 0.372934 0.377933 0.375991 -0.033680 21 H -0.000140 0.372934 0.526850 -0.023284 -0.028035 -0.002991 22 H 0.000015 0.377933 -0.023284 0.483636 -0.023264 -0.004069 23 H -0.000012 0.375991 -0.028035 -0.023264 0.527067 0.004566 24 H -0.001731 -0.033680 -0.002991 -0.004069 0.004566 0.551004 Mulliken charges: 1 1 C -0.209219 2 C 0.211112 3 C -0.135751 4 C -0.052277 5 C -0.178575 6 C -0.057872 7 C -0.125518 8 H 0.214506 9 H 0.254727 10 N 0.504454 11 O -0.302316 12 O -0.302135 13 H 0.302640 14 H 0.255525 15 H 0.217280 16 C -0.465184 17 H 0.173962 18 H 0.202794 19 H 0.184658 20 C -0.457804 21 H 0.181996 22 H 0.212635 23 H 0.180570 24 H 0.189794 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019425 2 C 0.211112 3 C 0.081529 4 C 0.203248 5 C 0.124065 6 C 0.196855 7 C 0.088987 10 N 0.504454 11 O -0.302316 12 O -0.302135 16 C 0.096229 20 C 0.117397 Electronic spatial extent (au): = 2585.9340 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2443 Y= 1.0141 Z= -1.8310 Tot= 4.7324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1151 YY= -58.4863 ZZ= -64.1967 XY= -1.5197 XZ= 5.8229 YZ= 1.1109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8176 YY= -0.5536 ZZ= -6.2640 XY= -1.5197 XZ= 5.8229 YZ= 1.1109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.1935 YYY= 4.2557 ZZZ= 0.0344 XYY= -1.5265 XXY= 4.9191 XXZ= -9.1530 XZZ= -9.2493 YZZ= -1.4223 YYZ= -0.8968 XYZ= 0.5745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2363.1221 YYYY= -397.6802 ZZZZ= -232.3593 XXXY= -0.3475 XXXZ= 42.2701 YYYX= -4.1144 YYYZ= 17.1822 ZZZX= 3.5617 ZZZY= -1.9457 XXYY= -493.4881 XXZZ= -430.5686 YYZZ= -112.8467 XXYZ= -9.6908 YYXZ= 2.4839 ZZXY= 2.1425 N-N= 6.853424725455D+02 E-N=-2.645887343894D+03 KE= 5.497742521163D+02 B after Tr= -0.001192 0.132360 -0.077927 Rot= 0.999369 -0.021153 -0.001211 0.028502 Ang= -4.07 deg. Final structure in terms of initial Z-matrix: C C,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,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,5,A7,4,D6,0 N,5,B9,4,A8,3,D7,0 O,10,B10,5,A9,4,D8,0 O,10,B11,5,A10,4,D9,0 H,5,B12,4,A11,3,D10,0 H,4,B13,5,A12,6,D11,0 H,3,B14,4,A13,5,D12,0 C,1,B15,2,A14,3,D13,0 H,16,B16,1,A15,2,D14,0 H,16,B17,1,A16,2,D15,0 H,16,B18,1,A17,2,D16,0 C,1,B19,2,A18,3,D17,0 H,20,B20,1,A19,2,D18,0 H,20,B21,1,A20,2,D19,0 H,20,B22,1,A21,2,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.49344366 B2=1.43089359 B3=1.36140784 B4=1.47743957 B5=1.47780749 B6=1.43099092 B7=1.08412232 B8=1.08548189 B9=1.58086081 B10=1.21332044 B11=1.21334337 B12=1.10947403 B13=1.08552711 B14=1.08577282 B15=1.54140852 B16=1.09463174 B17=1.09384713 B18=1.09424925 B19=1.56477575 B20=1.09378068 B21=1.09428607 B22=1.09442177 B23=1.09599791 A1=119.43624342 A2=121.21809257 A3=120.41740046 A4=116.54657757 A5=119.51638558 A6=119.23894606 A7=117.53509043 A8=112.60278309 A9=115.56761697 A10=115.52712495 A11=106.62656683 A12=117.67552137 A13=120.01814757 A14=114.54515357 A15=112.42699647 A16=108.54779264 A17=111.7792712 A18=107.23545873 A19=112.13880635 A20=107.72584513 A21=111.19147278 A22=107.77928256 D1=-179.35866064 D2=-5.5589983 D3=9.17911878 D4=1.27152245 D5=-178.30214609 D6=172.93258999 D7=141.45270025 D8=23.71000562 D9=-158.90415638 D10=-109.70045109 D11=-172.57202498 D12=177.51398151 D13=138.2737864 D14=67.62892036 D15=-173.89268786 D16=-54.99545575 D17=-98.10516263 D18=57.39687309 D19=176.51721845 D20=-64.80606977 D21=16.9311803 1\1\GINC-COMPUTE-0-43\FOpt\RB3LYP\6-31G(d)\C9H12N1O2(1+)\BESSELMAN\12- Jun-2013\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H12O2N par a\\1,1\C,-0.0173816093,-0.1997304675,-0.0506691042\C,-0.0395072004,-0. 2420938771,1.4420096149\C,1.1810037432,-0.0691958953,2.168587747\C,1.2 04717176,-0.1141067892,3.5290479601\C,-0.0534974725,-0.2215682521,4.29 59740474\C,-1.2812622611,-0.4857413098,3.5170509387\C,-1.2635247044,-0 .4392185033,2.1566130276\H,-2.1812115768,-0.5974256781,1.6015071766\H, -2.1936791164,-0.6843172071,4.070525441\N,0.081415333,-1.1677285303,5. 5552199177\O,1.206628119,-1.3073644411,5.98712787\O,-0.9604664817,-1.6 151108026,5.9871151941\H,-0.2019137963,0.7551373079,4.8009012451\H,2.1 320409003,-0.0438607405,4.0889634142\H,2.1060708801,0.0504224587,1.612 8496349\C,-0.8967003882,-1.2650939136,-0.7345838937\H,-1.9650727699,-1 .0940295344,-0.5686439053\H,-0.7244497503,-1.2179116089,-1.813752601\H ,-0.6460441471,-2.2756009634,-0.3977925945\C,-0.4482951409,1.241968231 7,-0.4800192512\H,0.1990446114,2.0111553909,-0.0491381472\H,-0.3744860 424,1.3009706789,-1.5702178233\H,-1.4838250188,1.4477021696,-0.1917304 727\H,1.0209563231,-0.3358821018,-0.3739777468\\Version=EM64L-G09RevD. 01\State=1-A\HF=-554.9852199\RMSD=9.265e-09\RMSF=3.169e-06\Dipole=-0.0 475801,1.1058986,-1.4970715\Quadrupole=-0.440341,-5.9019269,6.3422678, 1.1939145,0.283863,2.3117749\PG=C01 [X(C9H12N1O2)]\\@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 1 hours 10 minutes 20.7 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 12 08:15:13 2013. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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: "/tmp/webmo-5066/154582/Gau-19849.chk" ------------- C9H12O2N para ------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.000513682,-0.0915780037,-0.0327929782 C,0,-0.0216119091,-0.1339414134,1.4598857409 C,0,1.1988990344,0.0389565684,2.186463873 C,0,1.2226124673,-0.0059543255,3.5469240862 C,0,-0.0356021812,-0.1134157883,4.3138501735 C,0,-1.2633669699,-0.3775888461,3.5349270647 C,0,-1.2456294131,-0.3310660396,2.1744891537 H,0,-2.1633162855,-0.4892732144,1.6193833026 H,0,-2.1757838251,-0.5761647433,4.0884015671 N,0,0.0993106243,-1.0595760666,5.5730960438 O,0,1.2245234103,-1.1992119773,6.005003996 O,0,-0.9425711905,-1.5069583388,6.0049913201 H,0,-0.184018505,0.8632897716,4.8187773711 H,0,2.1499361916,0.0642917233,4.1068395403 H,0,2.1239661713,0.1585749225,1.630725761 C,0,-0.8788050969,-1.1569414498,-0.7167077676 H,0,-1.9471774786,-0.9858770707,-0.5507677792 H,0,-0.7065544591,-1.1097591452,-1.795876475 H,0,-0.6281488558,-2.1674484997,-0.3799164684 C,0,-0.4303998496,1.3501206954,-0.4621431252 H,0,0.2169399026,2.1193078547,-0.0312620212 H,0,-0.3565907511,1.4091231426,-1.5523416973 H,0,-1.4659297275,1.5558546333,-0.1738543467 H,0,1.0388516144,-0.2277296381,-0.3561016208 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4934 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.5414 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.5648 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.096 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4309 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.431 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3614 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0858 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4774 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4778 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.5809 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1095 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3613 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.0855 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0841 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.2133 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.2133 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0946 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0938 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0942 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.0938 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.0943 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 114.5452 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 107.2355 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 107.7793 calculate D2E/DX2 analytically ! ! A4 A(16,1,20) 110.9749 calculate D2E/DX2 analytically ! ! A5 A(16,1,24) 108.8872 calculate D2E/DX2 analytically ! ! A6 A(20,1,24) 107.1222 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.4362 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.0443 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.5164 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.2181 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 118.6942 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 120.0181 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.4174 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 121.883 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 117.6755 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.5466 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 112.6028 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 106.6266 calculate D2E/DX2 analytically ! ! A19 A(6,5,10) 112.5669 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 106.625 calculate D2E/DX2 analytically ! ! A21 A(10,5,13) 100.1244 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 120.6501 calculate D2E/DX2 analytically ! ! A23 A(5,6,9) 117.5351 calculate D2E/DX2 analytically ! ! A24 A(7,6,9) 121.7862 calculate D2E/DX2 analytically ! ! A25 A(2,7,6) 120.9904 calculate D2E/DX2 analytically ! ! A26 A(2,7,8) 119.2389 calculate D2E/DX2 analytically ! ! A27 A(6,7,8) 119.7142 calculate D2E/DX2 analytically ! ! A28 A(5,10,11) 115.5676 calculate D2E/DX2 analytically ! ! A29 A(5,10,12) 115.5271 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 128.8429 calculate D2E/DX2 analytically ! ! A31 A(1,16,17) 112.427 calculate D2E/DX2 analytically ! ! A32 A(1,16,18) 108.5478 calculate D2E/DX2 analytically ! ! A33 A(1,16,19) 111.7793 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 107.2483 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.7373 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 107.9035 calculate D2E/DX2 analytically ! ! A37 A(1,20,21) 112.1388 calculate D2E/DX2 analytically ! ! A38 A(1,20,22) 107.7258 calculate D2E/DX2 analytically ! ! A39 A(1,20,23) 111.1915 calculate D2E/DX2 analytically ! ! A40 A(21,20,22) 108.3384 calculate D2E/DX2 analytically ! ! A41 A(21,20,23) 108.9064 calculate D2E/DX2 analytically ! ! A42 A(22,20,23) 108.4282 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 138.2738 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) -42.3663 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -98.1052 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,7) 81.2548 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) 16.9312 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,7) -163.7089 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) 67.6289 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,18) -173.8927 calculate D2E/DX2 analytically ! ! D9 D(2,1,16,19) -54.9955 calculate D2E/DX2 analytically ! ! D10 D(20,1,16,17) -53.9669 calculate D2E/DX2 analytically ! ! D11 D(20,1,16,18) 64.5115 calculate D2E/DX2 analytically ! ! D12 D(20,1,16,19) -176.5913 calculate D2E/DX2 analytically ! ! D13 D(24,1,16,17) -171.6386 calculate D2E/DX2 analytically ! ! D14 D(24,1,16,18) -53.1602 calculate D2E/DX2 analytically ! ! D15 D(24,1,16,19) 65.737 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,21) 57.3969 calculate D2E/DX2 analytically ! ! D17 D(2,1,20,22) 176.5172 calculate D2E/DX2 analytically ! ! D18 D(2,1,20,23) -64.8061 calculate D2E/DX2 analytically ! ! D19 D(16,1,20,21) -176.8187 calculate D2E/DX2 analytically ! ! D20 D(16,1,20,22) -57.6983 calculate D2E/DX2 analytically ! ! D21 D(16,1,20,23) 60.9784 calculate D2E/DX2 analytically ! ! D22 D(24,1,20,21) -58.0773 calculate D2E/DX2 analytically ! ! D23 D(24,1,20,22) 61.043 calculate D2E/DX2 analytically ! ! D24 D(24,1,20,23) 179.7197 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -179.3587 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,15) -2.3919 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) 1.2715 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,15) 178.2383 calculate D2E/DX2 analytically ! ! D29 D(1,2,7,6) 179.5985 calculate D2E/DX2 analytically ! ! D30 D(1,2,7,8) 2.3384 calculate D2E/DX2 analytically ! ! D31 D(3,2,7,6) -1.042 calculate D2E/DX2 analytically ! ! D32 D(3,2,7,8) -178.3021 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) -5.559 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,14) 176.2674 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,5) 177.514 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,14) -0.6597 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 9.1791 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,10) 141.4527 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,13) -109.7005 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) -172.572 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,10) -40.2984 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,13) 68.5484 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,7) -8.9792 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,9) 172.9326 calculate D2E/DX2 analytically ! ! D45 D(10,5,6,7) -141.2692 calculate D2E/DX2 analytically ! ! D46 D(10,5,6,9) 40.6426 calculate D2E/DX2 analytically ! ! D47 D(13,5,6,7) 109.9012 calculate D2E/DX2 analytically ! ! D48 D(13,5,6,9) -68.187 calculate D2E/DX2 analytically ! ! D49 D(4,5,10,11) 23.71 calculate D2E/DX2 analytically ! ! D50 D(4,5,10,12) -158.9042 calculate D2E/DX2 analytically ! ! D51 D(6,5,10,11) 157.9178 calculate D2E/DX2 analytically ! ! D52 D(6,5,10,12) -24.6963 calculate D2E/DX2 analytically ! ! D53 D(13,5,10,11) -89.1936 calculate D2E/DX2 analytically ! ! D54 D(13,5,10,12) 88.1923 calculate D2E/DX2 analytically ! ! D55 D(5,6,7,2) 5.1273 calculate D2E/DX2 analytically ! ! D56 D(5,6,7,8) -177.6255 calculate D2E/DX2 analytically ! ! D57 D(9,6,7,2) -176.867 calculate D2E/DX2 analytically ! ! D58 D(9,6,7,8) 0.3802 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000514 -0.091578 -0.032793 2 6 0 -0.021612 -0.133941 1.459886 3 6 0 1.198899 0.038957 2.186464 4 6 0 1.222612 -0.005954 3.546924 5 6 0 -0.035602 -0.113416 4.313850 6 6 0 -1.263367 -0.377589 3.534927 7 6 0 -1.245629 -0.331066 2.174489 8 1 0 -2.163316 -0.489273 1.619383 9 1 0 -2.175784 -0.576165 4.088402 10 7 0 0.099311 -1.059576 5.573096 11 8 0 1.224523 -1.199212 6.005004 12 8 0 -0.942571 -1.506958 6.004991 13 1 0 -0.184019 0.863290 4.818777 14 1 0 2.149936 0.064292 4.106840 15 1 0 2.123966 0.158575 1.630726 16 6 0 -0.878805 -1.156941 -0.716708 17 1 0 -1.947177 -0.985877 -0.550768 18 1 0 -0.706554 -1.109759 -1.795876 19 1 0 -0.628149 -2.167448 -0.379916 20 6 0 -0.430400 1.350121 -0.462143 21 1 0 0.216940 2.119308 -0.031262 22 1 0 -0.356591 1.409123 -1.552342 23 1 0 -1.465930 1.555855 -0.173854 24 1 0 1.038852 -0.227730 -0.356102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493444 0.000000 3 C 2.525523 1.430894 0.000000 4 C 3.783547 2.433147 1.361408 0.000000 5 C 4.346848 2.854073 2.464342 1.477440 0.000000 6 C 3.795764 2.430456 2.838066 2.513633 1.477807 7 C 2.546040 1.430991 2.472404 2.842797 2.467469 8 H 2.751365 2.176832 3.450377 3.926006 3.453779 9 H 4.685653 3.427114 3.922273 3.488185 2.201214 10 N 5.689708 4.217810 3.726278 2.545054 1.580861 11 O 6.259397 4.831744 4.014345 2.732403 2.372103 12 O 6.272763 4.836458 4.642941 3.603211 2.371605 13 H 4.948086 3.507563 3.085622 2.086098 1.109474 14 H 4.666998 3.429473 2.143118 1.085527 2.202501 15 H 2.709044 2.172155 1.085773 2.123988 3.454978 16 C 1.541409 2.553207 3.765028 4.890734 5.206386 17 H 2.204897 2.911413 4.294242 5.272466 5.299039 18 H 2.155250 3.467182 4.561725 5.786673 6.226687 19 H 2.196577 2.808542 3.846120 4.849479 5.157675 20 C 1.564776 2.462467 3.374742 4.543568 5.010780 21 H 2.221454 2.712482 3.195374 4.281534 4.891711 22 H 2.165330 3.400996 4.274994 5.522575 6.069050 23 H 2.210065 2.758726 3.869547 4.848886 4.997178 24 H 1.095998 2.105039 2.561518 3.913638 4.793325 6 7 8 9 10 6 C 0.000000 7 C 1.361349 0.000000 8 H 2.119361 1.084122 0.000000 9 H 1.085482 2.142037 2.470578 0.000000 10 N 2.544824 3.726945 4.590923 2.759358 0.000000 11 O 3.600825 4.639847 5.587051 3.952675 1.213320 12 O 2.734886 4.018372 4.664704 2.461810 1.213343 13 H 2.086395 3.089622 3.997896 2.563710 2.084871 14 H 3.488980 3.926850 5.009792 4.372914 2.760082 15 H 3.922688 3.448130 4.335969 5.006782 4.596238 16 C 4.339548 3.029134 2.748285 5.010841 6.366147 17 H 4.186946 2.889286 2.236713 4.662834 6.457186 18 H 5.409582 4.081760 3.764460 6.088357 7.413076 19 H 4.351218 3.206021 3.028236 4.989311 6.098765 20 C 4.433439 3.231535 3.274007 5.240649 6.520072 21 H 4.598207 3.606769 3.898069 5.473785 6.444220 22 H 5.467622 4.208078 4.114366 6.250505 7.554746 23 H 4.187397 3.020549 2.807952 4.818322 6.505221 24 H 4.523580 3.410780 3.771581 5.496262 6.060536 11 12 13 14 15 11 O 0.000000 12 O 2.188837 0.000000 13 H 2.764966 2.756915 0.000000 14 H 2.460865 3.954163 2.567605 0.000000 15 H 4.667643 5.595699 3.998386 2.478044 0.000000 16 C 7.043237 6.731108 5.933436 5.825057 4.032079 17 H 7.285832 6.652724 5.946441 6.291463 4.758455 18 H 8.036840 7.814538 6.922399 6.661831 4.621917 19 H 6.718414 6.426675 6.033991 5.729695 4.126403 20 C 7.145758 7.088656 5.309033 5.402508 3.510651 21 H 6.961631 7.136570 5.026055 5.008338 3.200535 22 H 8.149651 8.121588 6.396786 6.333844 4.224802 23 H 7.280606 6.916131 5.200895 5.798585 4.253969 24 H 6.437540 6.784244 5.428177 4.608430 2.296560 16 17 18 19 20 16 C 0.000000 17 H 1.094632 0.000000 18 H 1.093847 1.762041 0.000000 19 H 1.094249 1.779083 1.769123 0.000000 20 C 2.559537 2.786639 2.811781 3.524083 0.000000 21 H 3.521974 3.820401 3.793887 4.383151 1.093781 22 H 2.748760 3.044527 2.554712 3.773618 1.094286 23 H 2.828192 2.614204 3.211402 3.821953 1.094422 24 H 2.161222 3.086916 2.428450 2.557727 2.158601 21 22 23 24 21 H 0.000000 22 H 1.773974 0.000000 23 H 1.780411 1.775497 0.000000 24 H 2.507916 2.461206 3.080311 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 2.739263 0.278200 0.344201 2 6 0 1.273090 0.203783 0.070024 3 6 0 0.473485 1.383787 0.195234 4 6 0 -0.868269 1.354474 -0.033394 5 6 0 -1.514600 0.125000 -0.536859 6 6 0 -0.679581 -1.093819 -0.570619 7 6 0 0.658371 -1.025357 -0.328813 8 1 0 1.263090 -1.922686 -0.395410 9 1 0 -1.167500 -2.029487 -0.825039 10 7 0 -2.931372 -0.128168 0.117192 11 8 0 -3.489836 0.856351 0.554213 12 8 0 -3.332638 -1.272223 0.068961 13 1 0 -1.817324 0.331488 -1.584071 14 1 0 -1.494564 2.228447 0.115921 15 1 0 0.948084 2.302380 0.526663 16 6 0 3.302053 -0.912189 1.145564 17 1 0 3.275591 -1.847680 0.577782 18 1 0 4.349705 -0.706973 1.383919 19 1 0 2.764941 -1.057555 2.087775 20 6 0 3.462710 0.416094 -1.036427 21 1 0 3.116707 1.288770 -1.597742 22 1 0 4.532966 0.534345 -0.841411 23 1 0 3.319572 -0.479296 -1.649246 24 1 0 2.928990 1.202571 0.901653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3829676 0.4666284 0.4311935 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3424725455 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154582/Gau-19849.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) = -554.985219914 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 204 NBasis= 204 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 204 NOA= 44 NOB= 44 NVA= 160 NVB= 160 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.39D-15 1.33D-09 XBig12= 2.63D+02 1.15D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.39D-15 1.33D-09 XBig12= 8.97D+01 3.63D+00. 72 vectors produced by pass 2 Test12= 9.39D-15 1.33D-09 XBig12= 7.47D-01 1.79D-01. 72 vectors produced by pass 3 Test12= 9.39D-15 1.33D-09 XBig12= 2.71D-03 1.29D-02. 72 vectors produced by pass 4 Test12= 9.39D-15 1.33D-09 XBig12= 6.09D-06 4.35D-04. 49 vectors produced by pass 5 Test12= 9.39D-15 1.33D-09 XBig12= 7.33D-09 1.08D-05. 6 vectors produced by pass 6 Test12= 9.39D-15 1.33D-09 XBig12= 4.53D-12 1.82D-07. 2 vectors produced by pass 7 Test12= 9.39D-15 1.33D-09 XBig12= 3.35D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 417 with 75 vectors. Isotropic polarizability for W= 0.000000 114.68 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35800 -19.35794 -14.74766 -10.44850 -10.44588 Alpha occ. eigenvalues -- -10.42673 -10.42636 -10.40061 -10.40025 -10.37263 Alpha occ. eigenvalues -- -10.33877 -10.32838 -1.40251 -1.23746 -1.08008 Alpha occ. eigenvalues -- -1.00953 -0.96730 -0.94364 -0.86215 -0.83966 Alpha occ. eigenvalues -- -0.81504 -0.79270 -0.75391 -0.72859 -0.71946 Alpha occ. eigenvalues -- -0.68613 -0.67359 -0.66524 -0.65594 -0.63488 Alpha occ. eigenvalues -- -0.61795 -0.60003 -0.58666 -0.57447 -0.55002 Alpha occ. eigenvalues -- -0.53960 -0.52133 -0.50960 -0.49843 -0.49526 Alpha occ. eigenvalues -- -0.48345 -0.47449 -0.46358 -0.46019 Alpha virt. eigenvalues -- -0.31387 -0.22505 -0.20549 -0.12693 -0.08783 Alpha virt. eigenvalues -- -0.05351 -0.05136 -0.03834 -0.02662 -0.00224 Alpha virt. eigenvalues -- 0.00251 0.00448 0.01043 0.02456 0.03410 Alpha virt. eigenvalues -- 0.04060 0.04530 0.05054 0.06547 0.08316 Alpha virt. eigenvalues -- 0.09827 0.10731 0.12933 0.15749 0.16486 Alpha virt. eigenvalues -- 0.23269 0.27940 0.28724 0.31425 0.32368 Alpha virt. eigenvalues -- 0.32725 0.34313 0.35858 0.36817 0.37700 Alpha virt. eigenvalues -- 0.38028 0.39759 0.40621 0.41303 0.43516 Alpha virt. eigenvalues -- 0.44367 0.46812 0.47252 0.49912 0.51765 Alpha virt. eigenvalues -- 0.53916 0.55647 0.57999 0.58736 0.61732 Alpha virt. eigenvalues -- 0.62734 0.63861 0.64897 0.65276 0.67237 Alpha virt. eigenvalues -- 0.67641 0.68435 0.68514 0.70310 0.70554 Alpha virt. eigenvalues -- 0.74297 0.74721 0.76252 0.76647 0.77905 Alpha virt. eigenvalues -- 0.78942 0.79306 0.80655 0.82301 0.83708 Alpha virt. eigenvalues -- 0.84284 0.86310 0.87369 0.89285 0.91984 Alpha virt. eigenvalues -- 0.94982 0.95496 0.98614 0.99275 1.02011 Alpha virt. eigenvalues -- 1.10844 1.16237 1.18651 1.20090 1.21055 Alpha virt. eigenvalues -- 1.24599 1.25448 1.27650 1.28768 1.34020 Alpha virt. eigenvalues -- 1.34661 1.35603 1.44512 1.47105 1.49938 Alpha virt. eigenvalues -- 1.53071 1.54168 1.56874 1.59290 1.61010 Alpha virt. eigenvalues -- 1.63755 1.64253 1.65479 1.68141 1.70813 Alpha virt. eigenvalues -- 1.72828 1.76830 1.76907 1.78950 1.80789 Alpha virt. eigenvalues -- 1.82040 1.83097 1.85008 1.86828 1.89372 Alpha virt. eigenvalues -- 1.90809 1.92033 1.96092 1.97452 1.99073 Alpha virt. eigenvalues -- 2.00111 2.03165 2.08165 2.10286 2.12009 Alpha virt. eigenvalues -- 2.13176 2.15260 2.20041 2.24026 2.30357 Alpha virt. eigenvalues -- 2.31077 2.33132 2.34429 2.36586 2.39861 Alpha virt. eigenvalues -- 2.48107 2.50018 2.52109 2.54102 2.54972 Alpha virt. eigenvalues -- 2.58621 2.67038 2.71297 2.71543 2.74307 Alpha virt. eigenvalues -- 2.85582 2.89488 3.10984 3.50330 3.66036 Alpha virt. eigenvalues -- 3.73193 3.90065 3.91907 4.00500 4.03717 Alpha virt. eigenvalues -- 4.11122 4.13560 4.23958 4.37982 4.50687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059763 0.363905 -0.047536 0.006485 0.000173 0.005667 2 C 0.363905 4.762955 0.470633 -0.005970 -0.036837 -0.003560 3 C -0.047536 0.470633 4.950132 0.517983 -0.032300 -0.022871 4 C 0.006485 -0.005970 0.517983 4.987368 0.340097 -0.052149 5 C 0.000173 -0.036837 -0.032300 0.340097 5.373021 0.339994 6 C 0.005667 -0.003560 -0.022871 -0.052149 0.339994 4.979562 7 C -0.052960 0.455061 -0.055718 -0.022001 -0.033091 0.528783 8 H -0.007297 -0.041703 0.004857 -0.000266 0.004586 -0.038887 9 H -0.000100 0.002903 0.000217 0.003282 -0.035787 0.355286 10 N 0.000001 -0.000219 0.001408 -0.027559 0.166127 -0.027234 11 O 0.000000 -0.000004 0.001194 0.008725 -0.107366 0.003891 12 O 0.000000 -0.000004 0.000021 0.004000 -0.107272 0.008507 13 H 0.000009 0.000651 -0.001614 -0.021832 0.338515 -0.021973 14 H -0.000100 0.002950 -0.019986 0.354390 -0.035775 0.003252 15 H -0.007235 -0.039164 0.371731 -0.040095 0.004527 -0.000293 16 C 0.348113 -0.037530 0.003297 -0.000308 0.000020 0.000056 17 H -0.029242 -0.009612 -0.000076 0.000010 -0.000003 0.000200 18 H -0.025500 0.004462 -0.000092 0.000003 0.000000 0.000000 19 H -0.032361 -0.002401 0.000240 0.000004 -0.000004 -0.000076 20 C 0.334840 -0.037978 -0.002437 -0.000322 -0.000063 -0.000074 21 H -0.031084 -0.002695 0.002110 -0.000105 0.000010 -0.000011 22 H -0.027861 0.004801 -0.000023 0.000005 0.000001 0.000003 23 H -0.031101 -0.009754 -0.000052 0.000029 0.000001 -0.000008 24 H 0.382638 -0.051998 -0.005367 0.000502 0.000002 -0.000194 7 8 9 10 11 12 1 C -0.052960 -0.007297 -0.000100 0.000001 0.000000 0.000000 2 C 0.455061 -0.041703 0.002903 -0.000219 -0.000004 -0.000004 3 C -0.055718 0.004857 0.000217 0.001408 0.001194 0.000021 4 C -0.022001 -0.000266 0.003282 -0.027559 0.008725 0.004000 5 C -0.033091 0.004586 -0.035787 0.166127 -0.107366 -0.107272 6 C 0.528783 -0.038887 0.355286 -0.027234 0.003891 0.008507 7 C 4.946192 0.371608 -0.020985 0.001445 0.000027 0.001183 8 H 0.371608 0.487432 -0.004064 -0.000031 0.000001 0.000000 9 H -0.020985 -0.004064 0.437387 -0.003807 0.000124 0.011105 10 N 0.001445 -0.000031 -0.003807 5.811563 0.301144 0.299814 11 O 0.000027 0.000001 0.000124 0.301144 8.170072 -0.085722 12 O 0.001183 0.000000 0.011105 0.299814 -0.085722 8.171229 13 H -0.001520 -0.000139 -0.000223 -0.023265 -0.000835 -0.000851 14 H 0.000198 0.000008 -0.000083 -0.003813 0.011066 0.000125 15 H 0.005098 -0.000073 0.000008 -0.000030 0.000001 0.000001 16 C -0.005986 0.004549 0.000000 0.000000 0.000000 0.000000 17 H 0.002660 0.004084 0.000002 0.000000 0.000000 0.000000 18 H 0.000097 -0.000158 0.000000 0.000000 0.000000 0.000000 19 H -0.000127 -0.000031 0.000001 0.000000 0.000000 0.000000 20 C -0.004611 0.000170 0.000002 0.000000 0.000000 0.000000 21 H -0.000166 0.000026 0.000000 0.000000 0.000000 0.000000 22 H -0.000015 -0.000044 0.000000 0.000000 0.000000 0.000000 23 H 0.004463 0.000728 0.000002 0.000000 0.000000 0.000000 24 H 0.005885 0.000139 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000009 -0.000100 -0.007235 0.348113 -0.029242 -0.025500 2 C 0.000651 0.002950 -0.039164 -0.037530 -0.009612 0.004462 3 C -0.001614 -0.019986 0.371731 0.003297 -0.000076 -0.000092 4 C -0.021832 0.354390 -0.040095 -0.000308 0.000010 0.000003 5 C 0.338515 -0.035775 0.004527 0.000020 -0.000003 0.000000 6 C -0.021973 0.003252 -0.000293 0.000056 0.000200 0.000000 7 C -0.001520 0.000198 0.005098 -0.005986 0.002660 0.000097 8 H -0.000139 0.000008 -0.000073 0.004549 0.004084 -0.000158 9 H -0.000223 -0.000083 0.000008 0.000000 0.000002 0.000000 10 N -0.023265 -0.003813 -0.000030 0.000000 0.000000 0.000000 11 O -0.000835 0.011066 0.000001 0.000000 0.000000 0.000000 12 O -0.000851 0.000125 0.000001 0.000000 0.000000 0.000000 13 H 0.430737 -0.000169 -0.000138 -0.000001 0.000000 0.000000 14 H -0.000169 0.436460 -0.004046 0.000001 0.000000 0.000000 15 H -0.000138 -0.004046 0.486027 0.000186 0.000001 -0.000013 16 C -0.000001 0.000001 0.000186 5.116699 0.372097 0.376786 17 H 0.000000 0.000000 0.000001 0.372097 0.534623 -0.024370 18 H 0.000000 0.000000 -0.000013 0.376786 -0.024370 0.494046 19 H 0.000000 0.000000 0.000007 0.376886 -0.027968 -0.023348 20 C 0.000012 0.000002 0.000332 -0.044870 -0.004405 -0.004029 21 H -0.000003 0.000001 0.000292 0.004319 -0.000002 -0.000023 22 H 0.000000 0.000000 -0.000028 -0.003709 -0.000296 0.003565 23 H -0.000001 0.000000 0.000002 -0.004906 0.003918 -0.000203 24 H -0.000001 -0.000008 0.005620 -0.040515 0.004418 -0.004016 19 20 21 22 23 24 1 C -0.032361 0.334840 -0.031084 -0.027861 -0.031101 0.382638 2 C -0.002401 -0.037978 -0.002695 0.004801 -0.009754 -0.051998 3 C 0.000240 -0.002437 0.002110 -0.000023 -0.000052 -0.005367 4 C 0.000004 -0.000322 -0.000105 0.000005 0.000029 0.000502 5 C -0.000004 -0.000063 0.000010 0.000001 0.000001 0.000002 6 C -0.000076 -0.000074 -0.000011 0.000003 -0.000008 -0.000194 7 C -0.000127 -0.004611 -0.000166 -0.000015 0.004463 0.005885 8 H -0.000031 0.000170 0.000026 -0.000044 0.000728 0.000139 9 H 0.000001 0.000002 0.000000 0.000000 0.000002 0.000002 10 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000012 -0.000003 0.000000 -0.000001 -0.000001 14 H 0.000000 0.000002 0.000001 0.000000 0.000000 -0.000008 15 H 0.000007 0.000332 0.000292 -0.000028 0.000002 0.005620 16 C 0.376886 -0.044870 0.004319 -0.003709 -0.004906 -0.040515 17 H -0.027968 -0.004405 -0.000002 -0.000296 0.003918 0.004418 18 H -0.023348 -0.004029 -0.000023 0.003565 -0.000203 -0.004016 19 H 0.522290 0.004100 -0.000140 0.000015 -0.000012 -0.001731 20 C 0.004100 5.123957 0.372934 0.377933 0.375991 -0.033680 21 H -0.000140 0.372934 0.526850 -0.023284 -0.028035 -0.002991 22 H 0.000015 0.377933 -0.023284 0.483636 -0.023264 -0.004069 23 H -0.000012 0.375991 -0.028035 -0.023264 0.527067 0.004566 24 H -0.001731 -0.033680 -0.002991 -0.004069 0.004566 0.551004 Mulliken charges: 1 1 C -0.209219 2 C 0.211110 3 C -0.135752 4 C -0.052276 5 C -0.178575 6 C -0.057871 7 C -0.125519 8 H 0.214506 9 H 0.254727 10 N 0.504455 11 O -0.302317 12 O -0.302136 13 H 0.302640 14 H 0.255525 15 H 0.217281 16 C -0.465183 17 H 0.173962 18 H 0.202794 19 H 0.184658 20 C -0.457804 21 H 0.181996 22 H 0.212635 23 H 0.180570 24 H 0.189794 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019425 2 C 0.211110 3 C 0.081529 4 C 0.203249 5 C 0.124065 6 C 0.196856 7 C 0.088987 10 N 0.504455 11 O -0.302317 12 O -0.302136 16 C 0.096230 20 C 0.117398 APT charges: 1 1 C -0.196852 2 C 0.805123 3 C -0.361245 4 C 0.233226 5 C -0.333368 6 C 0.241149 7 C -0.370042 8 H 0.090814 9 H 0.118791 10 N 1.421488 11 O -0.614535 12 O -0.611507 13 H 0.176513 14 H 0.119193 15 H 0.083900 16 C 0.063788 17 H 0.013512 18 H 0.028142 19 H 0.006819 20 C 0.051585 21 H 0.014180 22 H 0.028091 23 H 0.009451 24 H -0.018216 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.215068 2 C 0.805123 3 C -0.277345 4 C 0.352418 5 C -0.156855 6 C 0.359940 7 C -0.279228 10 N 1.421488 11 O -0.614535 12 O -0.611507 16 C 0.112261 20 C 0.103307 Electronic spatial extent (au): = 2585.9340 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2443 Y= 1.0141 Z= -1.8310 Tot= 4.7323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1151 YY= -58.4863 ZZ= -64.1967 XY= -1.5197 XZ= 5.8229 YZ= 1.1109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8176 YY= -0.5536 ZZ= -6.2640 XY= -1.5197 XZ= 5.8229 YZ= 1.1109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.1936 YYY= 4.2557 ZZZ= 0.0344 XYY= -1.5265 XXY= 4.9191 XXZ= -9.1531 XZZ= -9.2493 YZZ= -1.4223 YYZ= -0.8968 XYZ= 0.5745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2363.1221 YYYY= -397.6802 ZZZZ= -232.3593 XXXY= -0.3475 XXXZ= 42.2702 YYYX= -4.1144 YYYZ= 17.1822 ZZZX= 3.5617 ZZZY= -1.9457 XXYY= -493.4882 XXZZ= -430.5686 YYZZ= -112.8467 XXYZ= -9.6908 YYXZ= 2.4839 ZZXY= 2.1425 N-N= 6.853424725455D+02 E-N=-2.645887342964D+03 KE= 5.497742513493D+02 Exact polarizability: 173.861 0.369 103.178 2.274 6.519 67.016 Approx polarizability: 261.245 0.957 194.886 6.153 21.646 102.367 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 --- -5.4613 0.0004 0.0010 0.0010 5.7666 11.0503 Low frequencies --- 25.8677 34.3841 52.7343 Diagonal vibrational polarizability: 52.3064295 32.6090672 26.4797788 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 -- 24.1931 34.3372 52.6992 Red. masses -- 3.1086 8.6363 4.8813 Frc consts -- 0.0011 0.0060 0.0080 IR Inten -- 0.7166 0.0612 3.1666 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.06 -0.01 0.02 0.02 -0.06 -0.02 0.08 2 6 0.00 0.05 -0.04 0.00 -0.01 0.01 -0.03 0.01 -0.09 3 6 -0.01 0.03 0.05 0.01 0.02 -0.17 -0.02 0.03 -0.17 4 6 -0.02 0.02 0.08 0.01 0.01 -0.18 -0.01 0.03 -0.19 5 6 -0.01 0.04 0.01 0.00 -0.05 -0.02 -0.03 0.01 -0.12 6 6 0.01 0.06 -0.09 -0.01 -0.07 0.15 -0.02 0.02 -0.16 7 6 0.02 0.06 -0.11 -0.01 -0.06 0.17 -0.02 0.02 -0.14 8 1 0.03 0.08 -0.18 -0.03 -0.08 0.31 -0.02 0.02 -0.14 9 1 0.02 0.07 -0.15 -0.03 -0.09 0.27 -0.01 0.02 -0.17 10 7 0.01 -0.03 0.01 0.00 0.00 0.00 0.05 -0.02 0.09 11 8 0.01 -0.07 0.11 0.20 -0.07 0.40 0.09 -0.03 0.16 12 8 0.02 -0.03 -0.08 -0.21 0.08 -0.40 0.08 -0.03 0.18 13 1 -0.03 0.11 0.03 0.01 -0.19 -0.05 -0.18 -0.02 -0.08 14 1 -0.03 0.00 0.15 0.03 0.04 -0.30 0.00 0.04 -0.22 15 1 -0.02 0.01 0.10 0.02 0.06 -0.30 -0.01 0.03 -0.19 16 6 -0.08 0.12 0.15 0.04 0.05 0.01 -0.17 -0.08 0.06 17 1 -0.16 0.03 0.31 0.09 0.05 0.01 -0.09 -0.04 -0.01 18 1 -0.07 0.09 0.11 0.03 0.09 0.02 -0.20 -0.10 0.21 19 1 -0.09 0.33 0.17 0.04 0.02 0.01 -0.29 -0.15 -0.02 20 6 0.04 -0.24 -0.06 -0.02 0.05 0.01 0.10 0.07 0.17 21 1 0.09 -0.32 -0.22 -0.05 0.05 0.02 0.18 0.12 0.20 22 1 0.04 -0.26 -0.06 -0.02 0.08 0.00 0.08 0.04 0.31 23 1 0.02 -0.34 0.09 0.00 0.05 0.01 0.17 0.12 0.09 24 1 0.05 0.10 -0.19 -0.04 0.04 0.01 -0.12 -0.06 0.16 4 5 6 A A A Frequencies -- 138.6117 169.3706 221.0492 Red. masses -- 3.7878 3.4285 1.5489 Frc consts -- 0.0429 0.0579 0.0446 IR Inten -- 0.9476 3.2895 1.1175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.09 0.01 -0.02 0.00 -0.01 0.04 -0.02 2 6 -0.05 -0.03 0.15 0.00 0.11 0.03 -0.01 0.02 0.01 3 6 -0.03 -0.01 0.09 0.02 0.13 -0.07 -0.04 -0.01 0.07 4 6 0.01 0.04 -0.11 0.01 0.11 -0.03 -0.02 -0.05 0.01 5 6 0.02 0.05 -0.17 0.02 0.07 0.03 0.02 -0.06 -0.02 6 6 0.01 0.04 -0.14 0.01 0.08 0.11 0.04 -0.05 -0.01 7 6 -0.03 -0.02 0.08 0.00 0.08 0.14 0.04 0.01 -0.02 8 1 -0.05 -0.03 0.13 -0.02 0.07 0.24 0.08 0.04 -0.04 9 1 0.02 0.06 -0.24 0.01 0.06 0.18 0.07 -0.06 -0.01 10 7 0.08 0.01 -0.03 0.03 -0.04 -0.01 0.03 0.00 -0.01 11 8 0.10 -0.01 0.04 -0.09 -0.11 -0.01 0.10 0.04 -0.01 12 8 0.12 -0.01 0.04 0.14 -0.08 -0.05 -0.04 0.03 0.02 13 1 -0.06 0.05 -0.14 0.04 0.03 0.02 0.04 -0.07 -0.02 14 1 0.02 0.06 -0.19 0.01 0.12 -0.08 -0.06 -0.08 0.01 15 1 -0.04 -0.03 0.15 0.03 0.16 -0.15 -0.08 -0.01 0.12 16 6 0.09 0.01 0.03 -0.11 -0.14 -0.08 -0.06 0.02 0.00 17 1 -0.04 -0.03 0.08 -0.06 -0.06 -0.21 0.21 0.08 -0.11 18 1 0.14 0.00 -0.20 -0.14 -0.20 0.07 -0.15 0.14 0.30 19 1 0.28 0.07 0.14 -0.23 -0.26 -0.17 -0.28 -0.15 -0.15 20 6 -0.28 -0.05 -0.04 -0.03 -0.09 -0.03 -0.04 -0.01 -0.03 21 1 -0.41 -0.09 -0.03 0.18 0.06 0.07 0.25 0.23 0.15 22 1 -0.25 0.02 -0.23 0.02 -0.42 -0.09 0.02 -0.45 -0.08 23 1 -0.34 -0.08 0.02 -0.32 0.01 -0.11 -0.41 0.16 -0.19 24 1 0.00 -0.01 0.04 0.14 -0.06 0.02 0.01 0.04 -0.03 7 8 9 A A A Frequencies -- 251.4586 254.3113 278.1234 Red. masses -- 1.1097 2.0367 3.2910 Frc consts -- 0.0413 0.0776 0.1500 IR Inten -- 0.0935 2.2429 4.4344 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.02 0.02 0.00 0.04 0.05 -0.04 2 6 0.01 0.00 0.00 0.00 0.06 -0.01 -0.01 0.08 0.08 3 6 0.01 0.00 -0.03 -0.03 0.04 0.02 -0.12 0.01 0.18 4 6 0.00 0.00 -0.02 -0.02 -0.03 0.02 -0.08 -0.01 -0.11 5 6 -0.01 -0.01 0.01 0.04 -0.07 0.04 -0.04 -0.02 -0.15 6 6 0.00 0.00 -0.01 0.06 -0.05 0.07 0.02 0.01 -0.02 7 6 0.01 0.01 -0.03 0.06 0.04 -0.03 -0.01 0.06 0.11 8 1 0.01 0.01 -0.06 0.12 0.08 -0.07 0.01 0.07 0.16 9 1 0.01 0.00 -0.01 0.08 -0.08 0.12 0.09 -0.02 -0.03 10 7 -0.02 -0.01 0.01 0.06 -0.01 -0.01 -0.05 -0.02 -0.02 11 8 -0.03 0.00 0.00 0.10 0.03 -0.03 0.02 0.00 0.02 12 8 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.07 -0.01 0.05 13 1 -0.02 -0.01 0.01 0.10 -0.11 0.01 -0.11 -0.10 -0.13 14 1 0.01 0.00 -0.02 -0.07 -0.07 0.01 -0.09 0.00 -0.23 15 1 0.01 0.01 -0.05 -0.06 0.05 0.04 -0.21 0.02 0.29 16 6 0.04 0.00 0.02 -0.17 -0.06 -0.03 0.04 -0.03 -0.14 17 1 -0.32 -0.09 0.19 -0.57 -0.11 0.07 -0.12 0.01 -0.18 18 1 0.15 -0.17 -0.34 -0.05 -0.37 -0.28 0.10 -0.13 -0.30 19 1 0.30 0.27 0.21 0.00 0.19 0.10 0.18 -0.03 -0.06 20 6 0.00 0.02 0.02 -0.06 0.03 -0.02 0.21 -0.08 0.02 21 1 0.25 0.24 0.21 -0.26 -0.11 -0.11 0.31 -0.14 -0.13 22 1 0.05 -0.37 0.00 -0.08 0.29 -0.05 0.18 -0.08 0.18 23 1 -0.30 0.19 -0.17 0.13 -0.07 0.09 0.28 -0.15 0.11 24 1 0.03 -0.01 0.03 0.04 -0.01 0.03 0.11 0.03 -0.03 10 11 12 A A A Frequencies -- 292.6251 353.8735 362.2383 Red. masses -- 3.5000 3.0552 3.3285 Frc consts -- 0.1766 0.2254 0.2573 IR Inten -- 0.7760 0.1864 6.5775 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.14 -0.01 -0.02 -0.01 0.12 -0.02 -0.06 2 6 0.05 0.10 0.04 -0.01 -0.04 -0.02 0.10 -0.02 0.05 3 6 0.01 0.09 -0.08 -0.03 -0.07 0.17 0.08 -0.05 0.08 4 6 0.00 0.00 -0.07 0.02 0.07 -0.17 0.10 0.00 -0.10 5 6 0.00 -0.06 0.05 0.00 0.01 0.02 0.04 0.02 -0.08 6 6 0.10 0.02 -0.03 -0.04 -0.03 0.20 0.07 0.04 -0.06 7 6 0.12 0.13 -0.14 0.03 0.01 -0.21 0.06 -0.01 0.08 8 1 0.19 0.18 -0.25 0.04 0.03 -0.35 0.03 -0.03 0.08 9 1 0.18 -0.02 -0.05 -0.13 -0.07 0.51 0.11 0.04 -0.14 10 7 -0.08 -0.04 0.05 0.01 0.05 0.01 -0.11 -0.01 0.04 11 8 -0.06 0.00 -0.01 -0.08 -0.01 0.03 -0.12 -0.03 0.04 12 8 -0.16 0.00 0.02 0.10 0.01 -0.04 -0.11 -0.01 0.03 13 1 -0.06 -0.10 0.06 0.03 -0.22 -0.04 -0.11 -0.01 -0.03 14 1 -0.03 -0.01 -0.11 0.09 0.17 -0.46 0.16 0.06 -0.20 15 1 -0.05 0.14 -0.13 -0.03 -0.11 0.29 0.07 -0.05 0.11 16 6 0.13 -0.08 -0.01 0.02 0.01 0.02 -0.12 -0.03 0.10 17 1 0.30 0.03 -0.19 0.07 0.00 0.03 -0.17 -0.09 0.20 18 1 0.09 0.03 0.09 0.00 0.06 0.04 -0.14 -0.19 0.32 19 1 0.10 -0.34 -0.07 0.00 0.00 0.01 -0.35 0.15 0.00 20 6 -0.11 -0.10 0.05 -0.01 0.00 0.00 -0.01 0.11 -0.13 21 1 -0.24 -0.23 -0.06 -0.02 0.02 0.02 -0.20 0.12 -0.01 22 1 -0.09 0.02 -0.09 -0.01 0.00 0.00 0.00 0.25 -0.27 23 1 -0.10 -0.22 0.21 -0.01 0.02 -0.02 0.03 0.15 -0.20 24 1 0.12 -0.02 0.14 -0.04 -0.02 0.01 0.16 -0.02 -0.07 13 14 15 A A A Frequencies -- 462.6409 490.6698 531.4767 Red. masses -- 4.1199 4.2880 3.0034 Frc consts -- 0.5195 0.6083 0.4998 IR Inten -- 0.6493 1.0678 1.3546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.17 0.05 -0.09 0.08 0.00 -0.03 -0.08 -0.08 2 6 0.00 -0.06 0.04 -0.03 -0.09 0.03 -0.10 0.00 0.15 3 6 0.05 -0.08 -0.02 0.11 -0.02 0.07 -0.05 0.06 0.03 4 6 0.07 -0.07 -0.03 0.13 0.18 -0.02 -0.04 0.05 -0.08 5 6 0.08 -0.04 0.03 0.07 0.09 0.08 0.00 -0.07 0.20 6 6 0.10 -0.09 -0.08 -0.02 0.10 0.00 0.00 -0.04 -0.10 7 6 0.09 -0.12 0.04 -0.02 -0.07 -0.03 -0.03 0.01 0.03 8 1 0.12 -0.09 -0.02 -0.08 -0.11 -0.07 0.09 0.11 -0.24 9 1 0.14 -0.04 -0.32 -0.17 0.16 0.07 0.08 0.03 -0.50 10 7 -0.02 0.11 0.08 0.01 -0.16 0.03 0.08 -0.01 0.14 11 8 -0.19 0.03 0.06 0.13 -0.05 -0.10 0.00 0.04 -0.06 12 8 0.09 0.09 -0.05 -0.19 -0.10 0.04 0.03 0.01 -0.08 13 1 -0.01 -0.06 0.05 -0.02 0.14 0.12 -0.11 -0.09 0.22 14 1 0.06 -0.07 -0.03 0.28 0.33 -0.35 -0.04 0.10 -0.42 15 1 0.08 -0.08 -0.06 0.29 -0.07 -0.05 -0.01 0.13 -0.23 16 6 -0.11 0.11 -0.16 -0.07 0.10 -0.10 0.02 -0.02 0.03 17 1 -0.25 0.23 -0.34 -0.12 0.15 -0.19 0.10 -0.09 0.14 18 1 -0.06 -0.06 -0.24 -0.05 0.06 -0.15 -0.01 0.09 0.05 19 1 -0.03 -0.04 -0.14 -0.02 0.01 -0.09 0.00 0.06 0.03 20 6 -0.03 -0.05 0.09 -0.02 -0.03 0.06 0.06 0.02 -0.06 21 1 0.12 -0.12 -0.10 0.10 -0.05 -0.04 0.07 0.07 0.01 22 1 -0.03 -0.19 0.13 -0.03 -0.11 0.14 0.03 0.07 0.07 23 1 -0.12 -0.15 0.25 -0.04 -0.07 0.13 0.18 0.08 -0.17 24 1 -0.13 0.19 0.03 -0.16 0.10 -0.01 0.03 -0.08 -0.09 16 17 18 A A A Frequencies -- 587.0182 601.7140 644.4614 Red. masses -- 3.6062 6.5751 3.0965 Frc consts -- 0.7322 1.4026 0.7577 IR Inten -- 1.3997 4.1055 37.9291 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.16 0.09 0.07 0.08 0.04 0.00 0.00 0.02 2 6 0.11 -0.08 0.11 0.03 0.11 0.07 0.05 0.04 -0.17 3 6 -0.07 -0.18 -0.07 0.25 0.13 0.08 -0.01 -0.02 0.03 4 6 -0.10 -0.05 -0.01 0.27 -0.21 -0.04 0.01 -0.03 -0.05 5 6 -0.19 0.01 0.09 -0.05 -0.13 -0.01 -0.02 0.01 -0.05 6 6 -0.07 0.12 0.02 -0.28 -0.19 -0.04 0.00 0.05 -0.03 7 6 -0.03 0.00 -0.02 -0.30 0.19 -0.04 -0.02 0.01 0.04 8 1 -0.19 -0.09 -0.20 -0.23 0.25 -0.11 -0.12 -0.08 0.39 9 1 -0.04 0.13 -0.06 -0.13 -0.27 -0.04 -0.04 -0.02 0.29 10 7 0.03 -0.01 0.00 0.00 0.00 -0.01 0.11 -0.06 0.28 11 8 0.07 0.04 -0.03 0.01 0.00 -0.01 -0.01 0.04 -0.10 12 8 0.05 -0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.01 -0.11 13 1 -0.13 0.02 0.06 -0.04 0.09 0.03 -0.53 -0.06 0.09 14 1 0.08 0.09 -0.13 0.20 -0.25 -0.12 -0.03 -0.12 0.26 15 1 -0.11 -0.10 -0.26 0.10 0.21 0.08 -0.11 -0.11 0.39 16 6 -0.01 0.00 0.00 -0.01 0.05 -0.02 0.01 -0.01 0.01 17 1 -0.23 0.13 -0.20 -0.09 0.11 -0.12 0.01 -0.01 0.00 18 1 0.02 -0.35 0.15 0.00 -0.07 0.04 0.02 0.00 -0.02 19 1 -0.16 -0.07 -0.09 -0.07 -0.01 -0.06 0.04 -0.02 0.02 20 6 0.03 0.01 -0.04 0.00 0.01 0.02 -0.03 0.00 0.03 21 1 -0.05 -0.06 -0.10 -0.01 -0.03 -0.04 -0.05 -0.02 0.02 22 1 0.08 -0.04 -0.30 0.02 -0.02 -0.07 -0.02 -0.01 -0.04 23 1 -0.16 -0.07 0.13 -0.08 -0.04 0.10 -0.07 -0.02 0.06 24 1 0.15 0.18 0.08 0.07 0.08 0.04 -0.03 0.00 0.04 19 20 21 A A A Frequencies -- 742.4965 793.3443 801.0614 Red. masses -- 3.9712 1.2670 4.8006 Frc consts -- 1.2899 0.4699 1.8150 IR Inten -- 8.8157 1.1611 46.2514 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.13 0.09 0.00 0.00 -0.01 -0.07 -0.02 0.03 2 6 -0.06 0.00 -0.03 0.00 0.02 -0.01 -0.06 -0.07 0.32 3 6 -0.06 0.14 0.02 -0.02 -0.02 0.05 0.02 0.00 -0.11 4 6 -0.07 0.18 0.03 -0.01 -0.05 0.07 0.01 -0.10 0.08 5 6 0.13 0.02 -0.02 0.00 -0.01 0.01 0.03 0.05 -0.21 6 6 -0.07 -0.20 -0.07 0.03 -0.01 -0.09 0.00 0.05 0.08 7 6 -0.05 -0.18 -0.06 0.02 0.01 -0.03 0.02 0.05 -0.12 8 1 0.00 -0.17 0.11 -0.03 -0.06 0.41 -0.01 0.03 -0.12 9 1 -0.32 -0.13 0.08 -0.06 -0.12 0.47 -0.07 -0.02 0.49 10 7 0.09 0.00 0.02 -0.01 0.01 0.00 0.18 -0.01 0.10 11 8 -0.05 -0.07 -0.01 -0.01 0.02 0.01 -0.07 -0.11 -0.04 12 8 -0.06 0.06 0.02 0.02 0.00 0.00 -0.08 0.11 0.01 13 1 0.11 0.07 0.00 -0.02 0.31 0.08 -0.11 0.10 -0.16 14 1 -0.24 0.07 0.01 0.08 0.12 -0.52 -0.02 -0.15 0.24 15 1 0.04 0.08 0.07 0.03 0.11 -0.39 0.00 0.06 -0.27 16 6 0.06 -0.06 0.07 0.00 -0.01 0.00 -0.03 0.03 -0.01 17 1 -0.14 0.06 -0.12 0.03 -0.02 0.03 -0.03 0.04 -0.03 18 1 0.10 -0.37 0.15 -0.01 0.03 -0.01 -0.03 0.02 0.00 19 1 -0.03 -0.16 0.01 0.01 0.01 0.01 -0.02 -0.01 -0.01 20 6 0.07 0.03 -0.07 0.00 0.00 0.01 0.04 0.00 -0.12 21 1 -0.02 -0.05 -0.16 -0.01 0.00 0.00 0.19 0.07 -0.10 22 1 0.13 -0.03 -0.36 0.00 0.00 0.00 -0.02 0.01 0.24 23 1 -0.15 -0.06 0.10 -0.01 0.00 0.01 0.23 0.03 -0.19 24 1 0.06 0.13 0.11 0.00 -0.02 0.02 0.06 0.01 -0.08 22 23 24 A A A Frequencies -- 831.9369 864.7774 895.1318 Red. masses -- 6.9085 3.1841 2.1309 Frc consts -- 2.8172 1.4030 1.0060 IR Inten -- 100.4159 61.2372 36.5845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 0.20 -0.08 -0.14 -0.02 0.04 -0.01 2 6 -0.09 -0.04 0.16 0.01 -0.02 0.07 -0.01 0.02 -0.09 3 6 0.05 0.12 -0.05 -0.02 0.06 -0.01 -0.04 -0.02 0.05 4 6 0.02 0.05 0.05 -0.06 0.05 0.05 -0.01 -0.10 0.06 5 6 0.02 0.03 -0.12 0.02 0.02 -0.10 0.16 0.04 -0.11 6 6 0.02 -0.07 0.03 -0.03 -0.07 0.02 -0.03 0.06 0.10 7 6 0.06 -0.09 -0.10 0.00 -0.04 -0.03 -0.04 0.00 0.05 8 1 0.10 -0.08 0.05 0.05 -0.01 -0.18 0.03 0.10 -0.52 9 1 -0.05 -0.12 0.31 -0.07 -0.06 0.04 -0.04 0.18 -0.31 10 7 -0.32 -0.05 0.11 -0.02 -0.01 0.06 -0.02 -0.02 0.08 11 8 0.09 0.29 0.02 0.00 0.04 -0.01 0.00 0.02 -0.01 12 8 0.13 -0.25 -0.10 0.01 -0.02 -0.02 0.00 -0.02 -0.02 13 1 -0.36 -0.02 0.00 -0.09 0.00 -0.07 0.10 0.02 -0.09 14 1 -0.03 -0.03 0.33 -0.11 0.03 0.04 -0.03 -0.05 -0.33 15 1 0.11 0.04 0.09 0.04 0.10 -0.19 0.03 0.14 -0.51 16 6 0.01 -0.02 0.04 0.00 0.10 -0.13 0.02 -0.05 0.04 17 1 -0.06 0.06 -0.08 -0.04 -0.04 0.11 0.02 -0.03 0.01 18 1 0.03 -0.11 0.01 -0.04 0.00 0.14 0.03 -0.02 -0.01 19 1 0.04 -0.16 0.05 -0.26 0.43 -0.22 0.06 -0.09 0.05 20 6 0.07 0.02 -0.15 -0.07 -0.05 0.22 0.01 0.02 0.01 21 1 0.17 0.02 -0.21 -0.25 0.00 0.41 -0.01 -0.04 -0.08 22 1 0.04 -0.02 0.03 -0.04 0.08 -0.01 0.03 -0.04 -0.12 23 1 0.11 -0.01 -0.10 -0.06 0.06 0.05 -0.10 -0.03 0.10 24 1 -0.02 0.07 0.01 0.28 -0.13 -0.08 -0.12 0.02 0.05 25 26 27 A A A Frequencies -- 910.1248 954.8406 973.9178 Red. masses -- 2.7369 1.1758 1.5212 Frc consts -- 1.3357 0.6316 0.8501 IR Inten -- 155.9826 5.4546 5.4906 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.00 -0.02 0.03 -0.01 0.07 -0.09 2 6 -0.04 -0.02 0.06 0.02 0.01 -0.03 0.00 0.01 -0.02 3 6 -0.06 -0.02 -0.06 -0.01 0.01 0.01 0.00 0.02 0.00 4 6 -0.02 -0.11 -0.10 -0.01 0.00 0.01 0.01 -0.02 0.00 5 6 0.27 -0.01 0.12 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.03 0.14 -0.04 0.00 0.00 0.00 0.01 0.01 -0.01 7 6 -0.06 0.03 -0.05 0.00 -0.01 0.01 0.00 -0.02 0.01 8 1 -0.23 -0.11 0.31 -0.01 -0.01 -0.06 0.00 -0.02 -0.06 9 1 -0.32 0.23 0.19 0.00 0.00 -0.01 -0.01 0.01 0.04 10 7 -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.31 0.00 0.09 0.00 0.03 0.00 -0.02 0.04 0.02 14 1 -0.29 -0.33 0.06 0.00 0.01 -0.08 0.01 -0.01 -0.03 15 1 -0.24 -0.06 0.31 -0.02 0.02 -0.02 -0.02 0.02 0.03 16 6 0.01 0.03 -0.02 -0.03 0.05 0.05 0.10 -0.06 0.05 17 1 -0.04 0.03 -0.02 -0.11 0.28 -0.33 -0.16 -0.01 -0.02 18 1 0.01 -0.07 0.06 0.05 -0.09 -0.15 0.12 -0.41 0.25 19 1 -0.07 0.06 -0.06 0.13 -0.34 0.07 -0.16 0.00 -0.09 20 6 0.00 -0.01 0.02 0.01 -0.08 -0.01 -0.12 0.00 0.02 21 1 -0.04 0.01 0.07 -0.19 0.11 0.40 0.27 0.07 -0.11 22 1 0.01 0.03 -0.02 -0.03 0.20 0.02 -0.21 -0.05 0.57 23 1 0.01 0.02 -0.03 0.18 0.17 -0.40 0.22 -0.01 -0.03 24 1 0.06 -0.01 -0.03 0.08 0.17 -0.32 0.04 0.18 -0.29 28 29 30 A A A Frequencies -- 994.1768 1007.9032 1038.9394 Red. masses -- 3.4951 1.2447 1.3447 Frc consts -- 2.0353 0.7450 0.8552 IR Inten -- 16.0322 1.9900 22.3524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.03 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 3 6 0.03 0.25 0.10 0.00 -0.01 0.09 -0.01 -0.04 0.06 4 6 0.04 -0.15 -0.05 0.00 0.03 -0.03 0.01 0.03 -0.08 5 6 -0.14 -0.02 0.03 0.00 -0.02 0.00 0.01 -0.01 0.03 6 6 0.02 0.16 0.02 -0.01 0.01 0.04 0.02 0.01 -0.09 7 6 0.07 -0.26 -0.02 0.00 0.03 -0.08 -0.01 0.01 0.08 8 1 -0.14 -0.40 -0.21 -0.16 -0.12 0.51 0.13 0.15 -0.41 9 1 -0.22 0.28 0.04 0.08 0.06 -0.28 -0.11 -0.09 0.52 10 7 0.02 0.01 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.03 11 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.01 13 1 -0.16 -0.04 0.03 0.03 -0.37 -0.08 -0.14 -0.01 0.07 14 1 -0.19 -0.31 -0.06 -0.07 -0.08 0.31 -0.11 -0.15 0.48 15 1 -0.16 0.43 -0.08 0.18 0.12 -0.53 0.13 0.05 -0.39 16 6 -0.02 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.01 17 1 0.05 -0.03 0.05 -0.03 0.03 -0.04 -0.01 0.02 -0.02 18 1 -0.04 0.12 -0.04 0.02 -0.06 0.01 0.01 -0.02 0.00 19 1 0.01 0.07 0.00 -0.01 -0.03 0.00 0.01 -0.04 0.01 20 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 21 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.03 -0.01 0.01 22 1 0.01 0.00 -0.03 -0.01 0.01 0.03 0.02 0.00 -0.07 23 1 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.03 0.01 0.01 24 1 0.06 -0.06 0.09 -0.03 0.02 -0.03 -0.05 0.01 0.00 31 32 33 A A A Frequencies -- 1054.9319 1073.9027 1096.3937 Red. masses -- 2.2730 1.7378 1.4635 Frc consts -- 1.4904 1.1808 1.0365 IR Inten -- 95.0020 12.0946 9.4429 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.19 -0.03 -0.11 0.07 -0.03 -0.06 0.05 2 6 0.16 0.04 -0.05 -0.03 -0.06 -0.05 -0.05 0.01 -0.03 3 6 -0.04 -0.03 0.03 0.02 0.05 0.00 -0.02 -0.01 0.03 4 6 -0.04 0.05 -0.01 -0.02 0.01 0.07 0.02 -0.03 -0.08 5 6 0.06 0.01 0.01 -0.01 -0.07 -0.02 -0.02 0.07 0.01 6 6 -0.04 -0.05 -0.02 0.04 0.07 -0.04 0.01 -0.04 0.07 7 6 -0.03 -0.01 0.02 -0.03 0.04 0.04 0.03 0.00 -0.01 8 1 -0.09 -0.04 -0.14 -0.08 0.02 -0.11 0.15 0.08 0.12 9 1 -0.11 -0.02 -0.03 0.14 -0.04 0.16 0.15 -0.03 -0.21 10 7 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 12 8 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 13 1 0.04 0.03 0.02 0.02 -0.46 -0.10 -0.08 0.71 0.16 14 1 -0.08 0.02 0.02 -0.04 0.06 -0.24 -0.05 -0.12 0.13 15 1 -0.09 0.07 -0.18 0.14 -0.04 0.09 -0.07 0.04 -0.08 16 6 -0.04 0.06 -0.08 0.07 0.10 -0.02 0.06 0.06 -0.02 17 1 0.03 -0.03 0.09 -0.29 0.16 -0.12 -0.18 0.07 -0.04 18 1 -0.08 0.18 0.01 0.10 -0.36 0.23 0.07 -0.26 0.18 19 1 -0.07 0.23 -0.07 -0.26 0.12 -0.21 -0.19 0.11 -0.15 20 6 -0.06 -0.02 -0.11 0.03 0.00 -0.03 0.03 -0.01 -0.02 21 1 0.27 0.11 -0.12 -0.01 -0.02 -0.05 -0.05 -0.01 0.03 22 1 -0.17 -0.02 0.52 0.04 -0.03 -0.08 0.04 0.01 -0.09 23 1 0.31 -0.02 -0.18 -0.03 -0.02 0.01 -0.02 0.01 -0.04 24 1 0.27 -0.14 0.23 -0.29 -0.09 0.13 -0.15 -0.06 0.09 34 35 36 A A A Frequencies -- 1146.8505 1150.4461 1178.2778 Red. masses -- 1.3486 1.3857 1.5728 Frc consts -- 1.0451 1.0805 1.2865 IR Inten -- 93.6414 11.0679 2.4363 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.03 -0.04 -0.05 -0.05 0.14 0.06 2 6 0.03 -0.03 0.00 0.07 -0.06 0.01 -0.03 -0.02 -0.02 3 6 0.01 0.02 0.02 0.02 0.03 0.00 0.03 0.00 0.00 4 6 -0.01 0.02 -0.04 -0.05 0.04 0.00 -0.01 0.02 0.00 5 6 -0.07 -0.02 -0.02 0.04 -0.04 0.00 0.00 -0.05 -0.01 6 6 0.01 0.01 -0.02 0.01 0.01 0.03 0.02 0.04 0.01 7 6 -0.01 0.00 0.01 -0.03 0.03 -0.01 -0.03 0.00 0.00 8 1 -0.11 -0.06 -0.06 -0.29 -0.14 -0.08 -0.22 -0.11 -0.08 9 1 0.13 -0.08 0.09 0.37 -0.16 -0.02 0.32 -0.12 0.03 10 7 0.05 -0.01 0.07 -0.02 0.00 -0.03 0.00 0.00 0.00 11 8 -0.03 0.05 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 12 8 -0.02 -0.05 -0.02 0.01 0.03 0.01 0.00 0.00 0.00 13 1 0.84 0.27 -0.24 -0.39 0.26 0.19 0.01 0.13 0.02 14 1 -0.19 -0.11 0.05 -0.41 -0.18 -0.12 -0.25 -0.13 -0.08 15 1 0.06 0.00 0.00 0.16 -0.06 0.05 0.32 -0.16 0.03 16 6 -0.01 0.01 0.02 -0.04 0.01 0.04 0.03 -0.08 -0.06 17 1 -0.01 0.05 -0.06 0.01 0.11 -0.13 0.08 -0.27 0.27 18 1 0.00 0.01 -0.05 -0.01 0.07 -0.14 -0.05 0.09 0.16 19 1 0.04 -0.08 0.03 0.10 -0.17 0.09 -0.07 0.28 -0.06 20 6 -0.01 0.02 0.00 -0.02 0.05 0.01 0.03 -0.08 -0.01 21 1 0.03 -0.01 -0.07 0.09 -0.02 -0.16 -0.15 0.05 0.30 22 1 0.00 -0.04 0.01 -0.02 -0.10 0.06 0.01 0.17 -0.05 23 1 -0.03 -0.03 0.08 -0.04 -0.06 0.17 0.07 0.10 -0.28 24 1 -0.06 -0.01 -0.03 -0.08 -0.02 -0.05 0.07 0.13 0.03 37 38 39 A A A Frequencies -- 1217.1162 1248.9658 1301.6073 Red. masses -- 1.3830 1.6323 1.4088 Frc consts -- 1.2071 1.5002 1.4062 IR Inten -- 47.1029 11.8527 12.6979 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.02 -0.09 0.01 -0.02 0.09 0.07 -0.05 2 6 -0.12 0.01 -0.03 0.16 -0.03 0.03 -0.01 -0.09 -0.01 3 6 0.05 -0.02 0.00 0.05 0.00 0.00 0.00 0.03 0.00 4 6 -0.01 -0.02 0.00 -0.05 0.02 0.01 0.02 -0.01 0.01 5 6 -0.04 -0.01 -0.01 -0.02 0.02 0.00 0.00 0.06 0.01 6 6 -0.01 0.03 0.01 -0.06 -0.04 -0.01 -0.01 0.00 -0.01 7 6 0.03 0.00 0.01 0.06 0.04 0.01 -0.01 0.02 0.00 8 1 0.35 0.21 0.11 0.29 0.18 0.12 0.18 0.14 0.07 9 1 -0.22 0.16 -0.06 -0.51 0.20 -0.08 0.17 -0.11 0.03 10 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.02 -0.02 -0.05 -0.04 -0.01 0.01 -0.11 -0.02 14 1 -0.28 -0.18 -0.16 -0.44 -0.22 -0.17 -0.09 -0.08 -0.04 15 1 0.54 -0.29 0.05 0.08 -0.02 0.02 -0.26 0.16 0.01 16 6 -0.03 0.03 0.01 0.02 -0.03 -0.01 -0.03 -0.01 0.02 17 1 0.06 0.06 -0.05 -0.04 -0.07 0.06 0.08 0.02 -0.02 18 1 0.00 0.00 -0.07 0.01 -0.02 0.04 0.00 0.00 -0.06 19 1 0.08 -0.08 0.05 -0.07 0.06 -0.05 0.07 -0.04 0.07 20 6 -0.04 0.01 -0.01 0.03 -0.01 0.00 -0.04 -0.06 -0.02 21 1 0.14 0.02 -0.10 -0.13 -0.02 0.09 0.10 0.06 0.09 22 1 -0.04 -0.03 0.07 0.02 0.03 -0.02 -0.07 0.08 0.06 23 1 0.13 -0.01 -0.03 -0.10 0.01 0.00 0.21 0.04 -0.23 24 1 0.28 -0.11 0.14 -0.36 0.13 -0.12 -0.51 -0.16 0.55 40 41 42 A A A Frequencies -- 1325.6499 1361.4737 1384.8923 Red. masses -- 1.5234 2.0036 6.9838 Frc consts -- 1.5773 2.1882 7.8918 IR Inten -- 11.1408 2.0036 256.1110 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.07 -0.09 0.02 -0.08 0.04 0.00 0.01 2 6 -0.03 -0.07 -0.03 0.03 0.13 0.04 -0.07 0.00 -0.02 3 6 0.00 0.00 0.00 0.02 -0.05 -0.01 -0.02 -0.04 -0.01 4 6 0.03 -0.03 0.01 -0.01 -0.05 0.00 0.07 0.01 0.03 5 6 -0.01 0.16 0.04 -0.01 0.18 0.04 0.05 0.00 0.00 6 6 -0.02 -0.01 -0.02 0.01 -0.07 -0.02 0.07 0.00 0.02 7 6 -0.02 -0.01 0.00 0.01 -0.03 0.00 -0.03 0.03 0.00 8 1 0.25 0.17 0.08 -0.27 -0.22 -0.10 -0.15 -0.04 -0.04 9 1 0.38 -0.24 0.08 0.12 -0.15 0.04 -0.12 0.13 -0.06 10 7 0.00 0.00 0.00 0.01 0.00 0.00 0.36 0.07 -0.19 11 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.18 0.25 0.14 12 8 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.14 -0.31 0.01 13 1 0.03 -0.30 -0.07 0.01 -0.30 -0.06 -0.63 -0.08 0.18 14 1 -0.26 -0.21 -0.16 -0.20 -0.16 -0.14 -0.11 -0.11 -0.11 15 1 -0.20 0.11 -0.02 0.18 -0.15 0.01 -0.17 0.04 -0.02 16 6 -0.02 -0.01 -0.03 0.04 0.02 0.05 0.00 0.00 0.00 17 1 0.06 -0.08 0.07 -0.16 0.11 -0.09 0.01 0.02 -0.03 18 1 -0.04 0.03 0.02 0.07 -0.06 -0.01 -0.01 0.02 0.00 19 1 0.03 0.06 0.00 -0.10 -0.11 -0.05 0.01 0.03 0.01 20 6 0.01 0.04 0.00 0.02 -0.02 0.00 -0.01 0.00 0.01 21 1 0.00 -0.01 -0.07 -0.09 -0.03 0.06 0.03 0.01 0.00 22 1 0.02 -0.06 -0.01 0.00 0.06 0.02 0.00 0.00 -0.04 23 1 -0.05 -0.03 0.12 -0.09 0.03 -0.03 0.03 -0.01 0.01 24 1 0.22 0.25 -0.46 0.28 -0.37 0.43 0.02 0.00 0.00 43 44 45 A A A Frequencies -- 1416.0607 1429.3102 1450.2669 Red. masses -- 1.2386 1.4683 1.2039 Frc consts -- 1.4634 1.7673 1.4919 IR Inten -- 8.1931 4.8271 7.8798 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 0.09 -0.03 0.02 -0.02 -0.01 0.00 2 6 -0.01 0.03 0.01 -0.03 0.03 0.01 0.01 0.02 0.01 3 6 0.00 0.01 0.00 -0.04 0.04 0.00 0.02 -0.01 0.00 4 6 -0.01 -0.03 -0.01 -0.03 -0.07 -0.02 -0.01 0.00 0.00 5 6 -0.01 0.05 0.01 -0.01 0.09 0.02 0.00 0.01 0.00 6 6 0.02 -0.04 0.00 0.05 -0.05 0.00 0.01 -0.02 0.00 7 6 0.02 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 8 1 -0.18 -0.11 -0.05 -0.25 -0.14 -0.08 -0.12 -0.08 -0.04 9 1 -0.09 0.02 -0.01 -0.10 0.02 0.00 -0.05 0.01 0.00 10 7 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.04 -0.01 0.00 -0.06 -0.01 0.00 -0.01 0.00 14 1 0.03 0.00 0.00 0.16 0.05 0.03 -0.04 -0.01 -0.02 15 1 0.14 -0.07 0.01 0.38 -0.18 0.02 -0.04 0.02 0.00 16 6 0.01 -0.05 0.01 -0.03 0.00 -0.03 -0.04 0.09 -0.06 17 1 -0.10 0.07 -0.16 0.12 -0.07 0.07 0.21 -0.22 0.41 18 1 -0.03 0.25 -0.08 -0.04 -0.04 0.08 0.00 -0.45 0.26 19 1 -0.13 0.22 -0.04 0.15 0.01 0.08 0.33 -0.38 0.09 20 6 -0.05 0.00 0.07 0.01 0.00 -0.06 -0.02 0.00 0.04 21 1 0.34 -0.07 -0.30 -0.14 0.12 0.23 0.15 -0.05 -0.15 22 1 0.05 0.01 -0.45 -0.05 -0.03 0.30 0.03 0.00 -0.24 23 1 0.31 0.16 -0.28 -0.11 -0.16 0.22 0.15 0.09 -0.15 24 1 -0.25 0.14 -0.15 -0.51 0.20 -0.14 -0.02 0.01 -0.03 46 47 48 A A A Frequencies -- 1482.7119 1497.8068 1508.3532 Red. masses -- 1.8308 2.9880 1.0596 Frc consts -- 2.3714 3.9494 1.4204 IR Inten -- 79.8837 37.1794 5.8965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 0.04 -0.06 0.01 0.01 -0.01 0.01 2 6 0.12 -0.04 0.02 0.01 0.27 0.07 -0.01 -0.01 -0.01 3 6 -0.08 0.11 0.01 0.11 -0.13 -0.01 -0.01 0.00 0.00 4 6 -0.08 -0.09 -0.04 -0.04 0.05 0.01 0.01 0.00 0.00 5 6 0.06 0.02 0.02 0.02 -0.05 -0.01 -0.01 0.00 0.00 6 6 -0.09 0.05 -0.01 -0.02 0.09 0.01 0.01 -0.01 0.00 7 6 -0.03 -0.05 -0.02 -0.11 -0.19 -0.06 0.01 0.02 0.01 8 1 0.36 0.20 0.11 0.36 0.11 0.09 -0.06 -0.03 -0.03 9 1 0.32 -0.17 0.04 0.36 -0.10 0.07 -0.04 0.02 -0.01 10 7 0.04 0.01 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 11 8 -0.02 0.02 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 12 8 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.03 0.00 -0.05 0.00 0.00 0.01 0.00 14 1 0.39 0.21 0.15 -0.13 0.00 -0.03 -0.02 -0.02 -0.01 15 1 0.51 -0.20 0.05 -0.09 -0.02 -0.02 -0.02 0.01 0.00 16 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 17 1 0.04 -0.03 0.07 0.16 -0.01 -0.01 0.24 0.05 -0.08 18 1 0.03 -0.08 -0.07 0.04 -0.10 -0.12 0.04 -0.16 -0.08 19 1 -0.05 -0.07 -0.04 -0.07 0.09 -0.03 -0.01 0.15 0.03 20 6 0.00 -0.01 0.03 -0.01 -0.01 -0.01 0.02 -0.05 0.01 21 1 0.03 -0.09 -0.13 0.13 0.08 0.04 0.30 -0.05 -0.21 22 1 0.01 0.05 -0.05 -0.02 0.11 -0.02 -0.08 0.60 0.15 23 1 -0.05 0.11 -0.14 -0.02 -0.05 0.06 -0.56 0.14 -0.09 24 1 0.05 -0.03 0.03 -0.59 0.16 -0.12 0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 1511.9471 1530.2378 1536.3026 Red. masses -- 1.0490 1.0503 1.0817 Frc consts -- 1.4129 1.4490 1.5043 IR Inten -- 0.7538 19.9343 16.1139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.06 0.00 -0.01 2 6 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 7 6 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 8 1 -0.01 0.00 0.00 -0.08 -0.04 -0.03 0.01 0.00 0.00 9 1 -0.01 0.00 0.00 -0.04 0.01 0.00 0.02 -0.02 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 15 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 16 6 0.02 0.03 0.01 -0.02 0.02 0.04 -0.02 -0.02 0.00 17 1 -0.16 -0.15 0.28 0.52 -0.03 0.06 0.28 0.16 -0.31 18 1 0.06 0.12 -0.26 0.18 -0.35 -0.53 -0.01 -0.25 0.19 19 1 -0.27 -0.33 -0.21 -0.37 0.11 -0.16 0.20 0.39 0.19 20 6 -0.03 -0.02 -0.02 0.00 0.02 0.00 -0.02 -0.01 -0.02 21 1 0.37 0.31 0.24 -0.16 -0.05 0.01 0.22 0.27 0.27 22 1 -0.01 0.29 -0.21 0.03 -0.22 0.00 0.02 0.07 -0.28 23 1 0.03 -0.23 0.29 0.14 0.01 -0.04 0.20 -0.23 0.27 24 1 0.03 0.02 -0.04 0.01 0.03 -0.01 0.13 -0.06 0.02 52 53 54 A A A Frequencies -- 1559.0212 1665.0382 1732.1434 Red. masses -- 5.6354 5.7098 14.2148 Frc consts -- 8.0702 9.3266 25.1280 IR Inten -- 57.8439 252.8353 237.9885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.01 -0.10 -0.03 -0.15 -0.01 -0.04 0.00 0.02 0.01 3 6 0.29 0.02 0.05 0.32 -0.04 0.05 0.03 -0.02 0.00 4 6 -0.32 -0.09 -0.08 -0.29 -0.05 -0.06 -0.03 0.02 0.01 5 6 -0.01 0.08 0.02 0.08 0.00 0.01 0.01 -0.07 -0.02 6 6 0.33 -0.07 0.05 -0.30 0.03 -0.04 0.02 0.03 0.00 7 6 -0.28 0.01 -0.05 0.31 0.06 0.07 -0.02 -0.03 -0.01 8 1 0.09 0.29 0.06 -0.22 -0.31 -0.10 0.05 0.02 0.02 9 1 -0.26 0.28 0.02 0.21 -0.28 -0.02 0.08 0.01 0.03 10 7 0.00 -0.01 0.00 0.04 0.01 -0.01 -0.06 0.80 0.18 11 8 0.00 0.01 0.00 -0.01 0.02 0.01 0.17 -0.31 -0.13 12 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.12 -0.36 -0.02 13 1 -0.01 0.07 0.02 -0.01 0.00 0.01 0.00 0.06 0.01 14 1 0.20 0.29 0.10 0.17 0.28 0.11 -0.08 0.01 -0.02 15 1 -0.16 0.29 0.06 -0.26 0.29 0.03 -0.05 0.02 -0.01 16 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.02 0.02 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.02 0.00 0.06 -0.03 0.00 0.00 0.00 19 1 -0.02 0.03 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 21 1 0.04 0.03 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.06 -0.03 -0.02 0.01 0.09 0.00 0.00 0.00 23 1 -0.02 -0.02 0.03 -0.04 -0.01 0.01 0.00 0.00 0.00 24 1 0.25 -0.05 0.05 -0.01 0.04 -0.04 -0.02 0.00 0.00 55 56 57 A A A Frequencies -- 2959.0204 3065.4457 3068.0770 Red. masses -- 1.0779 1.0338 1.0406 Frc consts -- 5.5608 5.7239 5.7712 IR Inten -- 44.6681 5.9783 4.6589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 2 6 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 -0.02 0.01 -0.07 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.29 -0.18 0.94 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.02 17 1 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.53 0.34 18 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.10 -0.10 19 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.27 0.06 -0.46 20 6 0.00 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.18 0.44 -0.27 -0.01 0.01 -0.01 22 1 0.00 0.00 0.00 0.54 0.06 0.11 0.02 0.00 0.01 23 1 0.00 0.00 0.00 -0.09 -0.50 -0.33 0.00 0.01 0.01 24 1 0.00 0.00 0.00 0.03 0.12 0.07 -0.05 -0.26 -0.15 58 59 60 A A A Frequencies -- 3074.1932 3141.3615 3147.9943 Red. masses -- 1.0783 1.1033 1.1042 Frc consts -- 6.0043 6.4149 6.4474 IR Inten -- 6.3257 7.2678 10.0843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 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 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 0.02 -0.01 -0.05 -0.07 0.06 0.01 -0.04 17 1 0.00 0.10 0.06 0.02 0.63 0.39 0.02 0.11 0.06 18 1 -0.21 -0.05 -0.04 0.39 0.07 0.07 -0.48 -0.10 -0.12 19 1 0.12 0.03 -0.20 -0.24 -0.07 0.39 -0.27 -0.07 0.49 20 6 0.01 0.01 0.00 0.01 0.02 0.01 -0.04 -0.04 -0.02 21 1 0.04 -0.10 0.06 0.03 -0.05 0.04 -0.03 0.05 -0.04 22 1 -0.14 -0.01 -0.03 -0.15 -0.01 -0.03 0.41 0.04 0.08 23 1 0.00 0.01 0.01 -0.03 -0.16 -0.10 0.06 0.39 0.26 24 1 0.16 0.77 0.46 0.01 0.08 0.04 0.01 0.07 0.04 61 62 63 A A A Frequencies -- 3149.1215 3149.9813 3220.3585 Red. masses -- 1.1034 1.1046 1.0907 Frc consts -- 6.4470 6.4576 6.6647 IR Inten -- 5.5999 9.3240 1.0206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 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 -0.04 -0.07 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 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 1 0.01 -0.01 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 0.01 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.23 -0.04 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.42 0.81 0.29 16 6 -0.06 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.12 0.08 0.00 -0.03 -0.02 0.00 0.00 0.00 18 1 0.54 0.11 0.13 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.17 0.04 -0.31 0.01 0.00 -0.02 0.00 0.00 0.00 20 6 -0.04 -0.05 -0.03 -0.06 0.07 -0.03 0.00 0.00 0.00 21 1 -0.04 0.07 -0.05 0.26 -0.65 0.41 0.00 0.00 0.00 22 1 0.46 0.04 0.08 0.48 0.07 0.09 0.00 0.00 0.00 23 1 0.07 0.44 0.29 -0.05 -0.23 -0.17 0.00 0.00 0.00 24 1 0.02 0.09 0.05 0.00 -0.03 -0.02 0.01 0.01 0.01 64 65 66 A A A Frequencies -- 3234.9093 3241.5976 3246.3680 Red. masses -- 1.0886 1.0950 1.0967 Frc consts -- 6.7118 6.7791 6.8098 IR Inten -- 6.7234 14.4475 6.0304 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 6 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 0.02 0.02 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.05 0.07 0.01 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.05 -0.01 0.00 0.00 0.00 -0.03 -0.05 -0.01 7 6 -0.03 0.05 0.00 -0.01 0.01 0.00 0.04 -0.05 0.00 8 1 0.38 -0.57 -0.04 0.06 -0.09 -0.01 -0.40 0.59 0.04 9 1 0.32 0.62 0.17 -0.03 -0.06 -0.02 0.31 0.59 0.16 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 14 1 -0.02 0.02 0.00 0.54 -0.77 -0.13 0.07 -0.09 -0.02 15 1 0.00 0.00 0.00 -0.12 -0.23 -0.08 -0.02 -0.03 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 18 1 -0.01 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 6 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 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 Molecular mass: 166.08680 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 757.350303867.619824185.45556 X 0.99996 -0.00616 0.00583 Y 0.00626 0.99983 -0.01712 Z -0.00572 0.01716 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11436 0.02239 0.02069 Rotational constants (GHZ): 2.38297 0.46663 0.43119 Zero-point vibrational energy 521079.3 (Joules/Mol) 124.54095 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.81 49.40 75.82 199.43 243.69 (Kelvin) 318.04 361.79 365.90 400.16 421.02 509.14 521.18 665.64 705.96 764.68 844.59 865.73 927.24 1068.29 1141.44 1152.55 1196.97 1244.22 1287.89 1309.46 1373.80 1401.25 1430.40 1450.15 1494.80 1517.81 1545.10 1577.46 1650.06 1655.23 1695.28 1751.16 1796.98 1872.72 1907.31 1958.85 1992.55 2037.39 2056.46 2086.61 2133.29 2155.01 2170.18 2175.35 2201.67 2210.39 2243.08 2395.62 2492.16 4257.37 4410.49 4414.27 4423.07 4519.71 4529.26 4530.88 4532.11 4633.37 4654.31 4663.93 4670.79 Zero-point correction= 0.198469 (Hartree/Particle) Thermal correction to Energy= 0.210336 Thermal correction to Enthalpy= 0.211280 Thermal correction to Gibbs Free Energy= 0.158871 Sum of electronic and zero-point Energies= -554.786751 Sum of electronic and thermal Energies= -554.774884 Sum of electronic and thermal Enthalpies= -554.773939 Sum of electronic and thermal Free Energies= -554.826349 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.988 43.830 110.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.230 Rotational 0.889 2.981 30.884 Vibrational 130.211 37.869 38.190 Vibration 1 0.593 1.985 6.256 Vibration 2 0.594 1.983 5.562 Vibration 3 0.596 1.977 4.713 Vibration 4 0.614 1.915 2.823 Vibration 5 0.625 1.880 2.442 Vibration 6 0.648 1.809 1.950 Vibration 7 0.663 1.760 1.720 Vibration 8 0.665 1.756 1.701 Vibration 9 0.679 1.714 1.545 Vibration 10 0.688 1.687 1.459 Vibration 11 0.730 1.567 1.149 Vibration 12 0.736 1.550 1.112 Vibration 13 0.820 1.333 0.758 Vibration 14 0.846 1.271 0.682 Vibration 15 0.886 1.180 0.584 Vibration 16 0.944 1.059 0.473 Vibration 17 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.840425D-73 -73.075501 -168.262560 Total V=0 0.163507D+19 18.213537 41.938219 Vib (Bot) 0.796990D-87 -87.098547 -200.551816 Vib (Bot) 1 0.856059D+01 0.932504 2.147169 Vib (Bot) 2 0.602810D+01 0.780181 1.796432 Vib (Bot) 3 0.392164D+01 0.593468 1.366510 Vib (Bot) 4 0.146749D+01 0.166576 0.383555 Vib (Bot) 5 0.119010D+01 0.075582 0.174034 Vib (Bot) 6 0.894446D+00 -0.048446 -0.111551 Vib (Bot) 7 0.775621D+00 -0.110350 -0.254091 Vib (Bot) 8 0.765873D+00 -0.115843 -0.266739 Vib (Bot) 9 0.691965D+00 -0.159916 -0.368220 Vib (Bot) 10 0.652571D+00 -0.185372 -0.426835 Vib (Bot) 11 0.520056D+00 -0.283950 -0.653819 Vib (Bot) 12 0.505239D+00 -0.296503 -0.682724 Vib (Bot) 13 0.366842D+00 -0.435521 -1.002824 Vib (Bot) 14 0.337720D+00 -0.471443 -1.085538 Vib (Bot) 15 0.300500D+00 -0.522155 -1.202307 Vib (Bot) 16 0.257760D+00 -0.588785 -1.355727 Vib (Bot) 17 0.247720D+00 -0.606039 -1.395457 Vib (V=0) 0.155057D+05 4.190491 9.648963 Vib (V=0) 1 0.907518D+01 0.957855 2.205543 Vib (V=0) 2 0.654880D+01 0.816162 1.879282 Vib (V=0) 3 0.445339D+01 0.648690 1.493665 Vib (V=0) 4 0.205033D+01 0.311824 0.718002 Vib (V=0) 5 0.179086D+01 0.253063 0.582698 Vib (V=0) 6 0.152471D+01 0.183188 0.421805 Vib (V=0) 7 0.142282D+01 0.153148 0.352637 Vib (V=0) 8 0.141464D+01 0.150645 0.346873 Vib (V=0) 9 0.135371D+01 0.131525 0.302847 Vib (V=0) 10 0.132210D+01 0.121264 0.279222 Vib (V=0) 11 0.122143D+01 0.086868 0.200021 Vib (V=0) 12 0.121082D+01 0.083080 0.191299 Vib (V=0) 13 0.112014D+01 0.049272 0.113453 Vib (V=0) 14 0.110337D+01 0.042721 0.098369 Vib (V=0) 15 0.108335D+01 0.034770 0.080061 Vib (V=0) 16 0.106253D+01 0.026341 0.060653 Vib (V=0) 17 0.105800D+01 0.024486 0.056381 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.841314D+08 7.924958 18.247890 Rotational 0.125340D+07 6.098088 14.041367 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001700 -0.000001576 -0.000006920 2 6 -0.000003666 0.000000512 0.000003097 3 6 0.000002166 0.000000008 0.000003066 4 6 0.000004913 0.000000168 -0.000003325 5 6 0.000004361 -0.000000839 0.000006675 6 6 -0.000005014 0.000000590 -0.000003223 7 6 0.000003057 0.000002917 -0.000002213 8 1 -0.000001826 0.000000903 0.000002848 9 1 0.000002217 0.000001933 0.000002752 10 7 0.000000885 0.000007050 -0.000005629 11 8 0.000008773 -0.000000448 0.000002442 12 8 -0.000000838 0.000001933 0.000002379 13 1 0.000002761 0.000001929 -0.000000257 14 1 0.000002456 0.000000690 -0.000003093 15 1 -0.000000009 -0.000001881 -0.000002260 16 6 -0.000005256 -0.000006247 -0.000000206 17 1 -0.000001098 0.000001277 0.000001502 18 1 -0.000004963 -0.000001325 0.000001218 19 1 -0.000002219 0.000000269 0.000000576 20 6 0.000000294 -0.000009039 0.000003822 21 1 -0.000000108 0.000000994 -0.000002161 22 1 -0.000001168 -0.000000829 -0.000001620 23 1 -0.000000558 0.000000888 0.000000245 24 1 -0.000003457 0.000000122 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009039 RMS 0.000003148 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006765 RMS 0.000001532 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 --- 0.00050 0.00080 0.00239 0.00300 0.00445 Eigenvalues --- 0.01066 0.01165 0.01945 0.01999 0.02206 Eigenvalues --- 0.02357 0.02556 0.03348 0.03767 0.04156 Eigenvalues --- 0.04479 0.04613 0.04680 0.04749 0.04910 Eigenvalues --- 0.05072 0.05234 0.07410 0.11122 0.11264 Eigenvalues --- 0.11649 0.11768 0.12185 0.12398 0.12823 Eigenvalues --- 0.13211 0.13630 0.14639 0.15370 0.16073 Eigenvalues --- 0.16265 0.18284 0.18599 0.19062 0.19284 Eigenvalues --- 0.21977 0.26097 0.26732 0.27555 0.29250 Eigenvalues --- 0.30055 0.31166 0.32978 0.33836 0.34244 Eigenvalues --- 0.34336 0.34373 0.34448 0.35085 0.35103 Eigenvalues --- 0.36535 0.36583 0.36626 0.37099 0.37258 Eigenvalues --- 0.37664 0.39761 0.47662 0.56052 0.66420 Eigenvalues --- 0.83428 Angle between quadratic step and forces= 82.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024016 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82220 0.00000 0.00000 0.00001 0.00001 2.82221 R2 2.91284 0.00000 0.00000 -0.00001 -0.00001 2.91283 R3 2.95700 0.00000 0.00000 0.00000 0.00000 2.95699 R4 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 R5 2.70400 0.00000 0.00000 0.00002 0.00002 2.70401 R6 2.70418 0.00000 0.00000 -0.00001 -0.00001 2.70417 R7 2.57269 0.00000 0.00000 -0.00001 -0.00001 2.57268 R8 2.05181 0.00000 0.00000 0.00000 0.00000 2.05181 R9 2.79196 0.00000 0.00000 0.00001 0.00001 2.79197 R10 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 R11 2.79265 0.00001 0.00000 0.00003 0.00003 2.79268 R12 2.98739 0.00000 0.00000 -0.00005 -0.00005 2.98735 R13 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 R14 2.57258 0.00000 0.00000 0.00000 0.00000 2.57258 R15 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R16 2.04869 0.00000 0.00000 0.00000 0.00000 2.04870 R17 2.29284 0.00001 0.00000 0.00001 0.00001 2.29285 R18 2.29289 0.00000 0.00000 0.00001 0.00001 2.29290 R19 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R20 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R21 2.06783 0.00000 0.00000 0.00000 0.00000 2.06783 R22 2.06695 0.00000 0.00000 0.00001 0.00001 2.06695 R23 2.06790 0.00000 0.00000 0.00000 0.00000 2.06791 R24 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 A1 1.99919 0.00000 0.00000 0.00007 0.00007 1.99926 A2 1.87161 0.00000 0.00000 -0.00008 -0.00008 1.87154 A3 1.88110 0.00000 0.00000 -0.00001 -0.00001 1.88109 A4 1.93688 0.00000 0.00000 0.00001 0.00001 1.93689 A5 1.90044 0.00000 0.00000 0.00003 0.00003 1.90047 A6 1.86963 0.00000 0.00000 -0.00003 -0.00003 1.86961 A7 2.08456 0.00000 0.00000 -0.00002 -0.00002 2.08453 A8 2.11262 0.00000 0.00000 0.00002 0.00002 2.11264 A9 2.08595 0.00000 0.00000 0.00000 0.00000 2.08595 A10 2.11565 0.00000 0.00000 0.00001 0.00001 2.11567 A11 2.07160 0.00000 0.00000 -0.00001 -0.00001 2.07159 A12 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A13 2.10168 0.00000 0.00000 -0.00001 -0.00001 2.10167 A14 2.12726 0.00000 0.00000 -0.00001 -0.00001 2.12725 A15 2.05383 0.00000 0.00000 0.00002 0.00002 2.05384 A16 2.03412 0.00000 0.00000 -0.00001 -0.00001 2.03411 A17 1.96529 0.00000 0.00000 0.00004 0.00004 1.96533 A18 1.86098 0.00000 0.00000 0.00000 0.00000 1.86099 A19 1.96466 0.00000 0.00000 -0.00002 -0.00002 1.96464 A20 1.86096 0.00000 0.00000 -0.00002 -0.00002 1.86094 A21 1.74750 0.00000 0.00000 0.00001 0.00001 1.74751 A22 2.10574 0.00000 0.00000 0.00001 0.00001 2.10575 A23 2.05137 0.00000 0.00000 -0.00002 -0.00002 2.05135 A24 2.12557 0.00000 0.00000 0.00001 0.00001 2.12558 A25 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A26 2.08111 0.00000 0.00000 0.00002 0.00002 2.08113 A27 2.08941 0.00000 0.00000 -0.00002 -0.00002 2.08939 A28 2.01704 0.00000 0.00000 0.00003 0.00003 2.01706 A29 2.01633 0.00000 0.00000 -0.00002 -0.00002 2.01631 A30 2.24873 0.00000 0.00000 -0.00001 -0.00001 2.24872 A31 1.96222 0.00000 0.00000 -0.00001 -0.00001 1.96221 A32 1.89452 0.00000 0.00000 0.00001 0.00001 1.89452 A33 1.95092 0.00000 0.00000 0.00000 0.00000 1.95091 A34 1.87184 0.00000 0.00000 -0.00002 -0.00002 1.87182 A35 1.89782 0.00000 0.00000 0.00002 0.00002 1.89784 A36 1.88327 0.00000 0.00000 0.00000 0.00000 1.88327 A37 1.95719 0.00000 0.00000 0.00002 0.00002 1.95721 A38 1.88017 0.00000 0.00000 0.00000 0.00000 1.88017 A39 1.94066 0.00000 0.00000 0.00001 0.00001 1.94067 A40 1.89086 0.00000 0.00000 -0.00002 -0.00002 1.89084 A41 1.90077 0.00000 0.00000 -0.00001 -0.00001 1.90076 A42 1.89243 0.00000 0.00000 0.00000 0.00000 1.89243 D1 2.41333 0.00000 0.00000 0.00037 0.00037 2.41371 D2 -0.73943 0.00000 0.00000 0.00033 0.00033 -0.73910 D3 -1.71226 0.00000 0.00000 0.00038 0.00038 -1.71188 D4 1.41816 0.00000 0.00000 0.00034 0.00034 1.41850 D5 0.29550 0.00000 0.00000 0.00030 0.00030 0.29581 D6 -2.85726 0.00000 0.00000 0.00026 0.00026 -2.85700 D7 1.18035 0.00000 0.00000 -0.00009 -0.00009 1.18026 D8 -3.03500 0.00000 0.00000 -0.00012 -0.00012 -3.03512 D9 -0.95985 0.00000 0.00000 -0.00011 -0.00011 -0.95996 D10 -0.94190 0.00000 0.00000 -0.00005 -0.00005 -0.94195 D11 1.12594 0.00000 0.00000 -0.00008 -0.00008 1.12586 D12 -3.08210 0.00000 0.00000 -0.00007 -0.00007 -3.08217 D13 -2.99566 0.00000 0.00000 -0.00004 -0.00004 -2.99570 D14 -0.92782 0.00000 0.00000 -0.00007 -0.00007 -0.92789 D15 1.14733 0.00000 0.00000 -0.00006 -0.00006 1.14727 D16 1.00176 0.00000 0.00000 -0.00004 -0.00004 1.00173 D17 3.08081 0.00000 0.00000 -0.00005 -0.00005 3.08076 D18 -1.13108 0.00000 0.00000 -0.00004 -0.00004 -1.13112 D19 -3.08607 0.00000 0.00000 0.00001 0.00001 -3.08606 D20 -1.00703 0.00000 0.00000 -0.00001 -0.00001 -1.00703 D21 1.06427 0.00000 0.00000 0.00000 0.00000 1.06428 D22 -1.01364 0.00000 0.00000 0.00003 0.00003 -1.01361 D23 1.06540 0.00000 0.00000 0.00002 0.00002 1.06542 D24 3.13670 0.00000 0.00000 0.00003 0.00003 3.13673 D25 -3.13040 0.00000 0.00000 -0.00003 -0.00003 -3.13043 D26 -0.04175 0.00000 0.00000 -0.00003 -0.00003 -0.04178 D27 0.02219 0.00000 0.00000 0.00001 0.00001 0.02221 D28 3.11084 0.00000 0.00000 0.00001 0.00001 3.11086 D29 3.13459 0.00000 0.00000 0.00001 0.00001 3.13460 D30 0.04081 0.00000 0.00000 0.00005 0.00005 0.04086 D31 -0.01819 0.00000 0.00000 -0.00003 -0.00003 -0.01822 D32 -3.11196 0.00000 0.00000 0.00000 0.00000 -3.11196 D33 -0.09702 0.00000 0.00000 0.00000 0.00000 -0.09702 D34 3.07645 0.00000 0.00000 0.00002 0.00002 3.07647 D35 3.09820 0.00000 0.00000 0.00000 0.00000 3.09821 D36 -0.01151 0.00000 0.00000 0.00002 0.00002 -0.01149 D37 0.16021 0.00000 0.00000 -0.00001 -0.00001 0.16020 D38 2.46882 0.00000 0.00000 -0.00001 -0.00001 2.46881 D39 -1.91463 0.00000 0.00000 0.00002 0.00002 -1.91461 D40 -3.01195 0.00000 0.00000 -0.00003 -0.00003 -3.01198 D41 -0.70334 0.00000 0.00000 -0.00003 -0.00003 -0.70337 D42 1.19640 0.00000 0.00000 0.00001 0.00001 1.19640 D43 -0.15672 0.00000 0.00000 -0.00001 -0.00001 -0.15673 D44 3.01824 0.00000 0.00000 -0.00002 -0.00002 3.01822 D45 -2.46561 0.00000 0.00000 -0.00004 -0.00004 -2.46565 D46 0.70935 0.00000 0.00000 -0.00005 -0.00005 0.70930 D47 1.91814 0.00000 0.00000 -0.00003 -0.00003 1.91811 D48 -1.19009 0.00000 0.00000 -0.00004 -0.00004 -1.19013 D49 0.41382 0.00000 0.00000 -0.00039 -0.00039 0.41343 D50 -2.77340 0.00000 0.00000 -0.00038 -0.00038 -2.77378 D51 2.75619 0.00000 0.00000 -0.00038 -0.00038 2.75581 D52 -0.43103 0.00000 0.00000 -0.00038 -0.00038 -0.43141 D53 -1.55672 0.00000 0.00000 -0.00041 -0.00041 -1.55713 D54 1.53925 0.00000 0.00000 -0.00040 -0.00040 1.53884 D55 0.08949 0.00000 0.00000 0.00003 0.00003 0.08952 D56 -3.10015 0.00000 0.00000 0.00000 0.00000 -3.10015 D57 -3.08691 0.00000 0.00000 0.00004 0.00004 -3.08687 D58 0.00664 0.00000 0.00000 0.00001 0.00001 0.00665 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000858 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.530005D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4934 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5414 -DE/DX = 0.0 ! ! R3 R(1,20) 1.5648 -DE/DX = 0.0 ! ! R4 R(1,24) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4309 -DE/DX = 0.0 ! ! R6 R(2,7) 1.431 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3614 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0858 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4774 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0855 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4778 -DE/DX = 0.0 ! ! R12 R(5,10) 1.5809 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1095 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3613 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0855 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0841 -DE/DX = 0.0 ! ! R17 R(10,11) 1.2133 -DE/DX = 0.0 ! ! R18 R(10,12) 1.2133 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0946 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0938 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0942 -DE/DX = 0.0 ! ! R22 R(20,21) 1.0938 -DE/DX = 0.0 ! ! R23 R(20,22) 1.0943 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,16) 114.5452 -DE/DX = 0.0 ! ! A2 A(2,1,20) 107.2355 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.7793 -DE/DX = 0.0 ! ! A4 A(16,1,20) 110.9749 -DE/DX = 0.0 ! ! A5 A(16,1,24) 108.8872 -DE/DX = 0.0 ! ! A6 A(20,1,24) 107.1222 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4362 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.0443 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5164 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.2181 -DE/DX = 0.0 ! ! A11 A(2,3,15) 118.6942 -DE/DX = 0.0 ! ! A12 A(4,3,15) 120.0181 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4174 -DE/DX = 0.0 ! ! A14 A(3,4,14) 121.883 -DE/DX = 0.0 ! ! A15 A(5,4,14) 117.6755 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.5466 -DE/DX = 0.0 ! ! A17 A(4,5,10) 112.6028 -DE/DX = 0.0 ! ! A18 A(4,5,13) 106.6266 -DE/DX = 0.0 ! ! A19 A(6,5,10) 112.5669 -DE/DX = 0.0 ! ! A20 A(6,5,13) 106.625 -DE/DX = 0.0 ! ! A21 A(10,5,13) 100.1244 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.6501 -DE/DX = 0.0 ! ! A23 A(5,6,9) 117.5351 -DE/DX = 0.0 ! ! A24 A(7,6,9) 121.7862 -DE/DX = 0.0 ! ! A25 A(2,7,6) 120.9904 -DE/DX = 0.0 ! ! A26 A(2,7,8) 119.2389 -DE/DX = 0.0 ! ! A27 A(6,7,8) 119.7142 -DE/DX = 0.0 ! ! A28 A(5,10,11) 115.5676 -DE/DX = 0.0 ! ! A29 A(5,10,12) 115.5271 -DE/DX = 0.0 ! ! A30 A(11,10,12) 128.8429 -DE/DX = 0.0 ! ! A31 A(1,16,17) 112.427 -DE/DX = 0.0 ! ! A32 A(1,16,18) 108.5478 -DE/DX = 0.0 ! ! A33 A(1,16,19) 111.7793 -DE/DX = 0.0 ! ! A34 A(17,16,18) 107.2483 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.7373 -DE/DX = 0.0 ! ! A36 A(18,16,19) 107.9035 -DE/DX = 0.0 ! ! A37 A(1,20,21) 112.1388 -DE/DX = 0.0 ! ! A38 A(1,20,22) 107.7258 -DE/DX = 0.0 ! ! A39 A(1,20,23) 111.1915 -DE/DX = 0.0 ! ! A40 A(21,20,22) 108.3384 -DE/DX = 0.0 ! ! A41 A(21,20,23) 108.9064 -DE/DX = 0.0 ! ! A42 A(22,20,23) 108.4282 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 138.2738 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -42.3663 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -98.1052 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) 81.2548 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) 16.9312 -DE/DX = 0.0 ! ! D6 D(24,1,2,7) -163.7089 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) 67.6289 -DE/DX = 0.0 ! ! D8 D(2,1,16,18) -173.8927 -DE/DX = 0.0 ! ! D9 D(2,1,16,19) -54.9955 -DE/DX = 0.0 ! ! D10 D(20,1,16,17) -53.9669 -DE/DX = 0.0 ! ! D11 D(20,1,16,18) 64.5115 -DE/DX = 0.0 ! ! D12 D(20,1,16,19) -176.5913 -DE/DX = 0.0 ! ! D13 D(24,1,16,17) -171.6386 -DE/DX = 0.0 ! ! D14 D(24,1,16,18) -53.1602 -DE/DX = 0.0 ! ! D15 D(24,1,16,19) 65.737 -DE/DX = 0.0 ! ! D16 D(2,1,20,21) 57.3969 -DE/DX = 0.0 ! ! D17 D(2,1,20,22) 176.5172 -DE/DX = 0.0 ! ! D18 D(2,1,20,23) -64.8061 -DE/DX = 0.0 ! ! D19 D(16,1,20,21) -176.8187 -DE/DX = 0.0 ! ! D20 D(16,1,20,22) -57.6983 -DE/DX = 0.0 ! ! D21 D(16,1,20,23) 60.9784 -DE/DX = 0.0 ! ! D22 D(24,1,20,21) -58.0773 -DE/DX = 0.0 ! ! D23 D(24,1,20,22) 61.043 -DE/DX = 0.0 ! ! D24 D(24,1,20,23) 179.7197 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -179.3587 -DE/DX = 0.0 ! ! D26 D(1,2,3,15) -2.3919 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 1.2715 -DE/DX = 0.0 ! ! D28 D(7,2,3,15) 178.2383 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) 179.5985 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 2.3384 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) -1.042 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -178.3021 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -5.559 -DE/DX = 0.0 ! ! D34 D(2,3,4,14) 176.2674 -DE/DX = 0.0 ! ! D35 D(15,3,4,5) 177.514 -DE/DX = 0.0 ! ! D36 D(15,3,4,14) -0.6597 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 9.1791 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) 141.4527 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) -109.7005 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -172.572 -DE/DX = 0.0 ! ! D41 D(14,4,5,10) -40.2984 -DE/DX = 0.0 ! ! D42 D(14,4,5,13) 68.5484 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) -8.9792 -DE/DX = 0.0 ! ! D44 D(4,5,6,9) 172.9326 -DE/DX = 0.0 ! ! D45 D(10,5,6,7) -141.2692 -DE/DX = 0.0 ! ! D46 D(10,5,6,9) 40.6426 -DE/DX = 0.0 ! ! D47 D(13,5,6,7) 109.9012 -DE/DX = 0.0 ! ! D48 D(13,5,6,9) -68.187 -DE/DX = 0.0 ! ! D49 D(4,5,10,11) 23.71 -DE/DX = 0.0 ! ! D50 D(4,5,10,12) -158.9042 -DE/DX = 0.0 ! ! D51 D(6,5,10,11) 157.9178 -DE/DX = 0.0 ! ! D52 D(6,5,10,12) -24.6963 -DE/DX = 0.0 ! ! D53 D(13,5,10,11) -89.1936 -DE/DX = 0.0 ! ! D54 D(13,5,10,12) 88.1923 -DE/DX = 0.0 ! ! D55 D(5,6,7,2) 5.1273 -DE/DX = 0.0 ! ! D56 D(5,6,7,8) -177.6255 -DE/DX = 0.0 ! ! D57 D(9,6,7,2) -176.867 -DE/DX = 0.0 ! ! 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THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 17 minutes 54.3 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 12 08:19:42 2013.