Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/tmp/webmo-5066/154581/Gau-16561.inp" -scrdir="/tmp/webmo-5066/154581/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16562. 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; ---------------------- C9H12 cumene Cs meta 1 ---------------------- 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 N 6 B8 5 A7 4 D6 0 O 9 B9 6 A8 5 D7 0 O 9 B10 6 A9 5 D8 0 H 6 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 1.52 B9 1.48 B10 1.258 B11 1.09 B12 1.08681 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 109.47122 A8 120. A9 120. A10 109.47122 A11 120.33718 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 120. D7 14.40667 D8 -165.59333 D9 -120. D10 180. 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(5,13) 1.0868 estimate D2E/DX2 ! ! R13 R(6,7) 1.3946 estimate D2E/DX2 ! ! R14 R(6,9) 1.52 estimate D2E/DX2 ! ! R15 R(6,12) 1.09 estimate D2E/DX2 ! ! R16 R(7,8) 1.0875 estimate D2E/DX2 ! ! R17 R(9,10) 1.48 estimate D2E/DX2 ! ! R18 R(9,11) 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(4,5,13) 120.3372 estimate D2E/DX2 ! ! A18 A(6,5,13) 120.266 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.2413 estimate D2E/DX2 ! ! A20 A(5,6,9) 109.4712 estimate D2E/DX2 ! ! A21 A(5,6,12) 109.4712 estimate D2E/DX2 ! ! A22 A(7,6,9) 103.8494 estimate D2E/DX2 ! ! A23 A(7,6,12) 103.8494 estimate D2E/DX2 ! ! A24 A(9,6,12) 109.4712 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(6,9,10) 120.0 estimate D2E/DX2 ! ! A29 A(6,9,11) 120.0 estimate D2E/DX2 ! ! A30 A(10,9,11) 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(3,4,5,13) 180.0 estimate D2E/DX2 ! ! D39 D(14,4,5,6) 180.0 estimate D2E/DX2 ! ! D40 D(14,4,5,13) 0.0 estimate D2E/DX2 ! ! D41 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D42 D(4,5,6,9) 120.0 estimate D2E/DX2 ! ! D43 D(4,5,6,12) -120.0 estimate D2E/DX2 ! ! D44 D(13,5,6,7) 180.0 estimate D2E/DX2 ! ! D45 D(13,5,6,9) -60.0 estimate D2E/DX2 ! ! D46 D(13,5,6,12) 60.0 estimate D2E/DX2 ! ! D47 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D48 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D49 D(9,6,7,2) -122.76 estimate D2E/DX2 ! ! D50 D(9,6,7,8) 57.24 estimate D2E/DX2 ! ! D51 D(12,6,7,2) 122.76 estimate D2E/DX2 ! ! D52 D(12,6,7,8) -57.24 estimate D2E/DX2 ! ! D53 D(5,6,9,10) 14.4067 estimate D2E/DX2 ! ! D54 D(5,6,9,11) -165.5933 estimate D2E/DX2 ! ! D55 D(7,6,9,10) 144.0014 estimate D2E/DX2 ! ! D56 D(7,6,9,11) -35.9986 estimate D2E/DX2 ! ! D57 D(12,6,9,10) -105.5933 estimate D2E/DX2 ! ! D58 D(12,6,9,11) 74.4067 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 7 0 -1.985962 -1.241075 4.017668 10 8 0 -1.599848 -2.044200 5.199321 11 8 0 -2.973290 -1.585571 3.318332 12 1 0 -1.760663 0.889981 3.913391 13 1 0 0.028236 0.000000 5.432089 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 N 4.650373 3.421285 3.859612 3.459707 2.382566 10 O 5.811300 4.499994 4.563440 3.819174 2.745207 11 O 4.729252 3.817842 4.598375 4.494559 3.540640 12 H 4.382537 3.098966 3.521450 3.123776 2.038118 13 H 5.432162 3.908692 3.405296 2.158181 1.086814 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 N 1.520000 2.295689 2.608384 0.000000 10 O 2.598153 3.607279 4.064777 1.480000 0.000000 11 O 2.409382 2.607277 2.390881 1.258000 2.373774 12 H 1.090000 1.964890 2.390374 2.145468 3.207631 13 H 2.159214 3.405967 4.296055 2.756420 2.623660 14 H 3.398614 3.870862 4.958349 4.339778 4.412014 15 H 3.868485 3.391362 4.296586 4.902350 5.525136 16 C 4.442244 3.147580 3.024847 4.780705 5.901352 17 H 4.203115 2.928400 2.465807 4.331154 5.551645 18 H 5.501996 4.170558 3.951042 5.855386 6.984313 19 H 4.533984 3.434169 3.516166 4.683200 5.583840 20 C 4.442244 3.147580 3.024847 5.399756 6.723576 21 H 4.533984 3.434169 3.516166 5.720629 6.996930 22 H 5.501996 4.170558 3.951042 6.373846 7.695712 23 H 4.203115 2.928400 2.465807 5.033875 6.454492 24 H 4.559248 3.419522 3.801642 5.439906 6.456586 11 12 13 14 15 11 O 0.000000 12 H 2.820092 0.000000 13 H 3.998895 2.509716 0.000000 14 H 5.447991 4.037899 2.489820 0.000000 15 H 5.601292 4.582476 4.299922 2.472689 0.000000 16 C 4.540931 5.101246 6.177314 5.660473 3.820364 17 H 3.842816 4.764487 6.141135 6.068536 4.546012 18 H 5.535619 6.101487 7.241699 6.577583 4.517592 19 H 4.535123 5.367911 6.036942 5.403166 3.693455 20 C 5.354591 4.637171 6.177314 5.660473 3.820364 21 H 5.861447 4.590706 6.036942 5.403166 3.693455 22 H 6.224419 5.716767 7.241699 6.577583 4.517592 23 H 4.814040 4.240409 6.141135 6.068536 4.546012 24 H 5.653003 5.160693 5.844146 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 -2.452413 -0.001533 -0.263379 2 6 0 -1.027336 0.493149 -0.050088 3 6 0 -0.643392 1.769328 -0.480813 4 6 0 0.659257 2.235872 -0.291981 5 6 0 1.607169 1.427831 0.335599 6 6 0 1.240393 0.152421 0.771111 7 6 0 -0.062144 -0.307621 0.579534 8 1 0 -0.329591 -1.303472 0.925227 9 7 0 2.100261 -0.888260 0.072534 10 8 0 3.327091 -0.474224 -0.644308 11 8 0 1.769109 -2.101492 0.103686 12 1 0 1.386644 0.080483 1.848857 13 1 0 2.622116 1.786744 0.484688 14 1 0 0.931338 3.230660 -0.635838 15 1 0 -1.375889 2.407108 -0.971484 16 6 0 -2.499974 -1.238143 -1.180687 17 1 0 -1.983161 -2.091443 -0.725534 18 1 0 -3.537242 -1.539887 -1.369510 19 1 0 -2.021982 -1.034802 -2.145124 20 6 0 -3.170923 -0.276233 1.071239 21 1 0 -3.171054 0.612571 1.711542 22 1 0 -4.212252 -0.572155 0.896047 23 1 0 -2.683789 -1.086984 1.626005 24 1 0 -3.000380 0.804296 -0.770852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5018321 0.6485041 0.5227538 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 696.1370467717 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= 5.10D-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) = -554.896889114 A.U. after 20 cycles NFock= 20 Conv=0.88D-08 -V/T= 2.0097 ********************************************************************** 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 -- -19.39319 -19.35398 -14.74180 -10.46330 -10.44470 Alpha occ. eigenvalues -- -10.43920 -10.43643 -10.41518 -10.41471 -10.35922 Alpha occ. eigenvalues -- -10.31990 -10.31756 -1.34022 -1.13373 -1.10682 Alpha occ. eigenvalues -- -1.02480 -0.99075 -0.92775 -0.89739 -0.83828 Alpha occ. eigenvalues -- -0.82615 -0.81491 -0.75925 -0.72330 -0.72215 Alpha occ. eigenvalues -- -0.69921 -0.69116 -0.65249 -0.64800 -0.62843 Alpha occ. eigenvalues -- -0.62245 -0.58873 -0.57892 -0.57406 -0.56515 Alpha occ. eigenvalues -- -0.53537 -0.52466 -0.49900 -0.49096 -0.48383 Alpha occ. eigenvalues -- -0.48207 -0.46789 -0.45386 -0.43757 Alpha virt. eigenvalues -- -0.33796 -0.28483 -0.22176 -0.14767 -0.11060 Alpha virt. eigenvalues -- -0.08318 -0.06017 -0.04944 -0.03076 -0.02394 Alpha virt. eigenvalues -- -0.00569 0.00715 0.01222 0.01875 0.03223 Alpha virt. eigenvalues -- 0.03852 0.05014 0.05508 0.06757 0.07092 Alpha virt. eigenvalues -- 0.07969 0.10611 0.11941 0.12831 0.14509 Alpha virt. eigenvalues -- 0.15704 0.26533 0.27969 0.30621 0.31843 Alpha virt. eigenvalues -- 0.34936 0.35076 0.35726 0.36360 0.36980 Alpha virt. eigenvalues -- 0.38558 0.39521 0.39697 0.41562 0.42440 Alpha virt. eigenvalues -- 0.45729 0.47385 0.48494 0.49294 0.51885 Alpha virt. eigenvalues -- 0.54172 0.56051 0.57537 0.59240 0.60167 Alpha virt. eigenvalues -- 0.62391 0.62930 0.63764 0.64332 0.66357 Alpha virt. eigenvalues -- 0.67224 0.67508 0.69792 0.70931 0.71293 Alpha virt. eigenvalues -- 0.73340 0.73942 0.76018 0.76673 0.77511 Alpha virt. eigenvalues -- 0.77955 0.78187 0.79418 0.82683 0.83515 Alpha virt. eigenvalues -- 0.84601 0.85871 0.87008 0.88195 0.90720 Alpha virt. eigenvalues -- 0.92041 0.96522 0.97834 1.01404 1.04800 Alpha virt. eigenvalues -- 1.12191 1.13942 1.15625 1.18187 1.20478 Alpha virt. eigenvalues -- 1.22411 1.25423 1.28210 1.29508 1.31163 Alpha virt. eigenvalues -- 1.33898 1.43329 1.45124 1.45776 1.47797 Alpha virt. eigenvalues -- 1.53009 1.54213 1.57994 1.59096 1.61474 Alpha virt. eigenvalues -- 1.62654 1.65892 1.66957 1.69691 1.69912 Alpha virt. eigenvalues -- 1.71001 1.72837 1.74224 1.74772 1.77164 Alpha virt. eigenvalues -- 1.80517 1.83138 1.84071 1.87127 1.90198 Alpha virt. eigenvalues -- 1.92401 1.92996 1.95057 1.96187 1.96846 Alpha virt. eigenvalues -- 2.01825 2.02367 2.05143 2.09603 2.11352 Alpha virt. eigenvalues -- 2.13237 2.14378 2.16840 2.24926 2.26041 Alpha virt. eigenvalues -- 2.28999 2.30293 2.33407 2.33929 2.37151 Alpha virt. eigenvalues -- 2.40164 2.46386 2.48463 2.49547 2.52868 Alpha virt. eigenvalues -- 2.55651 2.58974 2.62000 2.68619 2.72074 Alpha virt. eigenvalues -- 2.80146 2.87405 3.14068 3.36696 3.55496 Alpha virt. eigenvalues -- 3.68674 3.86848 3.93598 4.01084 4.06401 Alpha virt. eigenvalues -- 4.13896 4.15444 4.28360 4.38691 4.52595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024425 0.351077 -0.042839 0.006595 -0.000043 0.005986 2 C 0.351077 4.737468 0.492860 -0.031861 -0.024189 -0.012649 3 C -0.042839 0.492860 4.974479 0.444591 -0.018212 -0.044107 4 C 0.006595 -0.031861 0.444591 4.884284 0.539938 -0.016685 5 C -0.000043 -0.024189 -0.018212 0.539938 4.964700 0.326086 6 C 0.005986 -0.012649 -0.044107 -0.016685 0.326086 5.339231 7 C -0.053707 0.505447 -0.038577 -0.031058 -0.063065 0.291977 8 H -0.005391 -0.026183 0.004986 -0.000142 0.004552 -0.039764 9 N -0.000069 0.002422 -0.001139 0.000997 -0.031885 0.129329 10 O 0.000000 0.000094 0.000085 -0.000762 0.015373 -0.064349 11 O -0.000026 0.000444 0.000039 0.000013 0.005423 -0.082774 12 H -0.000165 -0.000138 0.000223 0.000527 -0.024164 0.344423 13 H 0.000003 0.000196 0.003618 -0.022417 0.358504 -0.037716 14 H -0.000090 0.003467 -0.032816 0.370213 -0.034793 0.004748 15 H -0.007017 -0.034538 0.358860 -0.038178 0.004214 -0.000094 16 C 0.358592 -0.042317 0.001004 -0.000280 0.000026 0.000130 17 H -0.032917 -0.011224 -0.000028 0.000022 -0.000010 0.000065 18 H -0.026286 0.004698 -0.000052 0.000003 0.000000 0.000000 19 H -0.033333 -0.000839 0.000640 -0.000044 0.000000 -0.000061 20 C 0.357641 -0.040487 0.001126 -0.000265 0.000007 -0.000137 21 H -0.033511 -0.000753 0.000641 -0.000046 0.000001 -0.000032 22 H -0.026199 0.004610 -0.000058 0.000003 0.000000 0.000004 23 H -0.033009 -0.011515 -0.000042 0.000025 -0.000013 0.000076 24 H 0.382244 -0.055146 -0.005654 0.000655 -0.000016 -0.000184 7 8 9 10 11 12 1 C -0.053707 -0.005391 -0.000069 0.000000 -0.000026 -0.000165 2 C 0.505447 -0.026183 0.002422 0.000094 0.000444 -0.000138 3 C -0.038577 0.004986 -0.001139 0.000085 0.000039 0.000223 4 C -0.031058 -0.000142 0.000997 -0.000762 0.000013 0.000527 5 C -0.063065 0.004552 -0.031885 0.015373 0.005423 -0.024164 6 C 0.291977 -0.039764 0.129329 -0.064349 -0.082774 0.344423 7 C 5.191300 0.352087 -0.048369 0.002727 0.002082 -0.036164 8 H 0.352087 0.438764 -0.006784 0.000101 0.013258 -0.002535 9 N -0.048369 -0.006784 6.191269 0.229650 0.242859 -0.015325 10 O 0.002727 0.000101 0.229650 8.130910 -0.057362 -0.000498 11 O 0.002082 0.013258 0.242859 -0.057362 8.096060 -0.001878 12 H -0.036164 -0.002535 -0.015325 -0.000498 -0.001878 0.423096 13 H 0.004508 -0.000097 -0.001644 0.007847 0.000081 -0.002163 14 H 0.000168 0.000008 -0.000040 -0.000021 0.000001 -0.000146 15 H 0.006002 -0.000080 0.000007 0.000000 0.000000 0.000023 16 C -0.005572 0.001832 0.000018 0.000000 0.000000 -0.000010 17 H 0.005083 0.002510 -0.000003 0.000000 0.000126 0.000003 18 H 0.000007 -0.000126 0.000000 0.000000 0.000000 0.000000 19 H -0.000129 -0.000007 0.000002 0.000000 -0.000002 0.000001 20 C -0.006131 0.001648 0.000000 0.000000 0.000002 0.000051 21 H -0.000104 0.000000 0.000000 0.000000 0.000000 -0.000004 22 H 0.000024 -0.000113 0.000000 0.000000 0.000000 -0.000001 23 H 0.005563 0.002605 0.000004 0.000000 -0.000006 0.000010 24 H 0.006820 0.000151 0.000001 0.000000 0.000000 0.000004 13 14 15 16 17 18 1 C 0.000003 -0.000090 -0.007017 0.358592 -0.032917 -0.026286 2 C 0.000196 0.003467 -0.034538 -0.042317 -0.011224 0.004698 3 C 0.003618 -0.032816 0.358860 0.001004 -0.000028 -0.000052 4 C -0.022417 0.370213 -0.038178 -0.000280 0.000022 0.000003 5 C 0.358504 -0.034793 0.004214 0.000026 -0.000010 0.000000 6 C -0.037716 0.004748 -0.000094 0.000130 0.000065 0.000000 7 C 0.004508 0.000168 0.006002 -0.005572 0.005083 0.000007 8 H -0.000097 0.000008 -0.000080 0.001832 0.002510 -0.000126 9 N -0.001644 -0.000040 0.000007 0.000018 -0.000003 0.000000 10 O 0.007847 -0.000021 0.000000 0.000000 0.000000 0.000000 11 O 0.000081 0.000001 0.000000 0.000000 0.000126 0.000000 12 H -0.002163 -0.000146 0.000023 -0.000010 0.000003 0.000000 13 H 0.426903 -0.003830 -0.000090 0.000000 0.000000 0.000000 14 H -0.003830 0.463350 -0.003854 0.000002 0.000000 0.000000 15 H -0.000090 -0.003854 0.464561 0.000211 0.000007 -0.000018 16 C 0.000000 0.000002 0.000211 5.106926 0.374213 0.378573 17 H 0.000000 0.000000 0.000007 0.374213 0.549931 -0.024657 18 H 0.000000 0.000000 -0.000018 0.378573 -0.024657 0.498194 19 H 0.000000 0.000000 0.000035 0.373620 -0.029651 -0.023724 20 C 0.000000 0.000002 0.000254 -0.051201 -0.004927 -0.003573 21 H 0.000000 0.000000 0.000031 0.004787 -0.000026 0.000001 22 H 0.000000 0.000000 -0.000018 -0.003426 -0.000234 0.003113 23 H 0.000000 0.000000 0.000006 -0.004868 0.003731 -0.000233 24 H 0.000000 -0.000005 0.006227 -0.040028 0.005020 -0.003621 19 20 21 22 23 24 1 C -0.033333 0.357641 -0.033511 -0.026199 -0.033009 0.382244 2 C -0.000839 -0.040487 -0.000753 0.004610 -0.011515 -0.055146 3 C 0.000640 0.001126 0.000641 -0.000058 -0.000042 -0.005654 4 C -0.000044 -0.000265 -0.000046 0.000003 0.000025 0.000655 5 C 0.000000 0.000007 0.000001 0.000000 -0.000013 -0.000016 6 C -0.000061 -0.000137 -0.000032 0.000004 0.000076 -0.000184 7 C -0.000129 -0.006131 -0.000104 0.000024 0.005563 0.006820 8 H -0.000007 0.001648 0.000000 -0.000113 0.002605 0.000151 9 N 0.000002 0.000000 0.000000 0.000000 0.000004 0.000001 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O -0.000002 0.000002 0.000000 0.000000 -0.000006 0.000000 12 H 0.000001 0.000051 -0.000004 -0.000001 0.000010 0.000004 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000005 15 H 0.000035 0.000254 0.000031 -0.000018 0.000006 0.006227 16 C 0.373620 -0.051201 0.004787 -0.003426 -0.004868 -0.040028 17 H -0.029651 -0.004927 -0.000026 -0.000234 0.003731 0.005020 18 H -0.023724 -0.003573 0.000001 0.003113 -0.000233 -0.003621 19 H 0.541272 0.004759 -0.000167 -0.000001 -0.000025 -0.003076 20 C 0.004759 5.107958 0.372614 0.379198 0.373149 -0.039698 21 H -0.000167 0.372614 0.547160 -0.023705 -0.030575 -0.003160 22 H -0.000001 0.379198 -0.023705 0.495495 -0.024611 -0.003605 23 H -0.000025 0.373149 -0.030575 -0.024611 0.556527 0.005063 24 H -0.003076 -0.039698 -0.003160 -0.003605 0.005063 0.577684 Mulliken charges: 1 1 C -0.191961 2 C 0.189056 3 C -0.099629 4 C -0.106125 5 C -0.022434 6 C -0.143502 7 C -0.090919 8 H 0.258722 9 N 0.308701 10 O -0.263796 11 O -0.218339 12 H 0.314830 13 H 0.266299 14 H 0.233636 15 H 0.243451 16 C -0.452232 17 H 0.162966 18 H 0.197701 19 H 0.170728 20 C -0.451988 21 H 0.166848 22 H 0.199524 23 H 0.158139 24 H 0.170325 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021636 2 C 0.189056 3 C 0.143822 4 C 0.127511 5 C 0.243865 6 C 0.171327 7 C 0.167803 9 N 0.308701 10 O -0.263796 11 O -0.218339 16 C 0.079164 20 C 0.072524 Electronic spatial extent (au): = 2218.2617 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2624 Y= 5.0003 Z= 2.1173 Tot= 5.8825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7369 YY= -55.0838 ZZ= -62.7078 XY= 6.6294 XZ= 7.3842 YZ= -3.4985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4393 YY= 3.0923 ZZ= -4.5316 XY= 6.6294 XZ= 7.3842 YZ= -3.4985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.2100 YYY= 28.5419 ZZZ= 4.4664 XYY= 5.3484 XXY= 10.4065 XXZ= 10.2315 XZZ= 7.5980 YZZ= -2.7705 YYZ= -7.9983 XYZ= 0.8775 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1715.8921 YYYY= -619.3063 ZZZZ= -262.4700 XXXY= 44.8448 XXXZ= 35.9522 YYYX= 8.9182 YYYZ= -31.0109 ZZZX= 9.2257 ZZZY= -2.5670 XXYY= -389.3365 XXZZ= -331.6790 YYZZ= -157.1730 XXYZ= -0.7188 YYXZ= 7.4519 ZZXY= -6.0598 N-N= 6.961370467717D+02 E-N=-2.667249873294D+03 KE= 5.495405909484D+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 0.001438348 0.000266083 -0.006508325 2 6 -0.030998024 0.004934098 -0.013576444 3 6 0.001143554 -0.000665661 0.001046670 4 6 -0.008856091 0.004383625 0.030747451 5 6 0.080295957 -0.000902680 0.021376659 6 6 -0.042795010 -0.013646951 0.021283815 7 6 0.033763485 0.004805522 -0.088072802 8 1 0.001332233 -0.003002608 0.002800976 9 7 -0.054655035 -0.115467094 0.082912633 10 8 -0.023708829 0.087184920 -0.110332761 11 8 0.060376404 0.028796942 0.039087566 12 1 -0.011775604 0.007291947 0.012682306 13 1 -0.002137599 -0.002696797 -0.001708096 14 1 -0.001752034 0.000478196 0.000254310 15 1 -0.000146333 -0.001674868 0.000263998 16 6 -0.000587698 -0.003276121 0.002936442 17 1 -0.000456389 -0.000030978 -0.000771950 18 1 0.000570736 0.001134204 0.002289200 19 1 -0.000253383 -0.000544920 -0.001167350 20 6 -0.000032279 0.003110371 0.002903708 21 1 -0.000128736 0.000731619 -0.001222118 22 1 0.000395091 -0.001010625 0.002317380 23 1 -0.000708307 -0.000203362 -0.000846787 24 1 -0.000324458 0.000005136 0.001303520 ------------------------------------------------------------------- Cartesian Forces: Max 0.115467094 RMS 0.031300570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141590059 RMS 0.018215276 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 --- 0.01414 0.02075 0.02107 0.02115 0.02135 Eigenvalues --- 0.02140 0.02147 0.02148 0.03598 0.04814 Eigenvalues --- 0.05338 0.05394 0.05394 0.05454 0.05454 Eigenvalues --- 0.05663 0.06599 0.07729 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16988 0.17825 Eigenvalues --- 0.18433 0.19280 0.22000 0.23470 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 0.35145 0.35183 0.41181 Eigenvalues --- 0.41778 0.45498 0.45869 0.46300 0.46443 Eigenvalues --- 0.80350 RFO step: Lambda=-8.65328890D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.04540147 RMS(Int)= 0.00351893 Iteration 2 RMS(Cart)= 0.00355180 RMS(Int)= 0.00016645 Iteration 3 RMS(Cart)= 0.00002064 RMS(Int)= 0.00016578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87899 -0.00123 0.00000 -0.00223 -0.00223 2.87677 R2 2.91099 0.00132 0.00000 0.00248 0.00248 2.91347 R3 2.91099 0.00119 0.00000 0.00224 0.00224 2.91323 R4 2.07625 -0.00069 0.00000 -0.00114 -0.00114 2.07512 R5 2.64668 0.02140 0.00000 0.02490 0.02483 2.67151 R6 2.65185 -0.02173 0.00000 -0.02794 -0.02795 2.62391 R7 2.63900 0.02109 0.00000 0.02399 0.02393 2.66293 R8 2.05631 -0.00026 0.00000 -0.00041 -0.00041 2.05589 R9 2.63569 -0.02343 0.00000 -0.02989 -0.02989 2.60580 R10 2.05439 -0.00141 0.00000 -0.00224 -0.00224 2.05215 R11 2.63944 0.06410 0.00000 0.08423 0.08430 2.72374 R12 2.05378 -0.00172 0.00000 -0.00274 -0.00274 2.05104 R13 2.63544 0.07523 0.00000 0.09798 0.09805 2.73348 R14 2.87238 0.01183 0.00000 0.02117 0.02117 2.89355 R15 2.05980 0.01520 0.00000 0.02441 0.02441 2.08421 R16 2.05516 -0.00252 0.00000 -0.00402 -0.00402 2.05114 R17 2.79679 -0.14159 0.00000 -0.22865 -0.22865 2.56814 R18 2.37728 -0.07700 0.00000 -0.06039 -0.06039 2.31689 R19 2.07214 0.00025 0.00000 0.00041 0.00041 2.07256 R20 2.07236 -0.00226 0.00000 -0.00369 -0.00369 2.06867 R21 2.07006 -0.00007 0.00000 -0.00011 -0.00011 2.06995 R22 2.07006 0.00013 0.00000 0.00021 0.00021 2.07027 R23 2.07236 -0.00230 0.00000 -0.00375 -0.00375 2.06860 R24 2.07214 0.00046 0.00000 0.00076 0.00076 2.07290 A1 1.95294 -0.00155 0.00000 -0.00489 -0.00488 1.94806 A2 1.95294 -0.00136 0.00000 -0.00437 -0.00436 1.94857 A3 1.86820 0.00044 0.00000 -0.00016 -0.00016 1.86804 A4 1.93732 0.00253 0.00000 0.00653 0.00651 1.94383 A5 1.87374 0.00003 0.00000 0.00168 0.00167 1.87541 A6 1.87374 -0.00005 0.00000 0.00149 0.00148 1.87522 A7 2.10509 0.00339 0.00000 0.00910 0.00912 2.11421 A8 2.11870 0.00077 0.00000 0.00367 0.00369 2.12239 A9 2.05939 -0.00416 0.00000 -0.01277 -0.01282 2.04658 A10 2.11594 0.01842 0.00000 0.03197 0.03187 2.14781 A11 2.08082 -0.00905 0.00000 -0.01553 -0.01548 2.06534 A12 2.08642 -0.00937 0.00000 -0.01644 -0.01639 2.07004 A13 2.09584 0.00086 0.00000 -0.00370 -0.00374 2.09210 A14 2.09023 0.00068 0.00000 0.00498 0.00500 2.09523 A15 2.09712 -0.00154 0.00000 -0.00128 -0.00126 2.09586 A16 2.08387 -0.00090 0.00000 0.00217 0.00226 2.08613 A17 2.10028 0.00263 0.00000 0.00510 0.00505 2.10533 A18 2.09904 -0.00174 0.00000 -0.00727 -0.00732 2.09172 A19 2.09861 -0.01502 0.00000 -0.02488 -0.02488 2.07373 A20 1.91063 -0.00221 0.00000 -0.00661 -0.00672 1.90391 A21 1.91063 0.00322 0.00000 -0.00303 -0.00343 1.90720 A22 1.81251 0.02017 0.00000 0.05528 0.05548 1.86799 A23 1.81251 0.00571 0.00000 0.02062 0.02109 1.83360 A24 1.91063 -0.01204 0.00000 -0.04331 -0.04387 1.86677 A25 2.11273 0.00080 0.00000 0.00720 0.00729 2.12001 A26 2.08978 0.00146 0.00000 0.00166 0.00162 2.09140 A27 2.08068 -0.00226 0.00000 -0.00886 -0.00891 2.07178 A28 2.09440 -0.02514 0.00000 -0.05214 -0.05215 2.04225 A29 2.09440 0.00273 0.00000 0.00566 0.00565 2.10004 A30 2.09440 0.02241 0.00000 0.04648 0.04647 2.14087 A31 1.94225 0.00084 0.00000 0.00274 0.00273 1.94498 A32 1.93117 -0.00260 0.00000 -0.00824 -0.00824 1.92293 A33 1.94099 0.00196 0.00000 0.00608 0.00607 1.94706 A34 1.87879 0.00034 0.00000 -0.00003 -0.00003 1.87876 A35 1.87994 -0.00049 0.00000 0.00029 0.00026 1.88020 A36 1.88831 -0.00007 0.00000 -0.00089 -0.00088 1.88743 A37 1.94099 0.00207 0.00000 0.00649 0.00649 1.94747 A38 1.93117 -0.00233 0.00000 -0.00756 -0.00755 1.92361 A39 1.94225 0.00057 0.00000 0.00193 0.00191 1.94416 A40 1.88831 -0.00021 0.00000 -0.00122 -0.00120 1.88711 A41 1.87994 -0.00034 0.00000 0.00082 0.00079 1.88073 A42 1.87879 0.00022 0.00000 -0.00055 -0.00055 1.87824 D1 2.04819 -0.00091 0.00000 -0.00253 -0.00254 2.04565 D2 -1.09340 -0.00016 0.00000 0.00128 0.00127 -1.09213 D3 -2.04819 0.00019 0.00000 -0.00106 -0.00105 -2.04924 D4 1.09340 0.00093 0.00000 0.00275 0.00276 1.09616 D5 0.00000 -0.00035 0.00000 -0.00177 -0.00176 -0.00176 D6 3.14159 0.00039 0.00000 0.00204 0.00204 -3.13955 D7 1.11360 0.00045 0.00000 0.00264 0.00265 1.11625 D8 -3.08158 -0.00029 0.00000 -0.00106 -0.00106 -3.08264 D9 -0.98242 -0.00082 0.00000 -0.00367 -0.00369 -0.98610 D10 -1.08179 0.00148 0.00000 0.00711 0.00712 -1.07467 D11 1.00621 0.00074 0.00000 0.00340 0.00341 1.00963 D12 3.10537 0.00021 0.00000 0.00079 0.00079 3.10616 D13 -3.12473 0.00014 0.00000 0.00075 0.00075 -3.12398 D14 -1.03672 -0.00060 0.00000 -0.00296 -0.00296 -1.03968 D15 1.06244 -0.00113 0.00000 -0.00557 -0.00558 1.05686 D16 0.98242 0.00087 0.00000 0.00381 0.00382 0.98624 D17 3.08158 0.00041 0.00000 0.00152 0.00152 3.08310 D18 -1.11360 -0.00048 0.00000 -0.00291 -0.00291 -1.11651 D19 -3.10537 -0.00026 0.00000 -0.00095 -0.00094 -3.10632 D20 -1.00621 -0.00072 0.00000 -0.00323 -0.00324 -1.00946 D21 1.08179 -0.00162 0.00000 -0.00767 -0.00768 1.07412 D22 -1.06244 0.00112 0.00000 0.00553 0.00555 -1.05689 D23 1.03672 0.00066 0.00000 0.00324 0.00324 1.03997 D24 3.12473 -0.00023 0.00000 -0.00119 -0.00119 3.12354 D25 3.14159 -0.00073 0.00000 -0.00237 -0.00240 3.13920 D26 0.00000 -0.00042 0.00000 -0.00301 -0.00303 -0.00303 D27 0.00000 -0.00145 0.00000 -0.00605 -0.00604 -0.00604 D28 3.14159 -0.00115 0.00000 -0.00670 -0.00668 3.13492 D29 3.14159 -0.00015 0.00000 0.00073 0.00072 -3.14087 D30 0.00000 0.00042 0.00000 0.00065 0.00061 0.00061 D31 0.00000 0.00058 0.00000 0.00444 0.00438 0.00438 D32 3.14159 0.00115 0.00000 0.00436 0.00427 -3.13732 D33 0.00000 0.00076 0.00000 0.00497 0.00500 0.00500 D34 3.14159 0.00129 0.00000 0.00354 0.00354 -3.13805 D35 3.14159 0.00045 0.00000 0.00561 0.00563 -3.13596 D36 0.00000 0.00099 0.00000 0.00419 0.00417 0.00417 D37 0.00000 0.00084 0.00000 -0.00209 -0.00212 -0.00212 D38 3.14159 0.00166 0.00000 0.00149 0.00144 -3.14015 D39 3.14159 0.00030 0.00000 -0.00066 -0.00066 3.14093 D40 0.00000 0.00113 0.00000 0.00292 0.00290 0.00290 D41 0.00000 -0.00170 0.00000 0.00052 0.00061 0.00061 D42 2.09440 0.01294 0.00000 0.05228 0.05222 2.14661 D43 -2.09440 -0.00119 0.00000 -0.00667 -0.00690 -2.10129 D44 3.14159 -0.00252 0.00000 -0.00306 -0.00292 3.13867 D45 -1.04720 0.01211 0.00000 0.04870 0.04869 -0.99851 D46 1.04720 -0.00201 0.00000 -0.01024 -0.01043 1.03677 D47 0.00000 0.00099 0.00000 -0.00176 -0.00184 -0.00184 D48 3.14159 0.00042 0.00000 -0.00167 -0.00173 3.13986 D49 -2.14257 -0.00320 0.00000 -0.02339 -0.02299 -2.16556 D50 0.99903 -0.00377 0.00000 -0.02330 -0.02288 0.97614 D51 2.14257 0.00012 0.00000 -0.00487 -0.00538 2.13719 D52 -0.99903 -0.00045 0.00000 -0.00479 -0.00527 -1.00430 D53 0.25144 0.00002 0.00000 -0.01614 -0.01606 0.23538 D54 -2.89015 -0.00097 0.00000 -0.02394 -0.02386 -2.91401 D55 2.51330 -0.00636 0.00000 -0.01402 -0.01343 2.49987 D56 -0.62829 -0.00735 0.00000 -0.02182 -0.02122 -0.64952 D57 -1.84295 0.00481 0.00000 0.01814 0.01747 -1.82548 D58 1.29864 0.00381 0.00000 0.01034 0.00967 1.30831 Item Value Threshold Converged? Maximum Force 0.141590 0.000450 NO RMS Force 0.018215 0.000300 NO Maximum Displacement 0.269589 0.001800 NO RMS Displacement 0.045309 0.001200 NO Predicted change in Energy=-4.358077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004385 0.007030 -0.023434 2 6 0 -0.010342 -0.004519 1.498771 3 6 0 1.192570 -0.004660 2.241439 4 6 0 1.226258 -0.012303 3.650180 5 6 0 0.047289 -0.026083 4.365230 6 6 0 -1.210438 -0.029878 3.661261 7 6 0 -1.199871 -0.019821 2.214838 8 1 0 -2.148034 -0.024343 1.686544 9 7 0 -2.023430 -1.252699 4.095236 10 8 0 -1.597069 -1.916299 5.201916 11 8 0 -3.015951 -1.593030 3.460993 12 1 0 -1.791823 0.861854 3.949758 13 1 0 0.058868 -0.030746 5.450522 14 1 0 2.178977 -0.008718 4.171337 15 1 0 2.134987 0.000818 1.697919 16 6 0 -0.639630 -1.266276 -0.607308 17 1 0 -1.703514 -1.331994 -0.349056 18 1 0 -0.562930 -1.261492 -1.699299 19 1 0 -0.149439 -2.172303 -0.234935 20 6 0 -0.655557 1.280360 -0.588835 21 1 0 -0.177054 2.187380 -0.203409 22 1 0 -0.579420 1.292913 -1.680769 23 1 0 -1.720392 1.327930 -0.329751 24 1 0 1.057378 0.016012 -0.334818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522320 0.000000 3 C 2.557649 1.413702 0.000000 4 C 3.871535 2.481492 1.409164 0.000000 5 C 4.388999 2.867120 2.413010 1.378932 0.000000 6 C 3.879966 2.473305 2.791233 2.436785 1.441342 7 C 2.541814 1.388512 2.392637 2.818929 2.485887 8 H 2.749167 2.146015 3.386434 3.904082 3.463352 9 N 4.760503 3.514556 3.916225 3.506726 2.421851 10 O 5.793801 4.459360 4.494539 3.742227 2.641377 11 O 4.880968 3.925222 4.660674 4.531095 3.557585 12 H 4.443348 3.151447 3.546238 3.156376 2.084079 13 H 5.474357 3.952444 3.403553 2.145780 1.085363 14 H 4.724955 3.454815 2.167376 1.085952 2.140558 15 H 2.739081 2.154560 1.087931 2.153435 3.387293 16 C 1.541743 2.534483 3.614415 4.814581 5.170694 17 H 2.194523 2.836104 4.106066 5.130208 5.195691 18 H 2.177043 3.480371 4.493420 5.777421 6.219093 19 H 2.194968 2.779275 3.554165 4.653199 5.080008 20 C 1.541613 2.534820 3.616255 4.814711 5.171416 21 H 2.195276 2.780221 3.557835 4.653819 5.081557 22 H 2.177403 3.480898 4.495260 5.777809 6.219858 23 H 2.193960 2.836050 4.107574 5.130187 5.196239 24 H 1.098106 2.121909 2.579884 3.988675 4.807547 6 7 8 9 10 6 C 0.000000 7 C 1.446496 0.000000 8 H 2.186006 1.085417 0.000000 9 N 1.531202 2.394605 2.706692 0.000000 10 O 2.466107 3.560482 4.030000 1.359003 0.000000 11 O 2.396545 2.706665 2.522444 1.226045 2.269040 12 H 1.102916 2.034135 2.456495 2.132168 3.053516 13 H 2.193762 3.471914 4.363254 2.768742 2.521754 14 H 3.427647 3.904436 4.989736 4.383321 4.354248 15 H 3.879114 3.374746 4.283110 4.960934 5.466404 16 C 4.480534 3.135607 3.013211 4.901939 5.923370 17 H 4.245147 2.923869 2.459922 4.456496 5.582655 18 H 5.538208 4.155467 3.937896 5.975765 7.008922 19 H 4.571220 3.426073 3.507163 4.807067 5.632097 20 C 4.481956 3.138046 3.017795 5.497998 6.681158 21 H 4.573816 3.430133 3.514030 5.807030 6.933554 22 H 5.539427 4.157402 3.941385 6.475148 7.661985 23 H 4.246395 2.926142 2.465150 5.131470 6.414014 24 H 4.594970 3.405467 3.789750 5.543138 6.437029 11 12 13 14 15 11 O 0.000000 12 H 2.786366 0.000000 13 H 3.981641 2.544422 0.000000 14 H 5.477399 4.071148 2.476219 0.000000 15 H 5.672825 4.607820 4.288740 2.473827 0.000000 16 C 4.722789 5.159781 6.221876 5.688712 3.823363 17 H 4.038205 4.827066 6.199543 6.103994 4.549790 18 H 5.723271 6.158784 7.281573 6.599383 4.518105 19 H 4.712995 5.423577 6.078986 5.433033 3.698240 20 C 5.498084 4.697347 6.221192 5.688193 3.828003 21 H 5.981528 4.649010 6.078049 5.432507 3.706971 22 H 6.379895 5.775688 7.281126 6.599253 4.522505 23 H 4.957844 4.305407 6.198655 6.103400 4.553748 24 H 5.795619 5.214498 5.871062 4.643708 2.300759 16 17 18 19 20 16 C 0.000000 17 H 1.096750 0.000000 18 H 1.094691 1.768914 0.000000 19 H 1.095370 1.770393 1.773391 0.000000 20 C 2.546753 2.824908 2.775378 3.507461 0.000000 21 H 3.507827 3.838918 3.779061 4.359884 1.095538 22 H 2.775859 3.150744 2.554525 3.779291 1.094658 23 H 2.824002 2.660048 3.149680 3.837774 1.096932 24 H 2.144377 3.072434 2.473706 2.501021 2.144119 21 22 23 24 21 H 0.000000 22 H 1.773292 0.000000 23 H 1.771019 1.768698 0.000000 24 H 2.501185 2.474100 3.071996 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 -2.491319 -0.003021 -0.243808 2 6 0 -1.059509 0.472588 -0.040890 3 6 0 -0.653893 1.764494 -0.447103 4 6 0 0.659013 2.247118 -0.276528 5 6 0 1.616114 1.442898 0.305402 6 6 0 1.260945 0.114173 0.736459 7 6 0 -0.098523 -0.341085 0.544266 8 1 0 -0.363597 -1.342594 0.868065 9 7 0 2.175425 -0.898706 0.041922 10 8 0 3.278396 -0.407999 -0.582219 11 8 0 1.907585 -2.094833 0.068944 12 1 0 1.443438 0.022069 1.820266 13 1 0 2.630724 1.802589 0.443971 14 1 0 0.916545 3.249960 -0.604059 15 1 0 -1.391269 2.414431 -0.913420 16 6 0 -2.557717 -1.215882 -1.193298 17 1 0 -2.042802 -2.086137 -0.768587 18 1 0 -3.599900 -1.500523 -1.369885 19 1 0 -2.095785 -0.994782 -2.161580 20 6 0 -3.186887 -0.302040 1.099078 21 1 0 -3.172895 0.569320 1.762960 22 1 0 -4.230866 -0.584343 0.929701 23 1 0 -2.699894 -1.131852 1.625870 24 1 0 -3.038871 0.819982 -0.722022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5149000 0.6355477 0.5134009 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 695.3697482441 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= 5.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007111 -0.002556 -0.003583 Ang= -0.96 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) = -554.946806200 A.U. after 16 cycles NFock= 16 Conv=0.46D-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 0.001833474 0.000264413 -0.004649904 2 6 -0.015290918 0.003957450 -0.004717004 3 6 -0.000190495 -0.000604628 0.001744827 4 6 -0.004987298 0.003507174 0.012835943 5 6 0.037856150 0.000561115 0.006724199 6 6 -0.018582727 -0.002940658 0.003915920 7 6 0.020332861 0.000579304 -0.035590923 8 1 -0.001376683 -0.002782737 0.002794345 9 7 -0.014984219 -0.080924534 0.085826692 10 8 -0.025057595 0.062044862 -0.089398069 11 8 0.028435591 0.019021613 0.010651224 12 1 -0.004469918 0.000322809 0.006761528 13 1 -0.002601559 -0.001954915 -0.001042866 14 1 -0.000330352 0.000384023 -0.000796379 15 1 0.000333851 -0.001279800 -0.000019994 16 6 -0.000644911 -0.001856624 0.002580528 17 1 -0.000183549 0.000171146 -0.000693453 18 1 0.000287024 0.000616095 0.000876280 19 1 0.000092849 -0.000084566 -0.000755551 20 6 -0.000382434 0.001749936 0.002736316 21 1 0.000116429 0.000155138 -0.000796017 22 1 0.000198951 -0.000593366 0.000869914 23 1 -0.000314217 -0.000281519 -0.000741003 24 1 -0.000090305 -0.000031729 0.000883445 ------------------------------------------------------------------- Cartesian Forces: Max 0.089398069 RMS 0.021097616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110959010 RMS 0.011566728 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= -4.99D-02 DEPred=-4.36D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4285D-01 Trust test= 1.15D+00 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00231 0.00231 0.00455 Eigenvalues --- 0.01407 0.02076 0.02107 0.02115 0.02135 Eigenvalues --- 0.02142 0.02147 0.02148 0.03610 0.04774 Eigenvalues --- 0.05267 0.05347 0.05348 0.05494 0.05495 Eigenvalues --- 0.05706 0.06978 0.07428 0.15258 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16867 0.17023 Eigenvalues --- 0.18370 0.18764 0.19943 0.22048 0.23578 Eigenvalues --- 0.25000 0.25499 0.26058 0.28481 0.28485 Eigenvalues --- 0.30034 0.30396 0.33826 0.34056 0.34060 Eigenvalues --- 0.34069 0.34069 0.34193 0.34193 0.34971 Eigenvalues --- 0.35029 0.35120 0.35147 0.35184 0.41762 Eigenvalues --- 0.41928 0.45580 0.45966 0.46391 0.53802 Eigenvalues --- 0.82933 RFO step: Lambda=-1.88753630D-02 EMin= 2.30184533D-03 Quartic linear search produced a step of 1.16191. Iteration 1 RMS(Cart)= 0.03444341 RMS(Int)= 0.02507326 Iteration 2 RMS(Cart)= 0.01745058 RMS(Int)= 0.00708438 Iteration 3 RMS(Cart)= 0.00677797 RMS(Int)= 0.00020492 Iteration 4 RMS(Cart)= 0.00000408 RMS(Int)= 0.00020490 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87677 -0.00030 -0.00259 0.00247 -0.00012 2.87665 R2 2.91347 0.00038 0.00289 -0.00239 0.00050 2.91397 R3 2.91323 0.00025 0.00260 -0.00281 -0.00021 2.91301 R4 2.07512 -0.00034 -0.00132 0.00017 -0.00115 2.07397 R5 2.67151 0.00829 0.02885 -0.00992 0.01875 2.69026 R6 2.62391 -0.01079 -0.03247 0.00045 -0.03202 2.59189 R7 2.66293 0.00710 0.02780 -0.01387 0.01375 2.67669 R8 2.05589 0.00029 -0.00048 0.00249 0.00201 2.05790 R9 2.60580 -0.01072 -0.03473 0.00521 -0.02952 2.57629 R10 2.05215 -0.00067 -0.00260 0.00041 -0.00220 2.04996 R11 2.72374 0.02770 0.09795 -0.02188 0.07625 2.79999 R12 2.05104 -0.00106 -0.00318 -0.00090 -0.00408 2.04696 R13 2.73348 0.02854 0.11392 -0.04298 0.07111 2.80459 R14 2.89355 0.00805 0.02460 0.01094 0.03554 2.92909 R15 2.08421 0.00439 0.02836 -0.02118 0.00718 2.09139 R16 2.05114 -0.00015 -0.00467 0.00683 0.00216 2.05330 R17 2.56814 -0.11096 -0.26567 -0.21198 -0.47765 2.09049 R18 2.31689 -0.03381 -0.07016 0.00599 -0.06417 2.25272 R19 2.07256 0.00001 0.00048 -0.00076 -0.00028 2.07228 R20 2.06867 -0.00085 -0.00429 0.00205 -0.00224 2.06643 R21 2.06995 -0.00015 -0.00013 -0.00066 -0.00078 2.06916 R22 2.07027 -0.00010 0.00024 -0.00099 -0.00075 2.06952 R23 2.06860 -0.00086 -0.00436 0.00212 -0.00224 2.06636 R24 2.07290 0.00012 0.00088 -0.00077 0.00011 2.07301 A1 1.94806 -0.00080 -0.00567 0.00285 -0.00281 1.94525 A2 1.94857 -0.00082 -0.00507 0.00148 -0.00358 1.94500 A3 1.86804 0.00018 -0.00019 0.00168 0.00149 1.86953 A4 1.94383 0.00131 0.00757 -0.00219 0.00535 1.94919 A5 1.87541 0.00006 0.00194 -0.00262 -0.00070 1.87471 A6 1.87522 0.00009 0.00171 -0.00138 0.00031 1.87553 A7 2.11421 0.00047 0.01060 -0.01313 -0.00246 2.11175 A8 2.12239 0.00168 0.00428 0.00819 0.01255 2.13494 A9 2.04658 -0.00216 -0.01489 0.00496 -0.01009 2.03649 A10 2.14781 0.00752 0.03703 -0.01731 0.01940 2.16721 A11 2.06534 -0.00360 -0.01799 0.00936 -0.00847 2.05687 A12 2.07004 -0.00392 -0.01904 0.00795 -0.01093 2.05911 A13 2.09210 0.00008 -0.00434 0.00350 -0.00098 2.09112 A14 2.09523 -0.00060 0.00581 -0.01656 -0.01068 2.08455 A15 2.09586 0.00052 -0.00147 0.01306 0.01166 2.10751 A16 2.08613 0.00038 0.00263 0.00593 0.00877 2.09490 A17 2.10533 0.00248 0.00587 0.01278 0.01853 2.12387 A18 2.09172 -0.00285 -0.00851 -0.01872 -0.02735 2.06437 A19 2.07373 -0.00800 -0.02891 -0.00734 -0.03609 2.03763 A20 1.90391 0.00341 -0.00781 0.05136 0.04356 1.94747 A21 1.90720 0.00076 -0.00399 0.01690 0.01282 1.92002 A22 1.86799 0.00709 0.06446 -0.06302 0.00185 1.86984 A23 1.83360 0.00441 0.02450 -0.00707 0.01790 1.85151 A24 1.86677 -0.00810 -0.05097 0.00781 -0.04385 1.82292 A25 2.12001 0.00217 0.00847 0.01030 0.01897 2.13898 A26 2.09140 0.00213 0.00188 0.01967 0.02145 2.11284 A27 2.07178 -0.00431 -0.01035 -0.02997 -0.04042 2.03136 A28 2.04225 -0.01237 -0.06059 0.01394 -0.04695 1.99529 A29 2.10004 -0.00751 0.00656 -0.07176 -0.06550 2.03455 A30 2.14087 0.01988 0.05400 0.05818 0.11187 2.25274 A31 1.94498 0.00048 0.00317 -0.00080 0.00236 1.94734 A32 1.92293 -0.00141 -0.00957 0.00347 -0.00609 1.91684 A33 1.94706 0.00083 0.00706 -0.00536 0.00168 1.94875 A34 1.87876 0.00010 -0.00004 0.00034 0.00030 1.87906 A35 1.88020 -0.00001 0.00030 0.00124 0.00151 1.88171 A36 1.88743 0.00001 -0.00102 0.00130 0.00029 1.88772 A37 1.94747 0.00091 0.00754 -0.00545 0.00207 1.94955 A38 1.92361 -0.00132 -0.00877 0.00275 -0.00602 1.91760 A39 1.94416 0.00035 0.00222 -0.00026 0.00194 1.94611 A40 1.88711 -0.00005 -0.00140 0.00152 0.00014 1.88725 A41 1.88073 0.00006 0.00092 0.00071 0.00160 1.88233 A42 1.87824 0.00004 -0.00064 0.00095 0.00030 1.87854 D1 2.04565 -0.00040 -0.00295 0.00065 -0.00230 2.04335 D2 -1.09213 -0.00011 0.00147 -0.00544 -0.00399 -1.09612 D3 -2.04924 0.00009 -0.00122 0.00108 -0.00012 -2.04936 D4 1.09616 0.00037 0.00321 -0.00502 -0.00181 1.09435 D5 -0.00176 -0.00014 -0.00205 0.00123 -0.00081 -0.00258 D6 -3.13955 0.00015 0.00237 -0.00486 -0.00250 3.14114 D7 1.11625 0.00032 0.00308 -0.00163 0.00145 1.11770 D8 -3.08264 -0.00018 -0.00123 0.00057 -0.00067 -3.08331 D9 -0.98610 -0.00058 -0.00428 0.00102 -0.00328 -0.98938 D10 -1.07467 0.00100 0.00828 -0.00407 0.00422 -1.07045 D11 1.00963 0.00050 0.00397 -0.00188 0.00210 1.01173 D12 3.10616 0.00011 0.00092 -0.00142 -0.00051 3.10566 D13 -3.12398 0.00013 0.00087 0.00040 0.00128 -3.12270 D14 -1.03968 -0.00037 -0.00344 0.00260 -0.00084 -1.04052 D15 1.05686 -0.00077 -0.00649 0.00305 -0.00345 1.05341 D16 0.98624 0.00058 0.00444 -0.00090 0.00356 0.98980 D17 3.08310 0.00022 0.00177 -0.00070 0.00106 3.08416 D18 -1.11651 -0.00036 -0.00338 0.00212 -0.00127 -1.11778 D19 -3.10632 -0.00010 -0.00109 0.00231 0.00122 -3.10510 D20 -1.00946 -0.00045 -0.00377 0.00250 -0.00128 -1.01074 D21 1.07412 -0.00104 -0.00892 0.00533 -0.00361 1.07050 D22 -1.05689 0.00076 0.00644 -0.00291 0.00355 -1.05334 D23 1.03997 0.00040 0.00377 -0.00272 0.00105 1.04101 D24 3.12354 -0.00018 -0.00138 0.00011 -0.00128 3.12226 D25 3.13920 -0.00047 -0.00278 0.00249 -0.00023 3.13896 D26 -0.00303 -0.00041 -0.00352 0.00209 -0.00141 -0.00443 D27 -0.00604 -0.00074 -0.00702 0.00834 0.00141 -0.00464 D28 3.13492 -0.00068 -0.00776 0.00794 0.00023 3.13515 D29 -3.14087 -0.00010 0.00084 0.00046 0.00134 -3.13954 D30 0.00061 -0.00008 0.00071 0.00332 0.00406 0.00467 D31 0.00438 0.00018 0.00509 -0.00537 -0.00029 0.00409 D32 -3.13732 0.00019 0.00497 -0.00251 0.00243 -3.13488 D33 0.00500 0.00079 0.00581 -0.00384 0.00200 0.00700 D34 -3.13805 0.00054 0.00411 -0.00389 0.00019 -3.13786 D35 -3.13596 0.00074 0.00654 -0.00344 0.00317 -3.13279 D36 0.00417 0.00049 0.00485 -0.00348 0.00136 0.00554 D37 -0.00212 -0.00027 -0.00246 -0.00365 -0.00628 -0.00840 D38 -3.14015 0.00013 0.00167 0.00003 0.00164 -3.13851 D39 3.14093 -0.00002 -0.00077 -0.00359 -0.00442 3.13651 D40 0.00290 0.00038 0.00337 0.00009 0.00350 0.00640 D41 0.00061 -0.00023 0.00071 0.00623 0.00712 0.00773 D42 2.14661 0.00637 0.06067 -0.04096 0.01925 2.16586 D43 -2.10129 -0.00100 -0.00801 0.00690 -0.00125 -2.10254 D44 3.13867 -0.00062 -0.00339 0.00264 -0.00044 3.13823 D45 -0.99851 0.00598 0.05657 -0.04455 0.01169 -0.98682 D46 1.03677 -0.00139 -0.01212 0.00331 -0.00881 1.02796 D47 -0.00184 0.00027 -0.00213 -0.00158 -0.00383 -0.00567 D48 3.13986 0.00026 -0.00201 -0.00442 -0.00644 3.13342 D49 -2.16556 -0.00460 -0.02671 -0.01120 -0.03753 -2.20308 D50 0.97614 -0.00462 -0.02659 -0.01403 -0.04014 0.93601 D51 2.13719 -0.00046 -0.00625 0.01004 0.00324 2.14043 D52 -1.00430 -0.00048 -0.00612 0.00720 0.00063 -1.00366 D53 0.23538 0.00003 -0.01867 0.04355 0.02453 0.25991 D54 -2.91401 -0.00044 -0.02773 0.09438 0.06629 -2.84772 D55 2.49987 -0.00274 -0.01560 0.02511 0.01035 2.51022 D56 -0.64952 -0.00320 -0.02466 0.07594 0.05211 -0.59740 D57 -1.82548 0.00182 0.02030 -0.00802 0.01180 -1.81368 D58 1.30831 0.00136 0.01124 0.04281 0.05356 1.36188 Item Value Threshold Converged? Maximum Force 0.110959 0.000450 NO RMS Force 0.011567 0.000300 NO Maximum Displacement 0.298712 0.001800 NO RMS Displacement 0.050531 0.001200 NO Predicted change in Energy=-4.283493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000172 0.006107 -0.025240 2 6 0 -0.018698 -0.010833 1.496808 3 6 0 1.192502 -0.000478 2.244872 4 6 0 1.253734 -0.011944 3.659944 5 6 0 0.101512 -0.042609 4.387998 6 6 0 -1.210514 -0.053083 3.699608 7 6 0 -1.186404 -0.039036 2.215743 8 1 0 -2.151560 -0.054764 1.716905 9 7 0 -2.070942 -1.268079 4.130853 10 8 0 -1.712097 -1.779398 5.043845 11 8 0 -2.993012 -1.544877 3.427831 12 1 0 -1.805409 0.828784 4.004947 13 1 0 0.112830 -0.049286 5.471121 14 1 0 2.220502 0.000761 4.151846 15 1 0 2.131167 0.015660 1.693005 16 6 0 -0.626856 -1.275175 -0.611216 17 1 0 -1.690496 -1.356467 -0.357040 18 1 0 -0.546380 -1.262193 -1.701681 19 1 0 -0.124608 -2.175648 -0.242679 20 6 0 -0.673430 1.275763 -0.582843 21 1 0 -0.204508 2.186329 -0.195140 22 1 0 -0.594269 1.290052 -1.673352 23 1 0 -1.739476 1.311232 -0.326574 24 1 0 1.052405 0.028316 -0.335230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522255 0.000000 3 C 2.564357 1.423627 0.000000 4 C 3.892709 2.509629 1.416442 0.000000 5 C 4.414678 2.893862 2.405207 1.363312 0.000000 6 C 3.917005 2.504903 2.809540 2.464911 1.481689 7 C 2.535979 1.371569 2.379397 2.835617 2.525357 8 H 2.768979 2.144638 3.385919 3.920874 3.494455 9 N 4.815054 3.567992 3.976658 3.585122 2.507480 10 O 5.640420 4.310091 4.408571 3.719573 2.595332 11 O 4.825592 3.863765 4.615527 4.520908 3.571387 12 H 4.492002 3.191873 3.573935 3.191270 2.131291 13 H 5.497802 3.976675 3.402464 2.140892 1.083203 14 H 4.730694 3.473237 2.166410 1.084790 2.132549 15 H 2.737711 2.158961 1.088994 2.153950 3.374297 16 C 1.542006 2.532229 3.618309 4.834788 5.200180 17 H 2.196336 2.835911 4.113433 5.158720 5.239551 18 H 2.171953 3.474864 4.493430 5.792284 6.244304 19 H 2.196092 2.779111 3.557254 4.670322 5.103347 20 C 1.541501 2.531591 3.620285 4.834603 5.200759 21 H 2.196358 2.779341 3.561940 4.671246 5.105581 22 H 2.172036 3.474694 4.495609 5.792612 6.245003 23 H 2.195297 2.834370 4.114537 5.157754 5.239209 24 H 1.097500 2.122536 2.584063 4.000446 4.818517 6 7 8 9 10 6 C 0.000000 7 C 1.484127 0.000000 8 H 2.194693 1.086560 0.000000 9 N 1.550008 2.441434 2.702920 0.000000 10 O 2.244710 3.362048 3.773065 1.106241 0.000000 11 O 2.340216 2.645854 2.419865 1.192087 2.075390 12 H 1.106716 2.082673 2.477016 2.117356 2.809027 13 H 2.211225 3.505082 4.384248 2.837364 2.550727 14 H 3.461111 3.918812 5.004692 4.475141 4.407943 15 H 3.898463 3.358947 4.283372 5.024819 5.405648 16 C 4.518558 3.135735 3.038795 4.957081 5.780285 17 H 4.287842 2.934101 2.491639 4.504857 5.417462 18 H 5.574670 4.153548 3.964999 6.028497 6.865021 19 H 4.607180 3.425838 3.527982 4.872338 5.533938 20 C 4.515936 3.134314 3.040397 5.535622 6.486328 21 H 4.603920 3.424723 3.531207 5.842151 6.741422 22 H 5.572475 4.152368 3.965795 6.512557 7.469391 23 H 4.283841 2.931295 2.492301 5.160559 6.196300 24 H 4.626807 3.394741 3.805726 5.601949 6.312269 11 12 13 14 15 11 O 0.000000 12 H 2.716198 0.000000 13 H 4.007254 2.569108 0.000000 14 H 5.485793 4.112804 2.487021 0.000000 15 H 5.630462 4.637119 4.283931 2.460509 0.000000 16 C 4.688852 5.208127 6.248581 5.694051 3.818688 17 H 4.007156 4.880108 6.239244 6.121113 4.548683 18 H 5.690150 6.206685 7.304436 6.596550 4.508443 19 H 4.700878 5.467543 6.101254 5.435821 3.692861 20 C 5.424203 4.746470 6.246955 5.693659 3.825324 21 H 5.901150 4.695374 6.099606 5.436328 3.705708 22 H 6.309743 5.824320 7.303240 6.596828 4.514912 23 H 4.881011 4.358804 6.236611 6.120049 4.554018 24 H 5.744646 5.257850 5.882392 4.636708 2.297308 16 17 18 19 20 16 C 0.000000 17 H 1.096605 0.000000 18 H 1.093508 1.768035 0.000000 19 H 1.094954 1.770915 1.772281 0.000000 20 C 2.551521 2.830909 2.776537 3.511290 0.000000 21 H 3.511910 3.845228 3.778736 4.362968 1.095141 22 H 2.776614 3.152531 2.552851 3.778688 1.093472 23 H 2.829919 2.668322 3.152286 3.843588 1.096989 24 H 2.143636 3.072719 2.467532 2.500276 2.143815 21 22 23 24 21 H 0.000000 22 H 1.772101 0.000000 23 H 1.771778 1.767982 0.000000 24 H 2.501295 2.468620 3.072547 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 -2.486274 -0.005644 -0.215934 2 6 0 -1.050417 0.465466 -0.032543 3 6 0 -0.652893 1.775162 -0.424187 4 6 0 0.661484 2.283561 -0.281874 5 6 0 1.638283 1.496960 0.252675 6 6 0 1.321828 0.118027 0.692906 7 6 0 -0.078913 -0.336821 0.509413 8 1 0 -0.302672 -1.351569 0.826952 9 7 0 2.235186 -0.925325 0.000288 10 8 0 3.126064 -0.494226 -0.493940 11 8 0 1.872623 -2.060293 0.038569 12 1 0 1.542101 0.004943 1.771568 13 1 0 2.652668 1.855620 0.378028 14 1 0 0.879071 3.296412 -0.603675 15 1 0 -1.407827 2.426227 -0.862475 16 6 0 -2.568777 -1.196777 -1.191730 17 1 0 -2.046059 -2.077005 -0.798657 18 1 0 -3.614418 -1.474992 -1.349817 19 1 0 -2.129628 -0.953174 -2.164731 20 6 0 -3.149757 -0.330777 1.136953 21 1 0 -3.123926 0.527097 1.817185 22 1 0 -4.195429 -0.609701 0.980579 23 1 0 -2.652819 -1.171351 1.636826 24 1 0 -3.044232 0.825987 -0.664908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5089981 0.6492486 0.5187457 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 703.1995536716 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= 5.89D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001377 -0.004285 0.001526 Ang= -0.54 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) = -554.948530934 A.U. after 16 cycles NFock= 16 Conv=0.93D-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 0.001039990 -0.000215533 -0.003083802 2 6 0.007908242 0.003097802 -0.002459171 3 6 -0.003951095 -0.000336647 -0.003662733 4 6 0.000700077 0.002245771 0.001276064 5 6 -0.002864918 0.001765079 -0.001062268 6 6 0.012448733 0.021577802 -0.025213134 7 6 0.000204385 0.003479891 0.001799752 8 1 0.000513107 -0.002204571 0.000937702 9 7 -0.044183197 0.086339024 -0.139173786 10 8 0.069979075 -0.108480909 0.195299133 11 8 -0.041075987 -0.002686477 -0.033512916 12 1 -0.000049973 -0.002107273 0.003976512 13 1 0.000093923 -0.001807189 0.001486906 14 1 0.000234673 0.000355988 0.000153736 15 1 -0.000234076 -0.001024476 0.000202603 16 6 -0.000704226 -0.000558520 0.002146263 17 1 -0.000144112 0.000238806 -0.000489132 18 1 0.000069306 0.000133769 -0.000074107 19 1 0.000298910 -0.000138709 -0.000497424 20 6 -0.000641882 0.000570203 0.002320587 21 1 0.000277112 0.000153588 -0.000496295 22 1 -0.000005576 -0.000135498 -0.000085745 23 1 -0.000144555 -0.000281177 -0.000629175 24 1 0.000232066 0.000019256 0.000840431 ------------------------------------------------------------------- Cartesian Forces: Max 0.195299133 RMS 0.034931804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.234024528 RMS 0.021891353 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= -1.72D-03 DEPred=-4.28D-02 R= 4.03D-02 Trust test= 4.03D-02 RLast= 5.40D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00231 0.00231 0.00239 0.00455 Eigenvalues --- 0.01402 0.02077 0.02106 0.02113 0.02135 Eigenvalues --- 0.02142 0.02147 0.02148 0.03612 0.04752 Eigenvalues --- 0.05253 0.05326 0.05327 0.05528 0.05529 Eigenvalues --- 0.05732 0.06848 0.07541 0.15920 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.17059 0.18097 Eigenvalues --- 0.18333 0.19658 0.22035 0.23175 0.23862 Eigenvalues --- 0.25002 0.25491 0.28481 0.28484 0.29732 Eigenvalues --- 0.30034 0.33826 0.34056 0.34060 0.34069 Eigenvalues --- 0.34069 0.34193 0.34193 0.34967 0.35029 Eigenvalues --- 0.35117 0.35147 0.35184 0.41668 0.41996 Eigenvalues --- 0.45578 0.45960 0.46353 0.52473 0.71789 Eigenvalues --- 0.88431 RFO step: Lambda=-2.22565484D-02 EMin= 2.30877706D-03 Quartic linear search produced a step of -0.42025. Iteration 1 RMS(Cart)= 0.06373662 RMS(Int)= 0.00502900 Iteration 2 RMS(Cart)= 0.00628182 RMS(Int)= 0.00026768 Iteration 3 RMS(Cart)= 0.00008226 RMS(Int)= 0.00025480 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87665 0.00005 0.00005 -0.00015 -0.00010 2.87655 R2 2.91397 0.00006 -0.00021 0.00066 0.00046 2.91443 R3 2.91301 0.00008 0.00009 0.00015 0.00024 2.91325 R4 2.07397 -0.00002 0.00048 -0.00089 -0.00041 2.07357 R5 2.69026 -0.00476 -0.00788 0.00626 -0.00175 2.68852 R6 2.59189 0.00550 0.01346 -0.01374 -0.00028 2.59161 R7 2.67669 0.00159 -0.00578 0.01058 0.00467 2.68136 R8 2.05790 -0.00032 -0.00084 0.00089 0.00005 2.05795 R9 2.57629 0.00115 0.01241 -0.01721 -0.00481 2.57148 R10 2.04996 0.00028 0.00092 -0.00119 -0.00026 2.04969 R11 2.79999 -0.00127 -0.03204 0.04670 0.01478 2.81476 R12 2.04696 0.00150 0.00172 -0.00067 0.00105 2.04800 R13 2.80459 0.00173 -0.02988 0.04705 0.01729 2.82188 R14 2.92909 0.03423 -0.01493 0.08739 0.07246 3.00155 R15 2.09139 -0.00056 -0.00302 0.00525 0.00224 2.09363 R16 2.05330 -0.00086 -0.00091 0.00002 -0.00089 2.05241 R17 2.09049 0.23402 0.20073 0.01749 0.21823 2.30872 R18 2.25272 0.05216 0.02697 0.00502 0.03199 2.28471 R19 2.07228 0.00001 0.00012 -0.00015 -0.00004 2.07224 R20 2.06643 0.00008 0.00094 -0.00162 -0.00068 2.06575 R21 2.06916 0.00008 0.00033 -0.00043 -0.00010 2.06907 R22 2.06952 0.00007 0.00032 -0.00041 -0.00009 2.06943 R23 2.06636 0.00008 0.00094 -0.00163 -0.00068 2.06568 R24 2.07301 -0.00001 -0.00005 0.00009 0.00004 2.07305 A1 1.94525 -0.00032 0.00118 -0.00760 -0.00643 1.93883 A2 1.94500 -0.00037 0.00150 -0.00831 -0.00681 1.93819 A3 1.86953 -0.00011 -0.00063 -0.00164 -0.00224 1.86729 A4 1.94919 0.00033 -0.00225 0.00646 0.00416 1.95334 A5 1.87471 0.00025 0.00030 0.00519 0.00544 1.88015 A6 1.87553 0.00025 -0.00013 0.00670 0.00653 1.88206 A7 2.11175 0.00071 0.00103 0.00162 0.00264 2.11439 A8 2.13494 0.00059 -0.00527 0.01317 0.00788 2.14281 A9 2.03649 -0.00130 0.00424 -0.01481 -0.01056 2.02594 A10 2.16721 0.00007 -0.00815 0.01767 0.00940 2.17661 A11 2.05687 0.00002 0.00356 -0.00730 -0.00371 2.05316 A12 2.05911 -0.00009 0.00459 -0.01039 -0.00577 2.05334 A13 2.09112 0.00068 0.00041 -0.00277 -0.00236 2.08876 A14 2.08455 -0.00032 0.00449 -0.00971 -0.00524 2.07930 A15 2.10751 -0.00036 -0.00490 0.01245 0.00752 2.11504 A16 2.09490 0.00147 -0.00368 0.00861 0.00506 2.09996 A17 2.12387 -0.00081 -0.00779 0.02052 0.01247 2.13634 A18 2.06437 -0.00067 0.01149 -0.02946 -0.01822 2.04614 A19 2.03763 -0.00314 0.01517 -0.02908 -0.01481 2.02283 A20 1.94747 -0.00037 -0.01831 0.04849 0.02955 1.97702 A21 1.92002 -0.00041 -0.00539 -0.00301 -0.00853 1.91149 A22 1.86984 0.00701 -0.00078 0.04296 0.04165 1.91149 A23 1.85151 0.00182 -0.00752 0.03444 0.02766 1.87917 A24 1.82292 -0.00504 0.01843 -0.10365 -0.08492 1.73800 A25 2.13898 0.00222 -0.00797 0.02008 0.01236 2.15134 A26 2.11284 -0.00046 -0.00901 0.02538 0.01622 2.12906 A27 2.03136 -0.00176 0.01699 -0.04548 -0.02864 2.00272 A28 1.99529 0.01290 0.01973 -0.01734 0.00174 1.99703 A29 2.03455 -0.01611 0.02752 -0.08767 -0.06079 1.97375 A30 2.25274 0.00341 -0.04701 0.10209 0.05442 2.30716 A31 1.94734 0.00014 -0.00099 0.00498 0.00395 1.95129 A32 1.91684 -0.00043 0.00256 -0.01238 -0.00983 1.90701 A33 1.94875 0.00036 -0.00071 0.00560 0.00486 1.95361 A34 1.87906 -0.00009 -0.00013 -0.00302 -0.00315 1.87591 A35 1.88171 0.00017 -0.00063 0.00789 0.00721 1.88891 A36 1.88772 -0.00016 -0.00012 -0.00327 -0.00339 1.88433 A37 1.94955 0.00038 -0.00087 0.00639 0.00550 1.95504 A38 1.91760 -0.00041 0.00253 -0.01226 -0.00973 1.90787 A39 1.94611 0.00016 -0.00082 0.00435 0.00350 1.94961 A40 1.88725 -0.00016 -0.00006 -0.00327 -0.00332 1.88393 A41 1.88233 0.00019 -0.00067 0.00842 0.00769 1.89002 A42 1.87854 -0.00018 -0.00013 -0.00390 -0.00403 1.87451 D1 2.04335 -0.00017 0.00097 -0.01227 -0.01135 2.03201 D2 -1.09612 0.00023 0.00168 -0.00464 -0.00295 -1.09907 D3 -2.04936 -0.00026 0.00005 -0.01591 -0.01587 -2.06523 D4 1.09435 0.00013 0.00076 -0.00827 -0.00747 1.08688 D5 -0.00258 -0.00023 0.00034 -0.01338 -0.01306 -0.01564 D6 3.14114 0.00017 0.00105 -0.00574 -0.00466 3.13647 D7 1.11770 0.00018 -0.00061 0.00624 0.00564 1.12334 D8 -3.08331 -0.00013 0.00028 -0.00249 -0.00221 -3.08552 D9 -0.98938 -0.00039 0.00138 -0.01124 -0.00987 -0.99926 D10 -1.07045 0.00067 -0.00177 0.01811 0.01635 -1.05409 D11 1.01173 0.00036 -0.00088 0.00937 0.00850 1.02023 D12 3.10566 0.00010 0.00021 0.00063 0.00084 3.10649 D13 -3.12270 0.00002 -0.00054 0.00317 0.00264 -3.12006 D14 -1.04052 -0.00029 0.00035 -0.00556 -0.00521 -1.04573 D15 1.05341 -0.00054 0.00145 -0.01430 -0.01288 1.04053 D16 0.98980 0.00036 -0.00150 0.01293 0.01144 1.00124 D17 3.08416 0.00014 -0.00045 0.00477 0.00432 3.08848 D18 -1.11778 -0.00026 0.00053 -0.00535 -0.00483 -1.12261 D19 -3.10510 -0.00010 -0.00051 0.00145 0.00094 -3.10416 D20 -1.01074 -0.00032 0.00054 -0.00671 -0.00618 -1.01692 D21 1.07050 -0.00072 0.00152 -0.01682 -0.01533 1.05518 D22 -1.05334 0.00054 -0.00149 0.01548 0.01402 -1.03932 D23 1.04101 0.00032 -0.00044 0.00733 0.00689 1.04791 D24 3.12226 -0.00008 0.00054 -0.00279 -0.00225 3.12001 D25 3.13896 -0.00027 0.00010 0.00315 0.00333 -3.14089 D26 -0.00443 -0.00023 0.00059 -0.00887 -0.00826 -0.01269 D27 -0.00464 -0.00064 -0.00059 -0.00404 -0.00451 -0.00914 D28 3.13515 -0.00060 -0.00010 -0.01605 -0.01610 3.11905 D29 -3.13954 -0.00042 -0.00056 0.00826 0.00775 -3.13178 D30 0.00467 0.00011 -0.00171 0.02005 0.01847 0.02314 D31 0.00409 -0.00004 0.00012 0.01557 0.01574 0.01983 D32 -3.13488 0.00048 -0.00102 0.02735 0.02645 -3.10843 D33 0.00700 0.00053 -0.00084 0.01287 0.01201 0.01901 D34 -3.13786 0.00060 -0.00008 0.00156 0.00145 -3.13642 D35 -3.13279 0.00048 -0.00133 0.02489 0.02360 -3.10918 D36 0.00554 0.00055 -0.00057 0.01358 0.01304 0.01857 D37 -0.00840 0.00028 0.00264 -0.03194 -0.02953 -0.03793 D38 -3.13851 0.00039 -0.00069 0.00228 0.00163 -3.13688 D39 3.13651 0.00021 0.00186 -0.02044 -0.01872 3.11779 D40 0.00640 0.00032 -0.00147 0.01378 0.01244 0.01884 D41 0.00773 -0.00090 -0.00299 0.04148 0.03851 0.04625 D42 2.16586 0.00593 -0.00809 0.11943 0.11131 2.27717 D43 -2.10254 -0.00072 0.00053 0.01906 0.01926 -2.08328 D44 3.13823 -0.00101 0.00018 0.00874 0.00912 -3.13583 D45 -0.98682 0.00582 -0.00491 0.08668 0.08192 -0.90491 D46 1.02796 -0.00083 0.00370 -0.01369 -0.01013 1.01782 D47 -0.00567 0.00078 0.00161 -0.03377 -0.03219 -0.03786 D48 3.13342 0.00029 0.00271 -0.04495 -0.04214 3.09128 D49 -2.20308 -0.00231 0.01577 -0.11364 -0.09771 -2.30080 D50 0.93601 -0.00281 0.01687 -0.12482 -0.10766 0.82835 D51 2.14043 -0.00042 -0.00136 -0.03007 -0.03169 2.10874 D52 -1.00366 -0.00092 -0.00027 -0.04124 -0.04164 -1.04530 D53 0.25991 0.00120 -0.01031 0.11867 0.10787 0.36777 D54 -2.84772 -0.00466 -0.02786 0.19847 0.17007 -2.67765 D55 2.51022 0.00219 -0.00435 0.14836 0.14515 2.65537 D56 -0.59740 -0.00366 -0.02190 0.22817 0.20735 -0.39005 D57 -1.81368 0.00486 -0.00496 0.15893 0.15340 -1.66028 D58 1.36188 -0.00099 -0.02251 0.23873 0.21560 1.57748 Item Value Threshold Converged? Maximum Force 0.234025 0.000450 NO RMS Force 0.021891 0.000300 NO Maximum Displacement 0.471735 0.001800 NO RMS Displacement 0.065181 0.001200 NO Predicted change in Energy=-3.441353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009736 0.020648 -0.045860 2 6 0 -0.007203 -0.007809 1.475983 3 6 0 1.201892 0.003716 2.225673 4 6 0 1.274349 -0.021746 3.642507 5 6 0 0.128986 -0.082649 4.374712 6 6 0 -1.197687 -0.073827 3.697589 7 6 0 -1.167928 -0.057751 2.204697 8 1 0 -2.143825 -0.101117 1.730008 9 7 0 -2.164794 -1.230731 4.196723 10 8 0 -1.881113 -1.688184 5.293476 11 8 0 -2.978955 -1.559612 3.365642 12 1 0 -1.778066 0.808704 4.031865 13 1 0 0.132658 -0.099897 5.458325 14 1 0 2.247159 -0.005207 4.121915 15 1 0 2.139467 0.021363 1.671957 16 6 0 -0.597273 -1.270397 -0.631754 17 1 0 -1.660020 -1.371063 -0.380891 18 1 0 -0.518247 -1.243734 -1.721714 19 1 0 -0.075435 -2.165236 -0.277129 20 6 0 -0.693204 1.282772 -0.583940 21 1 0 -0.239126 2.201570 -0.198127 22 1 0 -0.617337 1.301777 -1.674248 23 1 0 -1.760157 1.292717 -0.329089 24 1 0 1.061942 0.064829 -0.353989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522203 0.000000 3 C 2.565420 1.422701 0.000000 4 C 3.899371 2.517220 1.418914 0.000000 5 C 4.423386 2.902892 2.403530 1.360769 0.000000 6 C 3.934489 2.521338 2.816119 2.473198 1.489508 7 C 2.541268 1.371423 2.370709 2.834310 2.528156 8 H 2.793986 2.153692 3.383858 3.917635 3.487187 9 N 4.928898 3.681462 4.091879 3.687344 2.571225 10 O 5.916411 4.572577 4.666783 3.931877 2.731734 11 O 4.802899 3.848404 4.606843 4.531256 3.585936 12 H 4.521627 3.214838 3.576379 3.187238 2.132816 13 H 5.506877 3.985862 3.406470 2.146337 1.083756 14 H 4.730442 3.476077 2.165271 1.084650 2.134610 15 H 2.736175 2.155795 1.089018 2.152523 3.370125 16 C 1.542248 2.526829 3.609051 4.830259 5.196432 17 H 2.199361 2.835180 4.107887 5.159352 5.241786 18 H 2.164697 3.466113 4.482953 5.786322 6.239667 19 H 2.199733 2.780745 3.549638 4.666906 5.100841 20 C 1.541626 2.525763 3.622332 4.841062 5.208512 21 H 2.200350 2.781688 3.575178 4.688732 5.124844 22 H 2.164754 3.465722 4.494879 5.796384 6.250084 23 H 2.197931 2.832402 4.118503 5.168135 5.252260 24 H 1.097284 2.120647 2.584178 4.003073 4.822113 6 7 8 9 10 6 C 0.000000 7 C 1.493276 0.000000 8 H 2.183414 1.086087 0.000000 9 N 1.588351 2.517498 2.713145 0.000000 10 O 2.370670 3.564759 3.909745 1.221722 0.000000 11 O 2.343216 2.623585 2.345197 1.209015 2.222236 12 H 1.107900 2.112240 2.502019 2.082315 2.799417 13 H 2.206964 3.504197 4.368378 2.854595 2.570040 14 H 3.471559 3.916798 5.001116 4.579611 4.609512 15 H 3.904977 3.350960 4.285436 5.144789 5.674771 16 C 4.531610 3.137134 3.055644 5.076701 6.077100 17 H 4.304716 2.941464 2.510523 4.607499 5.687521 18 H 5.585621 4.152751 3.982770 6.143222 7.160156 19 H 4.629452 3.434311 3.545056 5.025343 5.875346 20 C 4.519552 3.130312 3.061666 5.598036 6.691915 21 H 4.612253 3.426480 3.556395 5.899458 6.927050 22 H 5.575457 4.147008 3.985879 6.578489 7.686753 23 H 4.289283 2.931649 2.515920 5.197547 6.365032 24 H 4.641168 3.396206 3.827208 5.727066 6.605187 11 12 13 14 15 11 O 0.000000 12 H 2.737683 0.000000 13 H 4.023957 2.551708 0.000000 14 H 5.504579 4.107676 2.503212 0.000000 15 H 5.618389 4.640705 4.287024 2.452468 0.000000 16 C 4.662106 5.240828 6.244352 5.682330 3.803350 17 H 3.976387 4.923184 6.239071 6.116116 4.537526 18 H 5.660040 6.237252 7.299658 6.582509 4.492318 19 H 4.697552 5.505516 6.099538 5.423261 3.672321 20 C 5.376150 4.765219 6.253222 5.696463 3.834612 21 H 5.861194 4.711820 6.118041 5.451078 3.729373 22 H 6.258217 5.843812 7.307584 6.596139 4.520677 23 H 4.824135 4.387768 6.246302 6.128183 4.563727 24 H 5.727418 5.277756 5.888438 4.630699 2.295084 16 17 18 19 20 16 C 0.000000 17 H 1.096584 0.000000 18 H 1.093146 1.765690 0.000000 19 H 1.094902 1.775496 1.769767 0.000000 20 C 2.555417 2.831749 2.776395 3.516323 0.000000 21 H 3.517223 3.849162 3.777478 4.370587 1.095093 22 H 2.775477 3.147068 2.547881 3.777007 1.093110 23 H 2.830806 2.666165 3.148861 3.846873 1.097013 24 H 2.147784 3.077594 2.465767 2.504541 2.148673 21 22 23 24 21 H 0.000000 22 H 1.769633 0.000000 23 H 1.776711 1.765099 0.000000 24 H 2.506537 2.468420 3.077754 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 -2.526822 -0.020454 -0.192123 2 6 0 -1.092495 0.462108 -0.027988 3 6 0 -0.713123 1.782011 -0.399488 4 6 0 0.598716 2.309427 -0.280209 5 6 0 1.599982 1.522943 0.199999 6 6 0 1.314676 0.130310 0.644756 7 6 0 -0.093033 -0.335430 0.467804 8 1 0 -0.269230 -1.368681 0.752290 9 7 0 2.310160 -0.942199 0.027023 10 8 0 3.369121 -0.479233 -0.369044 11 8 0 1.825544 -2.046781 -0.055208 12 1 0 1.571664 0.024212 1.717203 13 1 0 2.616417 1.881427 0.313473 14 1 0 0.786485 3.332579 -0.587402 15 1 0 -1.482433 2.430280 -0.816466 16 6 0 -2.609259 -1.181606 -1.203784 17 1 0 -2.070504 -2.068850 -0.850177 18 1 0 -3.655672 -1.466133 -1.341742 19 1 0 -2.203677 -0.901738 -2.181530 20 6 0 -3.143044 -0.398641 1.169441 21 1 0 -3.119334 0.436819 1.877025 22 1 0 -4.187139 -0.688623 1.025687 23 1 0 -2.625609 -1.251370 1.626115 24 1 0 -3.102991 0.819575 -0.600062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5084416 0.6256629 0.5010371 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 693.9692318895 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= 6.08D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.005604 -0.000487 -0.005151 Ang= -0.87 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) = -554.970558634 A.U. after 16 cycles NFock= 16 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 -0.000893377 -0.000239897 0.000458874 2 6 0.006162241 0.003243687 0.001866156 3 6 -0.000458945 -0.000640061 -0.001430369 4 6 0.001461806 0.001560041 -0.004263684 5 6 -0.013456852 0.000844299 0.003686602 6 6 0.011611264 0.008054165 -0.011485921 7 6 -0.008132123 -0.000268367 0.009291362 8 1 0.001839295 -0.000671696 -0.002234456 9 7 0.025293923 -0.008879887 0.002823895 10 8 -0.016143225 0.004364665 -0.012613875 11 8 -0.012209675 -0.006026728 0.012503781 12 1 0.003717155 0.001486921 0.000009832 13 1 0.001331139 -0.002448379 0.001259211 14 1 -0.000094356 0.000092221 0.000828438 15 1 -0.000067473 -0.000548937 0.000189596 16 6 -0.000097768 0.000462567 -0.000132680 17 1 0.000190484 0.000209843 0.000132795 18 1 -0.000144903 -0.000361814 -0.000635721 19 1 0.000037538 0.000133877 0.000096895 20 6 -0.000060247 -0.000487707 -0.000180555 21 1 0.000045408 -0.000190235 0.000104462 22 1 -0.000178594 0.000395034 -0.000631595 23 1 0.000265916 -0.000173210 0.000027225 24 1 -0.000018632 0.000089597 0.000329732 ------------------------------------------------------------------- Cartesian Forces: Max 0.025293923 RMS 0.005654916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020348011 RMS 0.003689536 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= -2.20D-02 DEPred=-3.44D-02 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 5.51D-01 DXNew= 4.2426D-01 1.6519D+00 Trust test= 6.40D-01 RLast= 5.51D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00231 0.00231 0.00308 0.00455 Eigenvalues --- 0.01396 0.02074 0.02106 0.02108 0.02115 Eigenvalues --- 0.02138 0.02145 0.02149 0.03660 0.04691 Eigenvalues --- 0.04838 0.05261 0.05264 0.05592 0.05593 Eigenvalues --- 0.05781 0.06848 0.07439 0.15821 0.15991 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.17030 0.18179 Eigenvalues --- 0.18614 0.19831 0.22026 0.23134 0.23890 Eigenvalues --- 0.25001 0.25494 0.28481 0.28484 0.29060 Eigenvalues --- 0.30034 0.33826 0.34056 0.34060 0.34069 Eigenvalues --- 0.34069 0.34193 0.34193 0.34968 0.35029 Eigenvalues --- 0.35116 0.35147 0.35184 0.41695 0.42003 Eigenvalues --- 0.45581 0.45959 0.46351 0.52468 0.81205 Eigenvalues --- 1.14405 RFO step: Lambda=-1.62454743D-02 EMin= 2.23781557D-03 Quartic linear search produced a step of -0.14320. Iteration 1 RMS(Cart)= 0.05134574 RMS(Int)= 0.03749042 Iteration 2 RMS(Cart)= 0.03472314 RMS(Int)= 0.01184843 Iteration 3 RMS(Cart)= 0.00666822 RMS(Int)= 0.01024325 Iteration 4 RMS(Cart)= 0.00027008 RMS(Int)= 0.01024067 Iteration 5 RMS(Cart)= 0.00001789 RMS(Int)= 0.01024067 Iteration 6 RMS(Cart)= 0.00000120 RMS(Int)= 0.01024067 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.01024067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87655 0.00042 0.00001 0.00126 0.00128 2.87782 R2 2.91443 -0.00016 -0.00007 -0.00050 -0.00056 2.91386 R3 2.91325 -0.00016 -0.00003 -0.00053 -0.00056 2.91269 R4 2.07357 -0.00011 0.00006 -0.00028 -0.00022 2.07334 R5 2.68852 -0.00250 0.00025 -0.00593 -0.00564 2.68287 R6 2.59161 0.00389 0.00004 0.00956 0.00959 2.60121 R7 2.68136 -0.00125 -0.00067 -0.00184 -0.00247 2.67889 R8 2.05795 -0.00016 -0.00001 -0.00042 -0.00043 2.05752 R9 2.57148 0.00317 0.00069 0.00670 0.00739 2.57887 R10 2.04969 0.00028 0.00004 0.00080 0.00083 2.05053 R11 2.81476 -0.00756 -0.00212 -0.01704 -0.01919 2.79558 R12 2.04800 0.00130 -0.00015 0.00367 0.00352 2.05152 R13 2.82188 -0.00608 -0.00248 -0.01402 -0.01653 2.80535 R14 3.00155 0.01039 -0.01038 0.04439 0.03401 3.03556 R15 2.09363 -0.00076 -0.00032 -0.00271 -0.00303 2.09060 R16 2.05241 -0.00065 0.00013 -0.00167 -0.00154 2.05087 R17 2.30872 -0.01670 -0.03125 0.03866 0.00741 2.31613 R18 2.28471 0.00126 -0.00458 0.01373 0.00915 2.29386 R19 2.07224 -0.00017 0.00001 -0.00045 -0.00044 2.07180 R20 2.06575 0.00061 0.00010 0.00161 0.00171 2.06746 R21 2.06907 -0.00006 0.00001 -0.00015 -0.00013 2.06893 R22 2.06943 -0.00010 0.00001 -0.00027 -0.00026 2.06917 R23 2.06568 0.00062 0.00010 0.00164 0.00174 2.06742 R24 2.07305 -0.00025 -0.00001 -0.00066 -0.00066 2.07239 A1 1.93883 0.00020 0.00092 0.00069 0.00162 1.94044 A2 1.93819 0.00039 0.00097 0.00141 0.00238 1.94057 A3 1.86729 -0.00032 0.00032 -0.00231 -0.00199 1.86530 A4 1.95334 -0.00061 -0.00060 -0.00191 -0.00250 1.95084 A5 1.88015 0.00025 -0.00078 0.00159 0.00081 1.88097 A6 1.88206 0.00010 -0.00094 0.00052 -0.00041 1.88165 A7 2.11439 0.00027 -0.00038 0.00048 0.00011 2.11450 A8 2.14281 -0.00137 -0.00113 -0.00418 -0.00531 2.13750 A9 2.02594 0.00109 0.00151 0.00360 0.00508 2.03102 A10 2.17661 -0.00170 -0.00135 -0.00380 -0.00513 2.17148 A11 2.05316 0.00098 0.00053 0.00268 0.00321 2.05637 A12 2.05334 0.00072 0.00083 0.00111 0.00193 2.05527 A13 2.08876 0.00040 0.00034 0.00201 0.00234 2.09110 A14 2.07930 0.00060 0.00075 0.00222 0.00298 2.08228 A15 2.11504 -0.00100 -0.00108 -0.00427 -0.00534 2.10970 A16 2.09996 -0.00122 -0.00072 -0.00601 -0.00686 2.09311 A17 2.13634 -0.00075 -0.00179 -0.00198 -0.00376 2.13258 A18 2.04614 0.00198 0.00261 0.00853 0.01114 2.05729 A19 2.02283 0.00374 0.00212 0.01304 0.01544 2.03827 A20 1.97702 -0.00734 -0.00423 -0.02574 -0.03015 1.94687 A21 1.91149 -0.00184 0.00122 -0.02389 -0.02273 1.88876 A22 1.91149 0.00496 -0.00596 0.03472 0.02889 1.94038 A23 1.87917 -0.00137 -0.00396 0.00122 -0.00292 1.87625 A24 1.73800 0.00161 0.01216 -0.00160 0.01007 1.74807 A25 2.15134 -0.00232 -0.00177 -0.00891 -0.01079 2.14055 A26 2.12906 -0.00171 -0.00232 -0.00740 -0.00969 2.11937 A27 2.00272 0.00403 0.00410 0.01642 0.02055 2.02326 A28 1.99703 0.00412 -0.00025 0.03941 -0.02088 1.97615 A29 1.97375 0.01769 0.00871 0.06811 0.01692 1.99067 A30 2.30716 -0.02035 -0.00779 -0.04121 -0.11983 2.18734 A31 1.95129 -0.00045 -0.00057 -0.00243 -0.00300 1.94830 A32 1.90701 0.00075 0.00141 0.00371 0.00512 1.91213 A33 1.95361 -0.00027 -0.00070 -0.00126 -0.00196 1.95164 A34 1.87591 -0.00009 0.00045 -0.00007 0.00039 1.87629 A35 1.88891 0.00022 -0.00103 0.00026 -0.00077 1.88814 A36 1.88433 -0.00015 0.00049 -0.00012 0.00036 1.88469 A37 1.95504 -0.00034 -0.00079 -0.00156 -0.00234 1.95270 A38 1.90787 0.00077 0.00139 0.00379 0.00518 1.91305 A39 1.94961 -0.00036 -0.00050 -0.00191 -0.00241 1.94719 A40 1.88393 -0.00014 0.00048 -0.00016 0.00032 1.88425 A41 1.89002 0.00021 -0.00110 0.00035 -0.00075 1.88927 A42 1.87451 -0.00015 0.00058 -0.00045 0.00013 1.87464 D1 2.03201 -0.00014 0.00162 -0.00156 0.00009 2.03209 D2 -1.09907 0.00051 0.00042 0.00964 0.01004 -1.08903 D3 -2.06523 -0.00050 0.00227 -0.00249 -0.00020 -2.06543 D4 1.08688 0.00016 0.00107 0.00871 0.00976 1.09664 D5 -0.01564 -0.00036 0.00187 -0.00247 -0.00058 -0.01622 D6 3.13647 0.00030 0.00067 0.00872 0.00937 -3.13734 D7 1.12334 0.00000 -0.00081 -0.00057 -0.00138 1.12196 D8 -3.08552 0.00009 0.00032 0.00024 0.00056 -3.08496 D9 -0.99926 0.00024 0.00141 0.00174 0.00316 -0.99610 D10 -1.05409 -0.00021 -0.00234 -0.00151 -0.00385 -1.05795 D11 1.02023 -0.00011 -0.00122 -0.00070 -0.00192 1.01832 D12 3.10649 0.00003 -0.00012 0.00080 0.00068 3.10718 D13 -3.12006 -0.00013 -0.00038 -0.00203 -0.00241 -3.12247 D14 -1.04573 -0.00004 0.00075 -0.00122 -0.00047 -1.04620 D15 1.04053 0.00010 0.00184 0.00028 0.00213 1.04266 D16 1.00124 -0.00020 -0.00164 -0.00307 -0.00471 0.99653 D17 3.08848 -0.00007 -0.00062 -0.00174 -0.00236 3.08612 D18 -1.12261 0.00002 0.00069 -0.00103 -0.00034 -1.12295 D19 -3.10416 -0.00010 -0.00014 -0.00253 -0.00266 -3.10682 D20 -1.01692 0.00003 0.00089 -0.00120 -0.00031 -1.01723 D21 1.05518 0.00012 0.00220 -0.00049 0.00171 1.05688 D22 -1.03932 -0.00009 -0.00201 -0.00137 -0.00338 -1.04270 D23 1.04791 0.00004 -0.00099 -0.00004 -0.00103 1.04688 D24 3.12001 0.00013 0.00032 0.00067 0.00099 3.12100 D25 -3.14089 0.00004 -0.00048 -0.00104 -0.00151 3.14079 D26 -0.01269 -0.00008 0.00118 -0.00194 -0.00073 -0.01343 D27 -0.00914 -0.00059 0.00065 -0.01156 -0.01094 -0.02008 D28 3.11905 -0.00070 0.00230 -0.01246 -0.01017 3.10889 D29 -3.13178 0.00032 -0.00111 0.00177 0.00060 -3.13119 D30 0.02314 0.00018 -0.00264 -0.00892 -0.01153 0.01161 D31 0.01983 0.00095 -0.00225 0.01245 0.01013 0.02996 D32 -3.10843 0.00081 -0.00379 0.00176 -0.00200 -3.11043 D33 0.01901 -0.00012 -0.00172 0.00350 0.00180 0.02082 D34 -3.13642 0.00012 -0.00021 0.00041 0.00022 -3.13620 D35 -3.10918 -0.00001 -0.00338 0.00439 0.00102 -3.10816 D36 0.01857 0.00023 -0.00187 0.00130 -0.00057 0.01801 D37 -0.03793 0.00044 0.00423 0.00377 0.00800 -0.02993 D38 -3.13688 0.00024 -0.00023 -0.01183 -0.01203 3.13428 D39 3.11779 0.00017 0.00268 0.00687 0.00954 3.12733 D40 0.01884 -0.00003 -0.00178 -0.00873 -0.01048 0.00836 D41 0.04625 0.00002 -0.00552 -0.00230 -0.00784 0.03841 D42 2.27717 0.00367 -0.01594 0.03543 0.01922 2.29639 D43 -2.08328 0.00060 -0.00276 0.00565 0.00313 -2.08015 D44 -3.13583 0.00015 -0.00131 0.01229 0.01100 -3.12483 D45 -0.90491 0.00380 -0.01173 0.05002 0.03806 -0.86685 D46 1.01782 0.00073 0.00145 0.02023 0.02196 1.03979 D47 -0.03786 -0.00076 0.00461 -0.00633 -0.00160 -0.03946 D48 3.09128 -0.00067 0.00603 0.00350 0.00971 3.10100 D49 -2.30080 0.00176 0.01399 -0.01346 0.00027 -2.30052 D50 0.82835 0.00185 0.01542 -0.00363 0.01159 0.83993 D51 2.10874 -0.00165 0.00454 -0.02763 -0.02307 2.08567 D52 -1.04530 -0.00156 0.00596 -0.01780 -0.01176 -1.05706 D53 0.36777 0.00313 -0.01545 0.18106 0.15431 0.52208 D54 -2.67765 -0.00888 -0.02435 -0.42282 -0.43548 -3.11313 D55 2.65537 0.00644 -0.02078 0.20781 0.17513 2.83050 D56 -0.39005 -0.00557 -0.02969 -0.39607 -0.41465 -0.80470 D57 -1.66028 0.00730 -0.02197 0.21996 0.18668 -1.47360 D58 1.57748 -0.00471 -0.03087 -0.38393 -0.40310 1.17438 Item Value Threshold Converged? Maximum Force 0.020348 0.000450 NO RMS Force 0.003690 0.000300 NO Maximum Displacement 0.536981 0.001800 NO RMS Displacement 0.079407 0.001200 NO Predicted change in Energy=-1.136510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024941 0.033479 -0.060775 2 6 0 0.005138 -0.010979 1.461325 3 6 0 1.209586 0.013598 2.212516 4 6 0 1.271810 -0.023723 3.628264 5 6 0 0.120679 -0.112400 4.355853 6 6 0 -1.188313 -0.130898 3.666875 7 6 0 -1.163686 -0.100275 2.182869 8 1 0 -2.129659 -0.153896 1.691101 9 7 0 -2.122682 -1.320553 4.207279 10 8 0 -1.910129 -1.607520 5.379742 11 8 0 -3.198225 -1.397191 3.649800 12 1 0 -1.771169 0.745310 4.008088 13 1 0 0.123773 -0.150356 5.440803 14 1 0 2.239544 0.004315 4.118292 15 1 0 2.149585 0.052403 1.664463 16 6 0 -0.558001 -1.260539 -0.663522 17 1 0 -1.618926 -1.380217 -0.414324 18 1 0 -0.478130 -1.224947 -1.754073 19 1 0 -0.022638 -2.149363 -0.314188 20 6 0 -0.697887 1.287354 -0.590885 21 1 0 -0.262556 2.209022 -0.190953 22 1 0 -0.619471 1.322806 -1.681524 23 1 0 -1.765129 1.274158 -0.338916 24 1 0 1.077365 0.099548 -0.363779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522878 0.000000 3 C 2.563519 1.419714 0.000000 4 C 3.894478 2.510029 1.417606 0.000000 5 C 4.420074 2.898609 2.407382 1.364681 0.000000 6 C 3.923567 2.510609 2.808195 2.462759 1.479355 7 C 2.542570 1.376499 2.376188 2.833138 2.524203 8 H 2.783250 2.151879 3.383857 3.916572 3.488072 9 N 4.966083 3.712529 4.106465 3.679620 2.552328 10 O 6.003050 4.644479 4.732015 3.962427 2.721748 11 O 5.118983 4.119774 4.846123 4.676333 3.628266 12 H 4.504261 3.195817 3.555894 3.161550 2.106109 13 H 5.505536 3.983685 3.409943 2.149261 1.085618 14 H 4.729685 3.471640 2.166306 1.085092 2.135333 15 H 2.736954 2.154980 1.088791 2.152393 3.374493 16 C 1.541950 2.528537 3.608239 4.826733 5.193549 17 H 2.196777 2.833805 4.104082 5.151596 5.233371 18 H 2.168865 3.470742 4.485110 5.785739 6.239193 19 H 2.198018 2.779551 3.546972 4.662281 5.096964 20 C 1.541330 2.528137 3.622149 4.837338 5.205725 21 H 2.198315 2.780303 3.572639 4.682504 5.119503 22 H 2.168977 3.470824 4.497002 5.795165 6.249605 23 H 2.195678 2.833071 4.116764 5.161977 5.245920 24 H 1.097165 2.119644 2.581117 3.998676 4.820280 6 7 8 9 10 6 C 0.000000 7 C 1.484526 0.000000 8 H 2.188686 1.085272 0.000000 9 N 1.606351 2.550880 2.773498 0.000000 10 O 2.373888 3.612335 3.970805 1.225642 0.000000 11 O 2.375613 2.823690 2.554235 1.213856 2.167055 12 H 1.106296 2.101303 2.511079 2.105001 2.727005 13 H 2.206528 3.503455 4.374727 2.817357 2.502761 14 H 3.460096 3.916476 5.000623 4.559848 4.626992 15 H 3.896770 3.357056 4.284298 5.157828 5.748036 16 C 4.519482 3.132891 3.039575 5.116301 6.202394 17 H 4.289803 2.931024 2.489483 4.649360 5.805831 18 H 5.575660 4.151432 3.967862 6.184773 7.286172 19 H 4.613227 3.425791 3.527409 5.053789 6.023044 20 C 4.514474 3.136271 3.055263 5.643899 6.745236 21 H 4.605983 3.432189 3.551279 5.938216 6.950765 22 H 5.571554 4.153898 3.979437 6.627594 7.753328 23 H 4.284071 2.934314 2.508623 5.246738 6.405322 24 H 4.629532 3.398184 3.817299 5.757739 6.695315 11 12 13 14 15 11 O 0.000000 12 H 2.599071 0.000000 13 H 3.974664 2.538837 0.000000 14 H 5.634983 4.080079 2.499889 0.000000 15 H 5.885742 4.620067 4.290195 2.455948 0.000000 16 C 5.059071 5.226772 6.241803 5.682593 3.804518 17 H 4.360227 4.909050 6.231538 6.111410 4.536015 18 H 6.052308 6.225462 7.299540 6.586464 4.496988 19 H 5.134522 5.488039 6.094046 5.422424 3.671701 20 C 5.607306 4.753556 6.254869 5.696581 3.836639 21 H 6.031111 4.695776 6.118217 5.448929 3.729880 22 H 6.517007 5.833661 7.310962 6.599262 4.525177 23 H 5.009963 4.379060 6.245186 6.125081 4.564122 24 H 6.052248 5.257792 5.887696 4.631273 2.294700 16 17 18 19 20 16 C 0.000000 17 H 1.096350 0.000000 18 H 1.094051 1.766480 0.000000 19 H 1.094832 1.774753 1.770674 0.000000 20 C 2.552764 2.827617 2.777221 3.513338 0.000000 21 H 3.514038 3.843471 3.779148 4.366723 1.094957 22 H 2.777369 3.148180 2.552702 3.779124 1.094030 23 H 2.826167 2.659468 3.147152 3.841534 1.096663 24 H 2.148047 3.076075 2.471188 2.504010 2.148017 21 22 23 24 21 H 0.000000 22 H 1.770472 0.000000 23 H 1.775835 1.765644 0.000000 24 H 2.505023 2.472259 3.075728 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 -2.570029 -0.056318 -0.172904 2 6 0 -1.140216 0.444456 -0.017925 3 6 0 -0.795694 1.787985 -0.320949 4 6 0 0.510011 2.326856 -0.201129 5 6 0 1.538537 1.528555 0.207777 6 6 0 1.280547 0.115241 0.560587 7 6 0 -0.112057 -0.371914 0.395814 8 1 0 -0.277670 -1.420547 0.621107 9 7 0 2.328639 -0.871551 -0.152230 10 8 0 3.423045 -0.355268 -0.346976 11 8 0 2.138955 -2.047463 0.081647 12 1 0 1.561923 -0.033662 1.620090 13 1 0 2.554196 1.899055 0.306433 14 1 0 0.679448 3.369098 -0.451022 15 1 0 -1.584954 2.446290 -0.680348 16 6 0 -2.660849 -1.158623 -1.247280 17 1 0 -2.095483 -2.052336 -0.958109 18 1 0 -3.705097 -1.457756 -1.377713 19 1 0 -2.284192 -0.814705 -2.216046 20 6 0 -3.145380 -0.525592 1.177819 21 1 0 -3.113785 0.267228 1.932383 22 1 0 -4.189258 -0.826095 1.047752 23 1 0 -2.600373 -1.393363 1.568471 24 1 0 -3.170455 0.795624 -0.515621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5190206 0.6031468 0.4857618 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 690.4421387638 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= 5.83D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.013686 -0.001717 -0.014869 Ang= -2.32 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) = -554.961724908 A.U. after 18 cycles NFock= 18 Conv=0.33D-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 0.000050264 -0.000094596 -0.000341994 2 6 0.000419676 0.002077107 -0.000118570 3 6 0.000008840 -0.000168225 0.000017205 4 6 0.000709985 0.001718847 -0.000315340 5 6 -0.001906289 -0.001491258 0.000777708 6 6 0.015835519 -0.004845012 -0.014733254 7 6 -0.002219921 -0.003138781 0.004582299 8 1 -0.000661747 -0.001466986 -0.000810627 9 7 -0.034077109 0.043832136 0.045332332 10 8 0.014701113 -0.015433133 -0.015936563 11 8 0.008536759 -0.016163968 -0.020157396 12 1 -0.001382960 -0.002840145 0.001526923 13 1 0.000364599 -0.001853030 -0.000462912 14 1 -0.000048142 0.000349383 0.000238946 15 1 -0.000054984 -0.000566967 0.000042031 16 6 0.000002331 -0.000016660 0.000166909 17 1 -0.000128328 0.000100365 -0.000086951 18 1 -0.000051886 -0.000050687 0.000081843 19 1 0.000043988 -0.000082106 -0.000086728 20 6 -0.000176404 0.000136532 0.000091748 21 1 -0.000005688 0.000036838 -0.000040737 22 1 0.000012871 0.000006693 0.000079779 23 1 -0.000018298 -0.000091803 -0.000006952 24 1 0.000045812 0.000045456 0.000160302 ------------------------------------------------------------------- Cartesian Forces: Max 0.045332332 RMS 0.009963882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018551804 RMS 0.004087090 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 3 5 4 DE= 8.83D-03 DEPred=-1.14D-02 R=-7.77D-01 Trust test=-7.77D-01 RLast= 7.99D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69079. Iteration 1 RMS(Cart)= 0.04177976 RMS(Int)= 0.01521621 Iteration 2 RMS(Cart)= 0.01695718 RMS(Int)= 0.00218114 Iteration 3 RMS(Cart)= 0.00073853 RMS(Int)= 0.00204299 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00204299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87782 -0.00002 -0.00088 0.00000 -0.00088 2.87694 R2 2.91386 0.00007 0.00039 0.00000 0.00039 2.91425 R3 2.91269 0.00011 0.00039 0.00000 0.00039 2.91308 R4 2.07334 0.00000 0.00016 0.00000 0.00016 2.07350 R5 2.68287 0.00018 0.00390 0.00000 0.00390 2.68677 R6 2.60121 0.00044 -0.00663 0.00000 -0.00663 2.59458 R7 2.67889 0.00001 0.00171 0.00000 0.00171 2.68059 R8 2.05752 -0.00009 0.00030 0.00000 0.00030 2.05781 R9 2.57887 0.00053 -0.00511 0.00000 -0.00511 2.57377 R10 2.05053 0.00007 -0.00058 0.00000 -0.00058 2.04995 R11 2.79558 -0.00088 0.01325 0.00000 0.01326 2.80883 R12 2.05152 -0.00040 -0.00243 0.00000 -0.00243 2.04909 R13 2.80535 -0.00384 0.01142 0.00000 0.01142 2.81677 R14 3.03556 0.00035 -0.02350 0.00000 -0.02350 3.01207 R15 2.09060 -0.00105 0.00209 0.00000 0.00209 2.09269 R16 2.05087 0.00103 0.00106 0.00000 0.00106 2.05193 R17 2.31613 -0.00908 -0.00512 0.00000 -0.00512 2.31101 R18 2.29386 0.00271 -0.00632 0.00000 -0.00632 2.28754 R19 2.07180 0.00010 0.00031 0.00000 0.00031 2.07211 R20 2.06746 -0.00009 -0.00118 0.00000 -0.00118 2.06628 R21 2.06893 0.00006 0.00009 0.00000 0.00009 2.06902 R22 2.06917 0.00001 0.00018 0.00000 0.00018 2.06935 R23 2.06742 -0.00008 -0.00120 0.00000 -0.00120 2.06622 R24 2.07239 0.00002 0.00046 0.00000 0.00046 2.07285 A1 1.94044 0.00005 -0.00112 0.00000 -0.00112 1.93932 A2 1.94057 -0.00009 -0.00165 0.00000 -0.00165 1.93892 A3 1.86530 -0.00005 0.00138 0.00000 0.00138 1.86667 A4 1.95084 -0.00009 0.00173 0.00000 0.00173 1.95257 A5 1.88097 0.00009 -0.00056 0.00000 -0.00056 1.88040 A6 1.88165 0.00010 0.00029 0.00000 0.00029 1.88193 A7 2.11450 0.00040 -0.00007 0.00000 -0.00007 2.11442 A8 2.13750 -0.00044 0.00367 0.00000 0.00367 2.14117 A9 2.03102 0.00004 -0.00351 0.00000 -0.00350 2.02752 A10 2.17148 -0.00025 0.00354 0.00000 0.00355 2.17502 A11 2.05637 0.00013 -0.00222 0.00000 -0.00222 2.05415 A12 2.05527 0.00011 -0.00133 0.00000 -0.00133 2.05394 A13 2.09110 -0.00055 -0.00161 0.00000 -0.00161 2.08949 A14 2.08228 0.00049 -0.00206 0.00000 -0.00206 2.08022 A15 2.10970 0.00006 0.00369 0.00000 0.00369 2.11338 A16 2.09311 -0.00036 0.00474 0.00000 0.00476 2.09786 A17 2.13258 -0.00012 0.00259 0.00000 0.00260 2.13518 A18 2.05729 0.00047 -0.00770 0.00000 -0.00769 2.04960 A19 2.03827 0.00132 -0.01067 0.00000 -0.01070 2.02756 A20 1.94687 0.00153 0.02083 0.00000 0.02089 1.96776 A21 1.88876 0.00041 0.01570 0.00000 0.01572 1.90448 A22 1.94038 -0.00212 -0.01996 0.00000 -0.01997 1.92041 A23 1.87625 0.00102 0.00202 0.00000 0.00204 1.87828 A24 1.74807 -0.00268 -0.00696 0.00000 -0.00686 1.74121 A25 2.14055 -0.00026 0.00745 0.00000 0.00747 2.14802 A26 2.11937 -0.00023 0.00670 0.00000 0.00670 2.12606 A27 2.02326 0.00049 -0.01419 0.00000 -0.01420 2.00907 A28 1.97615 0.00845 0.01443 0.00000 0.02752 2.00367 A29 1.99067 0.00345 -0.01169 0.00000 0.00141 1.99208 A30 2.18734 0.00670 0.08277 0.00000 0.09594 2.28328 A31 1.94830 -0.00009 0.00207 0.00000 0.00207 1.95037 A32 1.91213 0.00005 -0.00354 0.00000 -0.00354 1.90860 A33 1.95164 0.00013 0.00135 0.00000 0.00136 1.95300 A34 1.87629 -0.00006 -0.00027 0.00000 -0.00027 1.87603 A35 1.88814 0.00005 0.00053 0.00000 0.00054 1.88868 A36 1.88469 -0.00009 -0.00025 0.00000 -0.00025 1.88444 A37 1.95270 0.00009 0.00162 0.00000 0.00162 1.95432 A38 1.91305 -0.00001 -0.00358 0.00000 -0.00358 1.90947 A39 1.94719 -0.00012 0.00167 0.00000 0.00167 1.94886 A40 1.88425 -0.00004 -0.00022 0.00000 -0.00022 1.88403 A41 1.88927 0.00004 0.00052 0.00000 0.00052 1.88979 A42 1.87464 0.00003 -0.00009 0.00000 -0.00009 1.87455 D1 2.03209 0.00001 -0.00006 0.00000 -0.00006 2.03203 D2 -1.08903 0.00014 -0.00694 0.00000 -0.00693 -1.09596 D3 -2.06543 -0.00013 0.00014 0.00000 0.00013 -2.06529 D4 1.09664 0.00000 -0.00674 0.00000 -0.00674 1.08990 D5 -0.01622 -0.00009 0.00040 0.00000 0.00040 -0.01582 D6 -3.13734 0.00004 -0.00647 0.00000 -0.00647 3.13937 D7 1.12196 0.00001 0.00095 0.00000 0.00095 1.12291 D8 -3.08496 -0.00008 -0.00039 0.00000 -0.00039 -3.08535 D9 -0.99610 -0.00007 -0.00218 0.00000 -0.00218 -0.99828 D10 -1.05795 0.00016 0.00266 0.00000 0.00266 -1.05528 D11 1.01832 0.00007 0.00132 0.00000 0.00132 1.01964 D12 3.10718 0.00007 -0.00047 0.00000 -0.00047 3.10671 D13 -3.12247 0.00004 0.00166 0.00000 0.00166 -3.12080 D14 -1.04620 -0.00006 0.00032 0.00000 0.00032 -1.04588 D15 1.04266 -0.00005 -0.00147 0.00000 -0.00147 1.04119 D16 0.99653 0.00000 0.00325 0.00000 0.00325 0.99979 D17 3.08612 0.00001 0.00163 0.00000 0.00163 3.08775 D18 -1.12295 -0.00003 0.00023 0.00000 0.00024 -1.12272 D19 -3.10682 -0.00006 0.00184 0.00000 0.00184 -3.10498 D20 -1.01723 -0.00006 0.00021 0.00000 0.00021 -1.01702 D21 1.05688 -0.00009 -0.00118 0.00000 -0.00118 1.05570 D22 -1.04270 0.00006 0.00234 0.00000 0.00233 -1.04037 D23 1.04688 0.00006 0.00071 0.00000 0.00071 1.04759 D24 3.12100 0.00003 -0.00068 0.00000 -0.00068 3.12031 D25 3.14079 0.00029 0.00104 0.00000 0.00103 -3.14136 D26 -0.01343 -0.00017 0.00051 0.00000 0.00050 -0.01293 D27 -0.02008 0.00016 0.00756 0.00000 0.00756 -0.01252 D28 3.10889 -0.00029 0.00702 0.00000 0.00702 3.11591 D29 -3.13119 0.00045 -0.00041 0.00000 -0.00040 -3.13159 D30 0.01161 0.00006 0.00797 0.00000 0.00795 0.01956 D31 0.02996 0.00056 -0.00700 0.00000 -0.00699 0.02297 D32 -3.11043 0.00018 0.00138 0.00000 0.00137 -3.10906 D33 0.02082 0.00007 -0.00125 0.00000 -0.00125 0.01957 D34 -3.13620 -0.00041 -0.00015 0.00000 -0.00015 -3.13635 D35 -3.10816 0.00053 -0.00070 0.00000 -0.00071 -3.10887 D36 0.01801 0.00005 0.00039 0.00000 0.00039 0.01840 D37 -0.02993 -0.00099 -0.00553 0.00000 -0.00552 -0.03545 D38 3.13428 -0.00096 0.00831 0.00000 0.00830 -3.14061 D39 3.12733 -0.00051 -0.00659 0.00000 -0.00658 3.12075 D40 0.00836 -0.00047 0.00724 0.00000 0.00723 0.01559 D41 0.03841 0.00166 0.00541 0.00000 0.00542 0.04383 D42 2.29639 0.00129 -0.01328 0.00000 -0.01321 2.28318 D43 -2.08015 -0.00091 -0.00216 0.00000 -0.00220 -2.08235 D44 -3.12483 0.00162 -0.00760 0.00000 -0.00761 -3.13244 D45 -0.86685 0.00125 -0.02629 0.00000 -0.02624 -0.89309 D46 1.03979 -0.00095 -0.01517 0.00000 -0.01523 1.02456 D47 -0.03946 -0.00146 0.00111 0.00000 0.00108 -0.03838 D48 3.10100 -0.00109 -0.00671 0.00000 -0.00675 3.09425 D49 -2.30052 -0.00282 -0.00019 0.00000 -0.00014 -2.30066 D50 0.83993 -0.00245 -0.00800 0.00000 -0.00797 0.83196 D51 2.08567 0.00077 0.01594 0.00000 0.01594 2.10161 D52 -1.05706 0.00114 0.00812 0.00000 0.00811 -1.04895 D53 0.52208 -0.01718 -0.10659 0.00000 -0.10620 0.41589 D54 -3.11313 0.01725 0.30082 0.00000 0.30039 -2.81274 D55 2.83050 -0.01589 -0.12098 0.00000 -0.12051 2.70999 D56 -0.80470 0.01855 0.28644 0.00000 0.28607 -0.51863 D57 -1.47360 -0.01684 -0.12896 0.00000 -0.12857 -1.60217 D58 1.17438 0.01760 0.27846 0.00000 0.27801 1.45239 Item Value Threshold Converged? Maximum Force 0.018552 0.000450 NO RMS Force 0.004087 0.000300 NO Maximum Displacement 0.379609 0.001800 NO RMS Displacement 0.054831 0.001200 NO Predicted change in Energy=-1.943222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014715 0.025076 -0.050615 2 6 0 -0.002375 -0.007988 1.471341 3 6 0 1.205676 0.008010 2.220878 4 6 0 1.275662 -0.020753 3.637367 5 6 0 0.128846 -0.090298 4.368775 6 6 0 -1.192806 -0.090453 3.688678 7 6 0 -1.165339 -0.070155 2.198497 8 1 0 -2.138436 -0.117096 1.719000 9 7 0 -2.149467 -1.257773 4.201255 10 8 0 -1.896754 -1.672525 5.323612 11 8 0 -3.061879 -1.516297 3.448920 12 1 0 -1.773989 0.790063 4.025218 13 1 0 0.132833 -0.113702 5.452848 14 1 0 2.247174 -0.000313 4.119559 15 1 0 2.143762 0.032271 1.668416 16 6 0 -0.584877 -1.267215 -0.641139 17 1 0 -1.646945 -1.373935 -0.390221 18 1 0 -0.506128 -1.238017 -1.731334 19 1 0 -0.058478 -2.160029 -0.288223 20 6 0 -0.694929 1.284419 -0.586143 21 1 0 -0.246641 2.204346 -0.196389 22 1 0 -0.618782 1.308276 -1.676622 23 1 0 -1.761894 1.287033 -0.331626 24 1 0 1.066869 0.076190 -0.357720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522411 0.000000 3 C 2.564831 1.421776 0.000000 4 C 3.897858 2.514997 1.418508 0.000000 5 C 4.422369 2.901572 2.404723 1.361978 0.000000 6 C 3.931128 2.518037 2.813689 2.469985 1.486370 7 C 2.541674 1.372993 2.372409 2.833950 2.526940 8 H 2.790666 2.153137 3.383876 3.917331 3.487491 9 N 4.940424 3.691124 4.096472 3.685064 2.565495 10 O 5.951292 4.604275 4.698534 3.954238 2.741935 11 O 4.907954 3.942890 4.695064 4.591996 3.613908 12 H 4.516313 3.209017 3.570105 3.179344 2.124582 13 H 5.506479 3.985204 3.407555 2.147247 1.084332 14 H 4.730208 3.474706 2.165589 1.084786 2.134835 15 H 2.736413 2.155542 1.088948 2.152481 3.371476 16 C 1.542155 2.527357 3.608797 4.829170 5.195553 17 H 2.198563 2.834756 4.106709 5.156957 5.239199 18 H 2.165987 3.467545 4.483619 5.786144 6.239534 19 H 2.199204 2.780376 3.548812 4.665478 5.099657 20 C 1.541535 2.526497 3.622276 4.839911 5.207655 21 H 2.199722 2.781260 3.574394 4.686806 5.123193 22 H 2.166061 3.467301 4.495536 5.796008 6.249943 23 H 2.197235 2.832609 4.117966 5.166232 5.250306 24 H 1.097248 2.120337 2.583231 4.001713 4.821552 6 7 8 9 10 6 C 0.000000 7 C 1.490572 0.000000 8 H 2.185076 1.085835 0.000000 9 N 1.593917 2.527841 2.731822 0.000000 10 O 2.381492 3.587324 3.933318 1.222934 0.000000 11 O 2.363038 2.692906 2.408969 1.210512 2.212779 12 H 1.107404 2.108871 2.504875 2.089403 2.786618 13 H 2.206842 3.503990 4.370388 2.843286 2.562392 14 H 3.468031 3.916708 5.000989 4.573656 4.627977 15 H 3.902461 3.352854 4.285101 5.148912 5.708988 16 C 4.527876 3.135829 3.050668 5.088891 6.120747 17 H 4.300115 2.938239 2.504002 4.620354 5.727080 18 H 5.582559 4.152353 3.978153 6.156019 7.203811 19 H 4.624455 3.431689 3.539597 5.034055 5.925336 20 C 4.517992 3.132153 3.059680 5.612272 6.716629 21 H 4.610322 3.428242 3.554813 5.911538 6.944308 22 H 5.574261 4.149138 3.983878 6.593712 7.715028 23 H 4.287677 2.932467 2.513649 5.212798 6.384269 24 H 4.637589 3.396824 3.824148 5.736595 6.642182 11 12 13 14 15 11 O 0.000000 12 H 2.703716 0.000000 13 H 4.023578 2.547723 0.000000 14 H 5.561834 4.099188 2.502189 0.000000 15 H 5.715501 4.634386 4.288014 2.453540 0.000000 16 C 4.788127 5.236532 6.243586 5.682411 3.803705 17 H 4.094058 4.918855 6.236766 6.114664 4.537054 18 H 5.783108 6.233657 7.299646 6.583732 4.493757 19 H 4.837462 5.500163 6.097864 5.423001 3.672121 20 C 5.452357 4.761660 6.253746 5.696502 3.835241 21 H 5.920898 4.706904 6.118106 5.450416 3.729535 22 H 6.341775 5.840721 7.308644 6.597106 4.522069 23 H 4.882740 4.385113 6.245974 6.127228 4.563851 24 H 5.837215 5.271644 5.888223 4.630874 2.294962 16 17 18 19 20 16 C 0.000000 17 H 1.096512 0.000000 18 H 1.093426 1.765934 0.000000 19 H 1.094880 1.775268 1.770047 0.000000 20 C 2.554598 2.830471 2.776651 3.515401 0.000000 21 H 3.516239 3.847404 3.777996 4.369394 1.095051 22 H 2.776063 3.147412 2.549372 3.777662 1.093394 23 H 2.829372 2.664094 3.148334 3.845224 1.096905 24 H 2.147865 3.077126 2.467443 2.504378 2.148470 21 22 23 24 21 H 0.000000 22 H 1.769892 0.000000 23 H 1.776441 1.765267 0.000000 24 H 2.506069 2.469607 3.077128 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 -2.540790 -0.035186 -0.187378 2 6 0 -1.109180 0.456726 -0.025357 3 6 0 -0.743893 1.785208 -0.376282 4 6 0 0.564585 2.319642 -0.256150 5 6 0 1.576134 1.531854 0.203353 6 6 0 1.302859 0.131574 0.620285 7 6 0 -0.098934 -0.344433 0.446506 8 1 0 -0.269248 -1.383159 0.713111 9 7 0 2.318314 -0.913195 -0.026151 10 8 0 3.394019 -0.440503 -0.365252 11 8 0 1.927115 -2.058638 -0.009972 12 1 0 1.566894 0.013325 1.689231 13 1 0 2.591407 1.896578 0.312778 14 1 0 0.744119 3.349416 -0.546140 15 1 0 -1.520880 2.434771 -0.776491 16 6 0 -2.621802 -1.179218 -1.218334 17 1 0 -2.072614 -2.067335 -0.883698 18 1 0 -3.666744 -1.470996 -1.354500 19 1 0 -2.225100 -0.878880 -2.193622 20 6 0 -3.144501 -0.442591 1.171255 21 1 0 -3.121238 0.380370 1.893288 22 1 0 -4.187733 -0.738473 1.031140 23 1 0 -2.616503 -1.298881 1.608502 24 1 0 -3.126498 0.807287 -0.576145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5062961 0.6182008 0.4952955 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 692.4002849937 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= 6.01D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Lowest energy guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.003928 -0.000358 -0.005425 Ang= -0.77 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.009677 0.001369 0.009476 Ang= 1.56 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) = -554.972876483 A.U. after 13 cycles NFock= 13 Conv=0.74D-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 -0.000586758 -0.000185801 0.000223379 2 6 0.004337013 0.002880737 0.001259851 3 6 -0.000281093 -0.000460935 -0.000908218 4 6 0.001294051 0.001560172 -0.003068928 5 6 -0.010136914 0.000134429 0.002722952 6 6 0.012645050 0.002234302 -0.011844990 7 6 -0.006425175 -0.001519888 0.007972497 8 1 0.000935238 -0.001062978 -0.001729162 9 7 0.002607887 0.004073644 0.015501461 10 8 -0.006562952 0.001251442 -0.017433483 11 8 -0.000498781 -0.006299239 0.005667390 12 1 0.001859680 0.000007443 0.000564272 13 1 0.001017218 -0.002282011 0.000791314 14 1 -0.000072225 0.000148381 0.000632569 15 1 -0.000063575 -0.000553779 0.000149831 16 6 -0.000074746 0.000295200 -0.000031417 17 1 0.000091017 0.000178483 0.000059229 18 1 -0.000111378 -0.000260528 -0.000413286 19 1 0.000037499 0.000064684 0.000040366 20 6 -0.000095587 -0.000295237 -0.000098850 21 1 0.000032579 -0.000121114 0.000057204 22 1 -0.000118753 0.000272062 -0.000405849 23 1 0.000174978 -0.000137606 0.000016885 24 1 -0.000004274 0.000078140 0.000274983 ------------------------------------------------------------------- Cartesian Forces: Max 0.017433483 RMS 0.004196417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017778109 RMS 0.002390490 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 3 5 4 6 ITU= 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00231 0.00231 0.00455 0.01395 Eigenvalues --- 0.02069 0.02089 0.02103 0.02110 0.02130 Eigenvalues --- 0.02138 0.02148 0.03655 0.04353 0.04693 Eigenvalues --- 0.05140 0.05271 0.05337 0.05584 0.05585 Eigenvalues --- 0.05778 0.06868 0.07743 0.14370 0.15986 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.16880 0.17029 Eigenvalues --- 0.18213 0.19502 0.21375 0.22056 0.23583 Eigenvalues --- 0.25017 0.25515 0.27781 0.28481 0.28485 Eigenvalues --- 0.30034 0.33825 0.34056 0.34059 0.34069 Eigenvalues --- 0.34069 0.34193 0.34193 0.34968 0.35028 Eigenvalues --- 0.35113 0.35148 0.35177 0.41722 0.41983 Eigenvalues --- 0.45529 0.45942 0.46304 0.52274 0.80896 Eigenvalues --- 1.15383 RFO step: Lambda=-4.45008981D-03 EMin= 2.10603305D-03 Quartic linear search produced a step of -0.00565. Iteration 1 RMS(Cart)= 0.04045536 RMS(Int)= 0.00211666 Iteration 2 RMS(Cart)= 0.00238503 RMS(Int)= 0.00047268 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00047264 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87694 0.00027 0.00000 0.00173 0.00173 2.87867 R2 2.91425 -0.00007 0.00000 -0.00066 -0.00065 2.91360 R3 2.91308 -0.00007 0.00000 -0.00060 -0.00060 2.91248 R4 2.07350 -0.00008 0.00000 -0.00031 -0.00031 2.07319 R5 2.68677 -0.00157 0.00001 -0.00715 -0.00713 2.67963 R6 2.59458 0.00280 -0.00002 0.01486 0.01482 2.60940 R7 2.68059 -0.00087 0.00000 -0.00297 -0.00294 2.67765 R8 2.05781 -0.00014 0.00000 -0.00087 -0.00087 2.05695 R9 2.57377 0.00239 -0.00001 0.01192 0.01192 2.58569 R10 2.04995 0.00022 0.00000 0.00134 0.00134 2.05129 R11 2.80883 -0.00570 0.00003 -0.03103 -0.03100 2.77783 R12 2.04909 0.00084 -0.00001 0.00515 0.00514 2.05423 R13 2.81677 -0.00568 0.00003 -0.02823 -0.02823 2.78854 R14 3.01207 0.00458 -0.00006 0.03633 0.03627 3.04833 R15 2.09269 -0.00080 0.00001 -0.00454 -0.00454 2.08815 R16 2.05193 -0.00003 0.00000 -0.00145 -0.00145 2.05048 R17 2.31101 -0.01778 -0.00001 -0.00248 -0.00249 2.30852 R18 2.28754 -0.00180 -0.00002 0.00766 0.00764 2.29518 R19 2.07211 -0.00009 0.00000 -0.00054 -0.00054 2.07157 R20 2.06628 0.00040 0.00000 0.00246 0.00246 2.06874 R21 2.06902 -0.00002 0.00000 -0.00009 -0.00009 2.06893 R22 2.06935 -0.00007 0.00000 -0.00031 -0.00031 2.06904 R23 2.06622 0.00040 0.00000 0.00250 0.00249 2.06871 R24 2.07285 -0.00016 0.00000 -0.00093 -0.00093 2.07192 A1 1.93932 0.00014 0.00000 0.00192 0.00192 1.94125 A2 1.93892 0.00025 0.00000 0.00300 0.00299 1.94192 A3 1.86667 -0.00024 0.00000 -0.00341 -0.00341 1.86327 A4 1.95257 -0.00044 0.00000 -0.00442 -0.00441 1.94816 A5 1.88040 0.00020 0.00000 0.00249 0.00249 1.88289 A6 1.88193 0.00009 0.00000 0.00039 0.00040 1.88233 A7 2.11442 0.00033 0.00000 0.00105 0.00102 2.11545 A8 2.14117 -0.00108 0.00001 -0.00958 -0.00960 2.13157 A9 2.02752 0.00075 -0.00001 0.00826 0.00806 2.03558 A10 2.17502 -0.00123 0.00001 -0.00695 -0.00701 2.16801 A11 2.05415 0.00071 -0.00001 0.00434 0.00436 2.05851 A12 2.05394 0.00052 0.00000 0.00253 0.00255 2.05649 A13 2.08949 0.00004 0.00000 0.00283 0.00277 2.09226 A14 2.08022 0.00058 -0.00001 0.00623 0.00624 2.08646 A15 2.11338 -0.00062 0.00001 -0.00918 -0.00916 2.10422 A16 2.09786 -0.00103 0.00001 -0.01375 -0.01392 2.08394 A17 2.13518 -0.00049 0.00001 -0.00629 -0.00634 2.12884 A18 2.04960 0.00153 -0.00002 0.02084 0.02077 2.07036 A19 2.02756 0.00324 -0.00003 0.02940 0.02971 2.05727 A20 1.96776 -0.00426 0.00005 -0.04378 -0.04453 1.92323 A21 1.90448 -0.00118 0.00004 -0.03312 -0.03340 1.87108 A22 1.92041 0.00212 -0.00005 0.03905 0.03915 1.95955 A23 1.87828 -0.00050 0.00001 0.00024 0.00044 1.87872 A24 1.74121 0.00016 -0.00002 0.00416 0.00305 1.74426 A25 2.14802 -0.00178 0.00002 -0.02059 -0.02076 2.12726 A26 2.12606 -0.00109 0.00002 -0.01514 -0.01510 2.11096 A27 2.00907 0.00287 -0.00004 0.03587 0.03586 2.04493 A28 2.00367 0.00216 -0.00004 0.02997 0.02721 2.03088 A29 1.99208 0.00848 -0.00010 0.08203 0.07920 2.07128 A30 2.28328 -0.01030 0.00013 -0.10016 -0.10275 2.18053 A31 1.95037 -0.00034 0.00001 -0.00468 -0.00468 1.94569 A32 1.90860 0.00053 -0.00001 0.00779 0.00779 1.91638 A33 1.95300 -0.00014 0.00000 -0.00249 -0.00250 1.95050 A34 1.87603 -0.00008 0.00000 0.00006 0.00007 1.87610 A35 1.88868 0.00016 0.00000 -0.00069 -0.00071 1.88797 A36 1.88444 -0.00013 0.00000 0.00017 0.00017 1.88461 A37 1.95432 -0.00021 0.00000 -0.00325 -0.00325 1.95107 A38 1.90947 0.00052 -0.00001 0.00784 0.00784 1.91731 A39 1.94886 -0.00027 0.00000 -0.00378 -0.00378 1.94508 A40 1.88403 -0.00010 0.00000 0.00020 0.00021 1.88423 A41 1.88979 0.00015 0.00000 -0.00079 -0.00080 1.88899 A42 1.87455 -0.00009 0.00000 -0.00007 -0.00006 1.87449 D1 2.03203 -0.00009 0.00000 -0.00932 -0.00926 2.02277 D2 -1.09596 0.00039 -0.00002 0.01514 0.01505 -1.08091 D3 -2.06529 -0.00038 0.00000 -0.01142 -0.01135 -2.07665 D4 1.08990 0.00011 -0.00002 0.01304 0.01296 1.10286 D5 -0.01582 -0.00027 0.00000 -0.01134 -0.01128 -0.02710 D6 3.13937 0.00021 -0.00002 0.01312 0.01304 -3.13077 D7 1.12291 0.00001 0.00000 -0.00131 -0.00130 1.12161 D8 -3.08535 0.00004 0.00000 0.00092 0.00091 -3.08443 D9 -0.99828 0.00014 -0.00001 0.00471 0.00470 -0.99358 D10 -1.05528 -0.00009 0.00001 -0.00339 -0.00338 -1.05866 D11 1.01964 -0.00006 0.00000 -0.00116 -0.00116 1.01848 D12 3.10671 0.00004 0.00000 0.00264 0.00263 3.10933 D13 -3.12080 -0.00008 0.00000 -0.00288 -0.00286 -3.12367 D14 -1.04588 -0.00004 0.00000 -0.00065 -0.00065 -1.04652 D15 1.04119 0.00006 0.00000 0.00315 0.00314 1.04433 D16 0.99979 -0.00013 0.00001 -0.00633 -0.00631 0.99347 D17 3.08775 -0.00005 0.00000 -0.00292 -0.00291 3.08483 D18 -1.12272 0.00001 0.00000 -0.00028 -0.00028 -1.12300 D19 -3.10498 -0.00009 0.00000 -0.00484 -0.00483 -3.10981 D20 -1.01702 0.00000 0.00000 -0.00144 -0.00144 -1.01845 D21 1.05570 0.00005 0.00000 0.00121 0.00120 1.05690 D22 -1.04037 -0.00004 0.00001 -0.00411 -0.00410 -1.04447 D23 1.04759 0.00005 0.00000 -0.00071 -0.00070 1.04689 D24 3.12031 0.00010 0.00000 0.00194 0.00193 3.12224 D25 -3.14136 0.00018 0.00000 0.00456 0.00450 -3.13686 D26 -0.01293 -0.00010 0.00000 -0.00290 -0.00284 -0.01576 D27 -0.01252 -0.00029 0.00002 -0.01852 -0.01867 -0.03119 D28 3.11591 -0.00057 0.00002 -0.02597 -0.02600 3.08991 D29 -3.13159 0.00037 0.00000 0.00623 0.00595 -3.12564 D30 0.01956 0.00017 0.00002 -0.01276 -0.01267 0.00689 D31 0.02297 0.00083 -0.00002 0.02960 0.02926 0.05223 D32 -3.10906 0.00064 0.00000 0.01062 0.01064 -3.09842 D33 0.01957 -0.00008 0.00000 0.00495 0.00506 0.02463 D34 -3.13635 -0.00013 0.00000 -0.00443 -0.00429 -3.14064 D35 -3.10887 0.00019 0.00000 0.01239 0.01238 -3.09649 D36 0.01840 0.00015 0.00000 0.00301 0.00303 0.02143 D37 -0.03545 -0.00010 -0.00001 -0.00215 -0.00206 -0.03751 D38 -3.14061 -0.00026 0.00002 -0.02902 -0.02872 3.11386 D39 3.12075 -0.00006 -0.00002 0.00728 0.00726 3.12801 D40 0.01559 -0.00022 0.00002 -0.01959 -0.01940 -0.00382 D41 0.04383 0.00068 0.00001 0.01323 0.01331 0.05714 D42 2.28318 0.00266 -0.00003 0.05491 0.05415 2.33733 D43 -2.08235 -0.00004 -0.00001 0.01823 0.01870 -2.06365 D44 -3.13244 0.00079 -0.00002 0.03829 0.03855 -3.09390 D45 -0.89309 0.00278 -0.00007 0.07997 0.07939 -0.81371 D46 1.02456 0.00008 -0.00004 0.04328 0.04394 1.06850 D47 -0.03838 -0.00107 0.00000 -0.02813 -0.02789 -0.06627 D48 3.09425 -0.00091 -0.00002 -0.01054 -0.01018 3.08406 D49 -2.30066 0.00013 0.00000 -0.02853 -0.02908 -2.32974 D50 0.83196 0.00029 -0.00002 -0.01094 -0.01137 0.82060 D51 2.10161 -0.00077 0.00004 -0.05103 -0.05102 2.05059 D52 -1.04895 -0.00061 0.00002 -0.03345 -0.03331 -1.08226 D53 0.41589 -0.00353 -0.00027 -0.15784 -0.15772 0.25816 D54 -2.81274 -0.00063 0.00076 -0.03992 -0.03882 -2.85156 D55 2.70999 -0.00083 -0.00031 -0.12031 -0.12100 2.58899 D56 -0.51863 0.00207 0.00073 -0.00239 -0.00210 -0.52074 D57 -1.60217 -0.00059 -0.00033 -0.10478 -0.10503 -1.70720 D58 1.45239 0.00231 0.00071 0.01314 0.01387 1.46626 Item Value Threshold Converged? Maximum Force 0.017778 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.299046 0.001800 NO RMS Displacement 0.040252 0.001200 NO Predicted change in Energy=-2.519803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022083 0.033733 -0.056070 2 6 0 0.000537 0.004541 1.466825 3 6 0 1.202696 0.009655 2.218833 4 6 0 1.257207 -0.021821 3.634387 5 6 0 0.098983 -0.089259 4.359771 6 6 0 -1.193057 -0.080316 3.658813 7 6 0 -1.177376 -0.072337 2.183285 8 1 0 -2.136047 -0.121288 1.677395 9 7 0 -2.157305 -1.228489 4.253829 10 8 0 -1.823473 -1.717076 5.322558 11 8 0 -3.127992 -1.567220 3.607168 12 1 0 -1.739878 0.819946 3.992801 13 1 0 0.102000 -0.140685 5.445602 14 1 0 2.221264 -0.014425 4.133227 15 1 0 2.145042 0.019983 1.674144 16 6 0 -0.576759 -1.258008 -0.647652 17 1 0 -1.639105 -1.359435 -0.396964 18 1 0 -0.496733 -1.237807 -1.739265 19 1 0 -0.054138 -2.149854 -0.286915 20 6 0 -0.686036 1.289460 -0.601117 21 1 0 -0.241996 2.209551 -0.207371 22 1 0 -0.606821 1.316676 -1.692623 23 1 0 -1.753245 1.288747 -0.349748 24 1 0 1.075969 0.084865 -0.356580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523327 0.000000 3 C 2.563125 1.418001 0.000000 4 C 3.892055 2.505641 1.416953 0.000000 5 C 4.418223 2.896140 2.410722 1.368288 0.000000 6 C 3.910234 2.497334 2.796653 2.451084 1.469963 7 C 2.542571 1.380835 2.381749 2.834685 2.523186 8 H 2.772446 2.150620 3.384893 3.918403 3.491637 9 N 4.991810 3.734171 4.118714 3.674050 2.529803 10 O 5.949878 4.599745 4.666091 3.900564 2.696773 11 O 5.089729 4.103559 4.813405 4.649620 3.628243 12 H 4.485086 3.174033 3.530195 3.133616 2.083923 13 H 5.505017 3.982720 3.412649 2.151542 1.087053 14 H 4.731694 3.470113 2.168632 1.085496 2.135649 15 H 2.738756 2.154558 1.088489 2.152336 3.377999 16 C 1.541809 2.529489 3.604187 4.819486 5.186221 17 H 2.194691 2.832413 4.097881 5.140975 5.221190 18 H 2.172355 3.474150 4.484502 5.781960 6.234763 19 H 2.197078 2.778491 3.538627 4.650242 5.085389 20 C 1.541220 2.529581 3.627303 4.840986 5.208410 21 H 2.197001 2.779177 3.579545 4.688895 5.124410 22 H 2.172503 3.474578 4.503570 5.800277 6.253501 23 H 2.193877 2.832821 4.119620 5.162726 5.244923 24 H 1.097085 2.118445 2.579626 3.996504 4.819625 6 7 8 9 10 6 C 0.000000 7 C 1.475632 0.000000 8 H 2.194750 1.085067 0.000000 9 N 1.613108 2.565949 2.804346 0.000000 10 O 2.417531 3.602449 3.991423 1.221615 0.000000 11 O 2.440804 2.840250 2.607432 1.214554 2.160275 12 H 1.105004 2.094499 2.530608 2.106767 2.865610 13 H 2.207585 3.504880 4.382764 2.776346 2.491504 14 H 3.447752 3.918721 5.002868 4.545366 4.546803 15 H 3.884826 3.362470 4.283420 5.169491 5.663691 16 C 4.506930 3.127421 3.021482 5.150098 6.116244 17 H 4.276029 2.920188 2.466358 4.681405 5.733658 18 H 5.564521 4.148252 3.950636 6.218903 7.201339 19 H 4.598792 3.417547 3.508267 5.088278 5.897798 20 C 4.503372 3.138280 3.047024 5.663497 6.739655 21 H 4.592971 3.434704 3.545783 5.949019 6.964164 22 H 5.561755 4.156628 3.970301 6.651477 7.739293 23 H 4.272786 2.932649 2.498808 5.262381 6.419888 24 H 4.615099 3.398999 3.807440 5.782285 6.626188 11 12 13 14 15 11 O 0.000000 12 H 2.788213 0.000000 13 H 3.980915 2.534947 0.000000 14 H 5.594859 4.050499 2.495907 0.000000 15 H 5.836153 4.594422 4.292287 2.460504 0.000000 16 C 4.970704 5.215798 6.231924 5.677344 3.798973 17 H 4.277036 4.902029 6.217104 6.101977 4.529023 18 H 5.967946 6.215813 7.292769 6.585616 4.495817 19 H 4.995189 5.475162 6.076421 5.410653 3.659281 20 C 5.642113 4.736572 6.263316 5.706709 3.847517 21 H 6.094562 4.670771 6.131725 5.463928 3.745966 22 H 6.539185 5.818471 7.319876 6.611386 4.537542 23 H 5.069878 4.367801 6.250703 6.131235 4.571930 24 H 6.009490 5.233207 5.887683 4.634644 2.295859 16 17 18 19 20 16 C 0.000000 17 H 1.096226 0.000000 18 H 1.094728 1.766799 0.000000 19 H 1.094830 1.774540 1.771170 0.000000 20 C 2.550235 2.822527 2.778181 3.510968 0.000000 21 H 3.511393 3.837384 3.780987 4.364176 1.094886 22 H 2.778824 3.147365 2.557279 3.781310 1.094714 23 H 2.821139 2.651061 3.145322 3.835999 1.096414 24 H 2.149312 3.075591 2.476826 2.505188 2.148373 21 22 23 24 21 H 0.000000 22 H 1.770959 0.000000 23 H 1.775394 1.765894 0.000000 24 H 2.504713 2.476722 3.074708 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 -2.560086 -0.051089 -0.193784 2 6 0 -1.132432 0.450892 -0.019594 3 6 0 -0.770677 1.775016 -0.375340 4 6 0 0.536606 2.306005 -0.245658 5 6 0 1.550040 1.515299 0.223326 6 6 0 1.257362 0.134097 0.632486 7 6 0 -0.119491 -0.363284 0.447069 8 1 0 -0.309912 -1.400769 0.701502 9 7 0 2.358895 -0.873135 0.020746 10 8 0 3.377457 -0.361228 -0.418374 11 8 0 2.111680 -2.062012 -0.003727 12 1 0 1.500838 0.053043 1.707280 13 1 0 2.570294 1.879734 0.312497 14 1 0 0.729101 3.332627 -0.541117 15 1 0 -1.542111 2.420079 -0.791983 16 6 0 -2.627711 -1.194536 -1.225836 17 1 0 -2.073671 -2.076692 -0.884439 18 1 0 -3.668903 -1.497605 -1.375836 19 1 0 -2.221193 -0.890282 -2.195798 20 6 0 -3.174691 -0.467937 1.156718 21 1 0 -3.157069 0.352339 1.881709 22 1 0 -4.217266 -0.769462 1.013470 23 1 0 -2.643200 -1.322249 1.592369 24 1 0 -3.145788 0.790326 -0.584386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5154720 0.6061668 0.4891914 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 690.7150632487 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= 5.79D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.001476 0.001115 -0.007264 Ang= -0.86 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) = -554.971970254 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224442 0.000252934 -0.000916091 2 6 -0.003689775 0.000772775 -0.000206817 3 6 0.000300572 -0.000306507 0.001800612 4 6 -0.000289234 0.001670873 0.001569614 5 6 0.005206458 -0.001135367 0.000183618 6 6 -0.003847694 -0.002064840 0.001536389 7 6 0.001419716 -0.002749471 -0.000064675 8 1 -0.001297752 -0.001276856 0.000574363 9 7 -0.009159504 -0.028013269 0.012052028 10 8 0.006428422 0.015215176 -0.006433686 11 8 0.007178979 0.016591435 -0.009218967 12 1 -0.001742226 0.002026593 -0.000027660 13 1 -0.000539464 -0.001041554 -0.001664552 14 1 -0.000121521 0.000300502 -0.000284200 15 1 -0.000000053 -0.000229000 -0.000046448 16 6 0.000158020 -0.000463387 0.000303238 17 1 -0.000197932 -0.000121916 -0.000209010 18 1 0.000078529 0.000288412 0.000599743 19 1 -0.000054736 -0.000172443 -0.000149907 20 6 0.000077608 0.000454338 0.000275366 21 1 -0.000059460 0.000217371 -0.000140383 22 1 0.000145543 -0.000300204 0.000614556 23 1 -0.000272258 0.000084900 -0.000095096 24 1 0.000053318 -0.000000493 -0.000052036 ------------------------------------------------------------------- Cartesian Forces: Max 0.028013269 RMS 0.005055767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025616826 RMS 0.003336099 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 3 5 4 7 6 DE= 9.06D-04 DEPred=-2.52D-03 R=-3.60D-01 Trust test=-3.60D-01 RLast= 3.25D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59130. Iteration 1 RMS(Cart)= 0.02363635 RMS(Int)= 0.00070151 Iteration 2 RMS(Cart)= 0.00082836 RMS(Int)= 0.00011028 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87867 -0.00022 -0.00102 0.00000 -0.00102 2.87765 R2 2.91360 0.00019 0.00039 0.00000 0.00039 2.91398 R3 2.91248 0.00020 0.00035 0.00000 0.00035 2.91284 R4 2.07319 0.00006 0.00018 0.00000 0.00018 2.07337 R5 2.67963 0.00197 0.00422 0.00000 0.00421 2.68385 R6 2.60940 -0.00271 -0.00876 0.00000 -0.00876 2.60064 R7 2.67765 -0.00009 0.00174 0.00000 0.00173 2.67938 R8 2.05695 0.00002 0.00051 0.00000 0.00051 2.05746 R9 2.58569 -0.00188 -0.00705 0.00000 -0.00705 2.57863 R10 2.05129 -0.00024 -0.00079 0.00000 -0.00079 2.05050 R11 2.77783 0.00284 0.01833 0.00000 0.01834 2.79616 R12 2.05423 -0.00162 -0.00304 0.00000 -0.00304 2.05119 R13 2.78854 -0.00221 0.01669 0.00000 0.01670 2.80524 R14 3.04833 -0.00669 -0.02144 0.00000 -0.02144 3.02689 R15 2.08815 0.00250 0.00268 0.00000 0.00268 2.09084 R16 2.05048 0.00094 0.00086 0.00000 0.00086 2.05134 R17 2.30852 -0.00995 0.00147 0.00000 0.00147 2.30999 R18 2.29518 -0.00546 -0.00452 0.00000 -0.00452 2.29066 R19 2.07157 0.00016 0.00032 0.00000 0.00032 2.07189 R20 2.06874 -0.00059 -0.00146 0.00000 -0.00146 2.06728 R21 2.06893 0.00006 0.00006 0.00000 0.00006 2.06899 R22 2.06904 0.00011 0.00018 0.00000 0.00018 2.06922 R23 2.06871 -0.00061 -0.00148 0.00000 -0.00148 2.06724 R24 2.07192 0.00025 0.00055 0.00000 0.00055 2.07247 A1 1.94125 -0.00014 -0.00114 0.00000 -0.00114 1.94011 A2 1.94192 -0.00034 -0.00177 0.00000 -0.00177 1.94015 A3 1.86327 0.00016 0.00201 0.00000 0.00201 1.86528 A4 1.94816 0.00047 0.00261 0.00000 0.00261 1.95077 A5 1.88289 -0.00012 -0.00147 0.00000 -0.00147 1.88142 A6 1.88233 -0.00003 -0.00023 0.00000 -0.00024 1.88209 A7 2.11545 0.00016 -0.00061 0.00000 -0.00060 2.11485 A8 2.13157 0.00011 0.00567 0.00000 0.00568 2.13726 A9 2.03558 -0.00027 -0.00477 0.00000 -0.00472 2.03086 A10 2.16801 0.00090 0.00415 0.00000 0.00416 2.17217 A11 2.05851 -0.00049 -0.00258 0.00000 -0.00258 2.05593 A12 2.05649 -0.00041 -0.00151 0.00000 -0.00151 2.05497 A13 2.09226 -0.00115 -0.00164 0.00000 -0.00162 2.09064 A14 2.08646 0.00034 -0.00369 0.00000 -0.00369 2.08277 A15 2.10422 0.00080 0.00542 0.00000 0.00541 2.10964 A16 2.08394 -0.00019 0.00823 0.00000 0.00828 2.09222 A17 2.12884 0.00067 0.00375 0.00000 0.00376 2.13260 A18 2.07036 -0.00048 -0.01228 0.00000 -0.01227 2.05809 A19 2.05727 0.00064 -0.01757 0.00000 -0.01765 2.03962 A20 1.92323 0.00450 0.02633 0.00000 0.02653 1.94976 A21 1.87108 0.00010 0.01975 0.00000 0.01983 1.89091 A22 1.95955 -0.00518 -0.02315 0.00000 -0.02319 1.93637 A23 1.87872 0.00035 -0.00026 0.00000 -0.00031 1.87841 A24 1.74426 -0.00049 -0.00181 0.00000 -0.00154 1.74272 A25 2.12726 0.00000 0.01227 0.00000 0.01232 2.13958 A26 2.11096 0.00117 0.00893 0.00000 0.00892 2.11988 A27 2.04493 -0.00118 -0.02120 0.00000 -0.02121 2.02372 A28 2.03088 -0.00693 -0.01609 0.00000 -0.01546 2.01542 A29 2.07128 -0.01856 -0.04683 0.00000 -0.04620 2.02508 A30 2.18053 0.02562 0.06075 0.00000 0.06138 2.24192 A31 1.94569 0.00035 0.00277 0.00000 0.00277 1.94846 A32 1.91638 -0.00062 -0.00460 0.00000 -0.00461 1.91178 A33 1.95050 0.00037 0.00148 0.00000 0.00148 1.95198 A34 1.87610 0.00002 -0.00004 0.00000 -0.00004 1.87605 A35 1.88797 -0.00019 0.00042 0.00000 0.00042 1.88839 A36 1.88461 0.00006 -0.00010 0.00000 -0.00010 1.88451 A37 1.95107 0.00041 0.00192 0.00000 0.00192 1.95299 A38 1.91731 -0.00063 -0.00463 0.00000 -0.00464 1.91267 A39 1.94508 0.00026 0.00224 0.00000 0.00224 1.94732 A40 1.88423 0.00005 -0.00012 0.00000 -0.00012 1.88411 A41 1.88899 -0.00018 0.00047 0.00000 0.00048 1.88947 A42 1.87449 0.00009 0.00004 0.00000 0.00004 1.87452 D1 2.02277 -0.00003 0.00548 0.00000 0.00546 2.02823 D2 -1.08091 -0.00029 -0.00890 0.00000 -0.00889 -1.08979 D3 -2.07665 0.00023 0.00671 0.00000 0.00670 -2.06995 D4 1.10286 -0.00003 -0.00766 0.00000 -0.00765 1.09521 D5 -0.02710 0.00010 0.00667 0.00000 0.00665 -0.02044 D6 -3.13077 -0.00016 -0.00771 0.00000 -0.00769 -3.13847 D7 1.12161 0.00008 0.00077 0.00000 0.00077 1.12238 D8 -3.08443 -0.00009 -0.00054 0.00000 -0.00054 -3.08497 D9 -0.99358 -0.00019 -0.00278 0.00000 -0.00278 -0.99636 D10 -1.05866 0.00028 0.00200 0.00000 0.00200 -1.05667 D11 1.01848 0.00011 0.00069 0.00000 0.00069 1.01917 D12 3.10933 0.00001 -0.00155 0.00000 -0.00155 3.10778 D13 -3.12367 0.00012 0.00169 0.00000 0.00169 -3.12198 D14 -1.04652 -0.00004 0.00038 0.00000 0.00038 -1.04614 D15 1.04433 -0.00015 -0.00186 0.00000 -0.00186 1.04247 D16 0.99347 0.00013 0.00373 0.00000 0.00373 0.99721 D17 3.08483 0.00003 0.00172 0.00000 0.00172 3.08656 D18 -1.12300 -0.00011 0.00017 0.00000 0.00017 -1.12283 D19 -3.10981 0.00004 0.00286 0.00000 0.00286 -3.10696 D20 -1.01845 -0.00006 0.00085 0.00000 0.00085 -1.01761 D21 1.05690 -0.00019 -0.00071 0.00000 -0.00071 1.05620 D22 -1.04447 0.00015 0.00242 0.00000 0.00242 -1.04205 D23 1.04689 0.00004 0.00042 0.00000 0.00041 1.04730 D24 3.12224 -0.00009 -0.00114 0.00000 -0.00114 3.12110 D25 -3.13686 0.00002 -0.00266 0.00000 -0.00264 -3.13951 D26 -0.01576 -0.00016 0.00168 0.00000 0.00166 -0.01410 D27 -0.03119 0.00027 0.01104 0.00000 0.01108 -0.02011 D28 3.08991 0.00009 0.01538 0.00000 0.01539 3.10530 D29 -3.12564 0.00036 -0.00352 0.00000 -0.00345 -3.12909 D30 0.00689 -0.00013 0.00749 0.00000 0.00748 0.01437 D31 0.05223 0.00010 -0.01730 0.00000 -0.01723 0.03501 D32 -3.09842 -0.00038 -0.00629 0.00000 -0.00630 -3.10472 D33 0.02463 0.00027 -0.00299 0.00000 -0.00302 0.02161 D34 -3.14064 -0.00030 0.00253 0.00000 0.00250 -3.13814 D35 -3.09649 0.00045 -0.00732 0.00000 -0.00732 -3.10381 D36 0.02143 -0.00012 -0.00179 0.00000 -0.00180 0.01963 D37 -0.03751 -0.00113 0.00122 0.00000 0.00119 -0.03632 D38 3.11386 -0.00096 0.01698 0.00000 0.01691 3.13077 D39 3.12801 -0.00054 -0.00429 0.00000 -0.00429 3.12372 D40 -0.00382 -0.00038 0.01147 0.00000 0.01143 0.00762 D41 0.05714 0.00150 -0.00787 0.00000 -0.00789 0.04925 D42 2.33733 -0.00096 -0.03202 0.00000 -0.03185 2.30548 D43 -2.06365 0.00052 -0.01106 0.00000 -0.01118 -2.07483 D44 -3.09390 0.00135 -0.02279 0.00000 -0.02286 -3.11676 D45 -0.81371 -0.00111 -0.04694 0.00000 -0.04682 -0.86053 D46 1.06850 0.00037 -0.02598 0.00000 -0.02615 1.04235 D47 -0.06627 -0.00098 0.01649 0.00000 0.01644 -0.04983 D48 3.08406 -0.00052 0.00602 0.00000 0.00593 3.08999 D49 -2.32974 -0.00299 0.01719 0.00000 0.01732 -2.31241 D50 0.82060 -0.00253 0.00672 0.00000 0.00682 0.82741 D51 2.05059 -0.00012 0.03017 0.00000 0.03018 2.08077 D52 -1.08226 0.00034 0.01970 0.00000 0.01967 -1.06259 D53 0.25816 0.00289 0.09326 0.00000 0.09319 0.35135 D54 -2.85156 -0.00169 0.02296 0.00000 0.02286 -2.82870 D55 2.58899 0.00326 0.07155 0.00000 0.07166 2.66064 D56 -0.52074 -0.00132 0.00124 0.00000 0.00133 -0.51940 D57 -1.70720 0.00147 0.06210 0.00000 0.06210 -1.64510 D58 1.46626 -0.00311 -0.00820 0.00000 -0.00822 1.45803 Item Value Threshold Converged? Maximum Force 0.025617 0.000450 NO RMS Force 0.003336 0.000300 NO Maximum Displacement 0.179131 0.001800 NO RMS Displacement 0.023737 0.001200 NO Predicted change in Energy=-8.300183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017759 0.028629 -0.052866 2 6 0 -0.001152 -0.002767 1.469479 3 6 0 1.204504 0.008678 2.220026 4 6 0 1.268192 -0.021164 3.636149 5 6 0 0.116730 -0.089676 4.365156 6 6 0 -1.192919 -0.085909 3.676522 7 6 0 -1.170266 -0.070763 2.192303 8 1 0 -2.137550 -0.118511 1.701956 9 7 0 -2.152964 -1.245914 4.222727 10 8 0 -1.865715 -1.690909 5.324415 11 8 0 -3.090426 -1.539017 3.512376 12 1 0 -1.760122 0.802857 4.012003 13 1 0 0.120412 -0.124517 5.450034 14 1 0 2.236725 -0.006180 4.125137 15 1 0 2.144360 0.027096 1.670725 16 6 0 -0.581656 -1.263411 -0.643748 17 1 0 -1.643850 -1.367852 -0.392914 18 1 0 -0.502381 -1.237956 -1.734533 19 1 0 -0.056882 -2.155867 -0.287584 20 6 0 -0.691149 1.286538 -0.592354 21 1 0 -0.244500 2.206510 -0.201016 22 1 0 -0.613744 1.311701 -1.683256 23 1 0 -1.758216 1.287911 -0.339125 24 1 0 1.070630 0.079629 -0.357281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522786 0.000000 3 C 2.564137 1.420231 0.000000 4 C 3.895496 2.511181 1.417869 0.000000 5 C 4.420713 2.899378 2.407178 1.364554 0.000000 6 C 3.922652 2.509634 2.806772 2.462293 1.479666 7 C 2.542059 1.376200 2.376260 2.834295 2.525472 8 H 2.783236 2.152124 3.384360 3.917863 3.489304 9 N 4.961571 3.708920 4.105777 3.680814 2.551212 10 O 5.951423 4.602929 4.685304 3.931877 2.722905 11 O 4.982898 4.009627 4.744676 4.617006 3.621280 12 H 4.503715 3.194908 3.553999 3.160848 2.108057 13 H 5.505987 3.984272 3.409685 2.149014 1.085444 14 H 4.730828 3.472841 2.166830 1.085076 2.135172 15 H 2.737371 2.155136 1.088761 2.152415 3.374148 16 C 1.542014 2.528228 3.606907 4.825208 5.191773 17 H 2.196983 2.833799 4.103097 5.150427 5.231883 18 H 2.168592 3.470247 4.483981 5.784439 6.237631 19 H 2.198337 2.779607 3.544637 4.659233 5.093846 20 C 1.541406 2.527757 3.624349 4.840386 5.208026 21 H 2.198612 2.780409 3.576524 4.687707 5.123756 22 H 2.168696 3.470278 4.498833 5.797782 6.251458 23 H 2.195865 2.832697 4.118665 5.164845 5.248183 24 H 1.097181 2.119565 2.581756 3.999584 4.820788 6 7 8 9 10 6 C 0.000000 7 C 1.484470 0.000000 8 H 2.189133 1.085521 0.000000 9 N 1.601760 2.543481 2.761441 0.000000 10 O 2.396712 3.594252 3.958350 1.222395 0.000000 11 O 2.395620 2.754156 2.490669 1.212164 2.192367 12 H 1.106423 2.102962 2.515490 2.096709 2.820007 13 H 2.207187 3.504505 4.375673 2.816391 2.532600 14 H 3.459779 3.917602 5.001870 4.562437 4.594191 15 H 3.895308 3.356839 4.284498 5.157544 5.690491 16 C 4.519390 3.132420 3.038738 5.113892 6.119684 17 H 4.290341 2.930881 2.488588 4.645234 5.730745 18 H 5.575265 4.150717 3.966912 6.181701 7.203651 19 H 4.614048 3.425948 3.526792 5.056133 5.914608 20 C 4.512061 3.134666 3.054521 5.633402 6.727031 21 H 4.603258 3.430887 3.551149 5.927138 6.953315 22 H 5.569199 4.152214 3.978335 6.617494 7.725966 23 H 4.281632 2.932543 2.507575 5.233220 6.400048 24 H 4.628458 3.397736 3.817346 5.755440 6.636158 11 12 13 14 15 11 O 0.000000 12 H 2.739290 0.000000 13 H 4.008093 2.542511 0.000000 14 H 5.577060 4.079476 2.499627 0.000000 15 H 5.766053 4.618264 4.289817 2.456375 0.000000 16 C 4.862433 5.228218 6.238923 5.680331 3.801757 17 H 4.168113 4.912106 6.228847 6.109484 4.533764 18 H 5.858214 6.226517 7.296960 6.584505 4.494594 19 H 4.901284 5.490129 6.089177 5.417923 3.666847 20 C 5.530742 4.751501 6.257808 5.700727 3.840290 21 H 5.993125 4.692215 6.123823 5.456013 3.736296 22 H 6.423016 5.831730 7.313380 6.602985 4.528414 23 H 4.959876 4.378082 6.248085 6.128937 4.567193 24 H 5.908354 5.256126 5.888081 4.632409 2.295313 16 17 18 19 20 16 C 0.000000 17 H 1.096395 0.000000 18 H 1.093958 1.766286 0.000000 19 H 1.094860 1.774973 1.770506 0.000000 20 C 2.552816 2.827225 2.777279 3.513592 0.000000 21 H 3.514262 3.843314 3.779223 4.367268 1.094984 22 H 2.777194 3.147396 2.552603 3.779156 1.093934 23 H 2.826010 2.658768 3.147108 3.841458 1.096704 24 H 2.148457 3.076503 2.471278 2.504712 2.148430 21 22 23 24 21 H 0.000000 22 H 1.770328 0.000000 23 H 1.776016 1.765522 0.000000 24 H 2.505516 2.472514 3.076141 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 -2.548732 -0.041789 -0.190185 2 6 0 -1.118793 0.454422 -0.023078 3 6 0 -0.755002 1.781025 -0.376403 4 6 0 0.552922 2.314217 -0.252339 5 6 0 1.565246 1.525533 0.211542 6 6 0 1.284099 0.133170 0.625900 7 6 0 -0.107485 -0.351817 0.447199 8 1 0 -0.286020 -1.390016 0.709160 9 7 0 2.335129 -0.896958 -0.006402 10 8 0 3.388249 -0.406538 -0.386766 11 8 0 2.002378 -2.062555 -0.008027 12 1 0 1.539652 0.030478 1.697496 13 1 0 2.582534 1.890339 0.312694 14 1 0 0.737702 3.342615 -0.544991 15 1 0 -1.529724 2.428533 -0.783760 16 6 0 -2.623966 -1.185971 -1.221202 17 1 0 -2.072772 -2.071489 -0.883379 18 1 0 -3.667358 -1.482507 -1.363130 19 1 0 -2.223069 -0.884359 -2.194357 20 6 0 -3.157156 -0.452609 1.165167 21 1 0 -3.136414 0.369522 1.888119 22 1 0 -4.200072 -0.750930 1.023666 23 1 0 -2.627753 -1.307897 1.602173 24 1 0 -3.134428 0.800060 -0.580128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5093861 0.6132640 0.4927316 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 691.6462708439 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= 5.91D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Lowest energy guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000527 0.000489 -0.003005 Ang= -0.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000946 -0.000626 0.004262 Ang= 0.51 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) = -554.973773147 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000254356 -0.000012459 -0.000239333 2 6 0.001022426 0.002032972 0.000685792 3 6 -0.000062133 -0.000384682 0.000173947 4 6 0.000600655 0.001612013 -0.001133847 5 6 -0.003965049 -0.000373748 0.001591944 6 6 0.005668899 0.000301023 -0.006480917 7 6 -0.003276847 -0.002149904 0.004850135 8 1 -0.000065113 -0.001216679 -0.000733434 9 7 -0.002255233 -0.009246648 0.013947227 10 8 -0.001880986 0.007219767 -0.013458382 11 8 0.003960425 0.003411297 0.000194625 12 1 0.000348841 0.000786366 0.000323136 13 1 0.000365696 -0.001801072 -0.000222475 14 1 -0.000097448 0.000207609 0.000257820 15 1 -0.000041874 -0.000423140 0.000068775 16 6 0.000020742 -0.000013981 0.000102910 17 1 -0.000025934 0.000055583 -0.000050794 18 1 -0.000033212 -0.000036935 0.000002762 19 1 -0.000000646 -0.000031676 -0.000037294 20 6 -0.000024012 0.000009679 0.000056160 21 1 -0.000005400 0.000017502 -0.000023446 22 1 -0.000009652 0.000037119 0.000013082 23 1 -0.000008050 -0.000046001 -0.000028762 24 1 0.000018260 0.000045997 0.000140369 ------------------------------------------------------------------- Cartesian Forces: Max 0.013947227 RMS 0.003112746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015197108 RMS 0.001640914 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 7 6 8 ITU= 0 -1 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00231 0.00231 0.00455 0.01397 Eigenvalues --- 0.01848 0.02080 0.02107 0.02111 0.02138 Eigenvalues --- 0.02144 0.02148 0.03658 0.04690 0.04710 Eigenvalues --- 0.05284 0.05288 0.05568 0.05570 0.05773 Eigenvalues --- 0.06586 0.07258 0.08427 0.15496 0.15995 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.17014 0.18193 Eigenvalues --- 0.18494 0.19539 0.22038 0.23452 0.24944 Eigenvalues --- 0.25516 0.27086 0.28481 0.28485 0.30034 Eigenvalues --- 0.33730 0.33826 0.34056 0.34066 0.34069 Eigenvalues --- 0.34099 0.34193 0.34196 0.35025 0.35106 Eigenvalues --- 0.35144 0.35150 0.36024 0.41860 0.42274 Eigenvalues --- 0.45531 0.45975 0.46538 0.52226 0.80981 Eigenvalues --- 1.16031 RFO step: Lambda=-9.39605994D-04 EMin= 2.25429524D-03 Quartic linear search produced a step of -0.00056. Iteration 1 RMS(Cart)= 0.02273640 RMS(Int)= 0.00021193 Iteration 2 RMS(Cart)= 0.00031805 RMS(Int)= 0.00005848 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87765 0.00006 0.00000 0.00032 0.00032 2.87797 R2 2.91398 0.00004 0.00000 0.00012 0.00012 2.91410 R3 2.91284 0.00003 0.00000 0.00013 0.00013 2.91296 R4 2.07337 -0.00002 0.00000 -0.00010 -0.00010 2.07327 R5 2.68385 -0.00011 0.00000 -0.00006 -0.00002 2.68383 R6 2.60064 0.00048 0.00000 0.00251 0.00250 2.60314 R7 2.67938 -0.00049 0.00000 0.00022 0.00027 2.67965 R8 2.05746 -0.00008 0.00000 -0.00036 -0.00036 2.05710 R9 2.57863 0.00060 0.00000 0.00212 0.00213 2.58076 R10 2.05050 0.00003 0.00000 0.00023 0.00023 2.05073 R11 2.79616 -0.00239 0.00001 -0.00756 -0.00759 2.78857 R12 2.05119 -0.00016 0.00000 0.00017 0.00017 2.05136 R13 2.80524 -0.00455 0.00001 -0.01143 -0.01147 2.79377 R14 3.02689 -0.00067 -0.00001 0.00645 0.00644 3.03333 R15 2.09084 0.00055 0.00000 0.00128 0.00128 2.09212 R16 2.05134 0.00044 0.00000 0.00100 0.00100 2.05233 R17 2.30999 -0.01520 0.00000 -0.01241 -0.01241 2.29758 R18 2.29066 -0.00401 0.00000 -0.00221 -0.00221 2.28844 R19 2.07189 0.00001 0.00000 0.00000 0.00000 2.07189 R20 2.06728 -0.00001 0.00000 0.00016 0.00016 2.06744 R21 2.06899 0.00001 0.00000 0.00005 0.00005 2.06903 R22 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R23 2.06724 -0.00001 0.00000 0.00014 0.00014 2.06738 R24 2.07247 0.00000 0.00000 -0.00006 -0.00006 2.07241 A1 1.94011 0.00003 0.00000 -0.00028 -0.00029 1.93982 A2 1.94015 0.00001 0.00000 -0.00042 -0.00042 1.93972 A3 1.86528 -0.00007 0.00000 -0.00143 -0.00143 1.86386 A4 1.95077 -0.00007 0.00000 -0.00070 -0.00070 1.95007 A5 1.88142 0.00007 0.00000 0.00181 0.00181 1.88323 A6 1.88209 0.00004 0.00000 0.00112 0.00112 1.88322 A7 2.11485 0.00029 0.00000 0.00128 0.00128 2.11613 A8 2.13726 -0.00056 0.00000 -0.00327 -0.00327 2.13399 A9 2.03086 0.00027 0.00000 0.00171 0.00160 2.03246 A10 2.17217 -0.00036 0.00000 0.00048 0.00043 2.17261 A11 2.05593 0.00022 0.00000 0.00002 0.00002 2.05595 A12 2.05497 0.00014 0.00000 -0.00064 -0.00064 2.05433 A13 2.09064 -0.00047 0.00000 -0.00100 -0.00107 2.08956 A14 2.08277 0.00050 0.00000 0.00286 0.00287 2.08564 A15 2.10964 -0.00003 0.00000 -0.00206 -0.00206 2.10758 A16 2.09222 -0.00080 0.00000 -0.00746 -0.00761 2.08461 A17 2.13260 0.00006 0.00000 0.00025 0.00032 2.13293 A18 2.05809 0.00074 0.00000 0.00728 0.00736 2.06545 A19 2.03962 0.00239 -0.00001 0.01387 0.01370 2.05332 A20 1.94976 -0.00055 0.00001 -0.00374 -0.00378 1.94597 A21 1.89091 -0.00071 0.00001 -0.00840 -0.00840 1.88250 A22 1.93637 -0.00122 -0.00001 0.00346 0.00343 1.93979 A23 1.87841 -0.00015 0.00000 0.00304 0.00316 1.88157 A24 1.74272 -0.00014 0.00000 -0.01266 -0.01274 1.72998 A25 2.13958 -0.00107 0.00000 -0.00949 -0.00966 2.12992 A26 2.11988 -0.00006 0.00000 -0.00123 -0.00117 2.11872 A27 2.02372 0.00114 -0.00001 0.01074 0.01079 2.03451 A28 2.01542 -0.00112 -0.00001 0.00001 0.00000 2.01543 A29 2.02508 -0.00330 -0.00002 -0.00931 -0.00934 2.01575 A30 2.24192 0.00440 0.00002 0.00916 0.00918 2.25109 A31 1.94846 -0.00006 0.00000 -0.00074 -0.00074 1.94772 A32 1.91178 0.00006 0.00000 0.00068 0.00068 1.91246 A33 1.95198 0.00007 0.00000 0.00058 0.00058 1.95256 A34 1.87605 -0.00004 0.00000 -0.00071 -0.00071 1.87534 A35 1.88839 0.00002 0.00000 0.00047 0.00047 1.88886 A36 1.88451 -0.00005 0.00000 -0.00033 -0.00033 1.88418 A37 1.95299 0.00004 0.00000 0.00029 0.00029 1.95328 A38 1.91267 0.00005 0.00000 0.00071 0.00070 1.91338 A39 1.94732 -0.00005 0.00000 -0.00063 -0.00063 1.94669 A40 1.88411 -0.00004 0.00000 -0.00031 -0.00031 1.88380 A41 1.88947 0.00002 0.00000 0.00036 0.00036 1.88983 A42 1.87452 -0.00002 0.00000 -0.00044 -0.00044 1.87408 D1 2.02823 -0.00006 0.00000 -0.00984 -0.00981 2.01842 D2 -1.08979 0.00011 0.00000 0.00537 0.00535 -1.08444 D3 -2.06995 -0.00013 0.00000 -0.01128 -0.01126 -2.08121 D4 1.09521 0.00004 0.00000 0.00393 0.00391 1.09912 D5 -0.02044 -0.00011 0.00000 -0.01100 -0.01098 -0.03143 D6 -3.13847 0.00006 0.00000 0.00420 0.00418 -3.13429 D7 1.12238 0.00004 0.00000 0.00238 0.00238 1.12475 D8 -3.08497 -0.00001 0.00000 0.00147 0.00147 -3.08350 D9 -0.99636 0.00001 0.00000 0.00188 0.00188 -0.99448 D10 -1.05667 0.00006 0.00000 0.00367 0.00367 -1.05300 D11 1.01917 0.00001 0.00000 0.00277 0.00277 1.02193 D12 3.10778 0.00003 0.00000 0.00317 0.00317 3.11095 D13 -3.12198 0.00000 0.00000 0.00157 0.00157 -3.12041 D14 -1.04614 -0.00004 0.00000 0.00067 0.00067 -1.04548 D15 1.04247 -0.00003 0.00000 0.00107 0.00107 1.04354 D16 0.99721 -0.00002 0.00000 -0.00302 -0.00302 0.99419 D17 3.08656 -0.00001 0.00000 -0.00275 -0.00274 3.08381 D18 -1.12283 -0.00004 0.00000 -0.00323 -0.00323 -1.12606 D19 -3.10696 -0.00003 0.00000 -0.00423 -0.00423 -3.11119 D20 -1.01761 -0.00003 0.00000 -0.00396 -0.00396 -1.02157 D21 1.05620 -0.00005 0.00000 -0.00445 -0.00445 1.05174 D22 -1.04205 0.00004 0.00000 -0.00173 -0.00173 -1.04377 D23 1.04730 0.00004 0.00000 -0.00146 -0.00146 1.04585 D24 3.12110 0.00002 0.00000 -0.00194 -0.00194 3.11916 D25 -3.13951 0.00014 0.00000 0.00642 0.00631 -3.13320 D26 -0.01410 -0.00012 0.00000 -0.00410 -0.00411 -0.01821 D27 -0.02011 -0.00003 0.00000 -0.00797 -0.00807 -0.02819 D28 3.10530 -0.00029 0.00001 -0.01849 -0.01849 3.08681 D29 -3.12909 0.00035 0.00000 0.01182 0.01168 -3.11741 D30 0.01437 0.00005 0.00000 -0.00046 -0.00049 0.01388 D31 0.03501 0.00052 -0.00001 0.02634 0.02616 0.06117 D32 -3.10472 0.00022 0.00000 0.01406 0.01399 -3.09073 D33 0.02161 0.00007 0.00000 0.00582 0.00590 0.02751 D34 -3.13814 -0.00023 0.00000 -0.00640 -0.00626 3.13878 D35 -3.10381 0.00033 0.00000 0.01633 0.01630 -3.08751 D36 0.01963 0.00003 0.00000 0.00411 0.00414 0.02377 D37 -0.03632 -0.00057 0.00000 -0.02134 -0.02114 -0.05746 D38 3.13077 -0.00060 0.00001 -0.02513 -0.02496 3.10581 D39 3.12372 -0.00027 0.00000 -0.00898 -0.00888 3.11484 D40 0.00762 -0.00030 0.00000 -0.01276 -0.01269 -0.00508 D41 0.04925 0.00110 0.00000 0.03828 0.03834 0.08759 D42 2.30548 0.00100 -0.00001 0.05252 0.05250 2.35798 D43 -2.07483 0.00018 0.00000 0.03123 0.03129 -2.04354 D44 -3.11676 0.00112 -0.00001 0.04181 0.04191 -3.07484 D45 -0.86053 0.00102 -0.00002 0.05606 0.05607 -0.80445 D46 1.04235 0.00020 -0.00001 0.03477 0.03486 1.07721 D47 -0.04983 -0.00107 0.00001 -0.04175 -0.04176 -0.09159 D48 3.08999 -0.00079 0.00000 -0.03011 -0.03015 3.05984 D49 -2.31241 -0.00127 0.00001 -0.05241 -0.05242 -2.36484 D50 0.82741 -0.00099 0.00000 -0.04077 -0.04082 0.78659 D51 2.08077 -0.00047 0.00001 -0.04079 -0.04075 2.04002 D52 -1.06259 -0.00018 0.00001 -0.02915 -0.02914 -1.09174 D53 0.35135 -0.00070 0.00004 0.00003 0.00018 0.35153 D54 -2.82870 -0.00113 0.00001 -0.00344 -0.00332 -2.83202 D55 2.66064 0.00106 0.00003 0.01909 0.01903 2.67967 D56 -0.51940 0.00062 0.00000 0.01562 0.01553 -0.50387 D57 -1.64510 0.00038 0.00002 0.01751 0.01752 -1.62758 D58 1.45803 -0.00005 0.00000 0.01405 0.01403 1.47206 Item Value Threshold Converged? Maximum Force 0.015197 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.103414 0.001800 NO RMS Displacement 0.022779 0.001200 NO Predicted change in Energy=-4.817284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018886 0.035736 -0.054244 2 6 0 0.002147 0.001301 1.468228 3 6 0 1.207833 0.014238 2.218687 4 6 0 1.272548 -0.025625 3.634660 5 6 0 0.120584 -0.113241 4.362933 6 6 0 -1.180656 -0.091584 3.667346 7 6 0 -1.168299 -0.088772 2.188999 8 1 0 -2.133439 -0.152085 1.695037 9 7 0 -2.170397 -1.220178 4.235901 10 8 0 -1.898972 -1.644539 5.342465 11 8 0 -3.108905 -1.497753 3.522699 12 1 0 -1.730146 0.809000 4.003025 13 1 0 0.124687 -0.179241 5.446449 14 1 0 2.240150 -0.014624 4.125864 15 1 0 2.147503 0.032125 1.669425 16 6 0 -0.565355 -1.262704 -0.646452 17 1 0 -1.626448 -1.378728 -0.396046 18 1 0 -0.486753 -1.235872 -1.737336 19 1 0 -0.030743 -2.149715 -0.291243 20 6 0 -0.708034 1.284997 -0.590035 21 1 0 -0.275706 2.210236 -0.195050 22 1 0 -0.630467 1.315755 -1.680857 23 1 0 -1.775205 1.268933 -0.337891 24 1 0 1.071007 0.101476 -0.358231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522954 0.000000 3 C 2.565205 1.420223 0.000000 4 C 3.896595 2.511587 1.418011 0.000000 5 C 4.420859 2.899390 2.407519 1.365679 0.000000 6 C 3.912205 2.498754 2.795477 2.454309 1.475648 7 C 2.541073 1.377522 2.378549 2.837545 2.527411 8 H 2.779886 2.153067 3.386144 3.921592 3.492821 9 N 4.977512 3.724509 4.123757 3.693551 2.547556 10 O 5.968750 4.618739 4.707628 3.949179 2.717160 11 O 4.992914 4.018291 4.756132 4.623509 3.612820 12 H 4.485363 3.174651 3.528063 3.138226 2.098872 13 H 5.505909 3.984200 3.410144 2.150294 1.085532 14 H 4.733906 3.474470 2.168833 1.085199 2.135062 15 H 2.738989 2.154990 1.088572 2.151983 3.374095 16 C 1.542075 2.528170 3.603304 4.820391 5.185143 17 H 2.196511 2.834135 4.100040 5.146033 5.225080 18 H 2.169206 3.470629 4.481575 5.780846 6.232370 19 H 2.198825 2.779153 3.537868 4.650058 5.082467 20 C 1.541472 2.527584 3.629641 4.846492 5.212827 21 H 2.198877 2.779045 3.584609 4.697111 5.131355 22 H 2.169326 3.470551 4.503303 5.803058 6.255677 23 H 2.195448 2.833362 4.124181 5.171638 5.253777 24 H 1.097127 2.118596 2.582022 3.999993 4.820663 6 7 8 9 10 6 C 0.000000 7 C 1.478401 0.000000 8 H 2.191223 1.086049 0.000000 9 N 1.605168 2.544423 2.756479 0.000000 10 O 2.394508 3.591468 3.947926 1.215828 0.000000 11 O 2.390895 2.744073 2.470365 1.210992 2.190213 12 H 1.107100 2.100561 2.532418 2.089406 2.800438 13 H 2.208350 3.505849 4.378694 2.795780 2.500621 14 H 3.452257 3.921030 5.005607 4.573663 4.611840 15 H 3.883766 3.358440 4.284980 5.176806 5.716326 16 C 4.512092 3.127530 3.029015 5.139585 6.147475 17 H 4.285630 2.925123 2.476756 4.666471 5.751124 18 H 5.567898 4.146860 3.958201 6.206002 7.230833 19 H 4.607453 3.419520 3.515275 5.092856 5.956856 20 C 4.499293 3.134025 3.052628 5.630636 6.722728 21 H 4.586438 3.430138 3.550234 5.915312 6.939622 22 H 5.557570 4.151836 3.976196 6.618939 7.726544 23 H 4.271583 2.932042 2.506077 5.222205 6.385145 24 H 4.616549 3.396920 3.814272 5.775769 6.660876 11 12 13 14 15 11 O 0.000000 12 H 2.729982 0.000000 13 H 3.986904 2.549607 0.000000 14 H 5.583536 4.056685 2.499245 0.000000 15 H 5.779704 4.591883 4.289799 2.458631 0.000000 16 C 4.889449 5.221717 6.226836 5.674819 3.794663 17 H 4.191468 4.914136 6.216107 6.104018 4.527625 18 H 5.883216 6.219266 7.286775 6.580621 4.489225 19 H 4.944318 5.484770 6.068610 5.406145 3.653683 20 C 5.515656 4.729428 6.267101 5.711437 3.850836 21 H 5.966394 4.658615 6.139742 5.472645 3.753981 22 H 6.413694 5.811420 7.321458 6.612742 4.537533 23 H 4.933301 4.365447 6.258226 6.139683 4.576751 24 H 5.923750 5.231405 5.888007 4.635459 2.296746 16 17 18 19 20 16 C 0.000000 17 H 1.096395 0.000000 18 H 1.094041 1.765891 0.000000 19 H 1.094885 1.775297 1.770379 0.000000 20 C 2.552317 2.824278 2.778497 3.513581 0.000000 21 H 3.514110 3.839995 3.781381 4.367887 1.094982 22 H 2.778972 3.146896 2.556295 3.781558 1.094009 23 H 2.822788 2.652474 3.145250 3.838291 1.096672 24 H 2.149823 3.077125 2.473266 2.507230 2.149289 21 22 23 24 21 H 0.000000 22 H 1.770190 0.000000 23 H 1.776218 1.765268 0.000000 24 H 2.507415 2.473626 3.076409 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 -2.554302 -0.040174 -0.177186 2 6 0 -1.123993 0.456973 -0.014549 3 6 0 -0.765013 1.789999 -0.348031 4 6 0 0.544660 2.321340 -0.233190 5 6 0 1.565029 1.520841 0.194746 6 6 0 1.275707 0.132236 0.601692 7 6 0 -0.104871 -0.363272 0.416908 8 1 0 -0.280387 -1.409798 0.648167 9 7 0 2.346373 -0.895252 -0.010280 10 8 0 3.400470 -0.403231 -0.363879 11 8 0 2.009574 -2.058462 -0.013660 12 1 0 1.530352 0.032767 1.674507 13 1 0 2.588219 1.876276 0.266358 14 1 0 0.729199 3.353209 -0.513988 15 1 0 -1.543054 2.442065 -0.741035 16 6 0 -2.637791 -1.157248 -1.236984 17 1 0 -2.081069 -2.049615 -0.927428 18 1 0 -3.681747 -1.453611 -1.375736 19 1 0 -2.248190 -0.829774 -2.206388 20 6 0 -3.143350 -0.490446 1.174263 21 1 0 -3.113477 0.310515 1.920288 22 1 0 -4.187880 -0.786515 1.039519 23 1 0 -2.606772 -1.357241 1.578540 24 1 0 -3.146605 0.810549 -0.536539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5129147 0.6119095 0.4914560 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 691.8790252204 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= 5.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005174 -0.000780 -0.000803 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) = -554.974480508 A.U. after 14 cycles NFock= 14 Conv=0.32D-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 0.000080859 -0.000015672 -0.000013150 2 6 0.000258019 0.000840279 0.000363669 3 6 -0.000061472 -0.000120158 0.000594209 4 6 0.000443303 0.001019075 -0.000810645 5 6 -0.001202379 0.000343382 -0.000329378 6 6 0.002084699 -0.002072794 -0.002031435 7 6 -0.000707473 -0.000214598 0.002647966 8 1 0.000110785 -0.000796798 0.000142559 9 7 -0.001743351 -0.003950991 0.006881011 10 8 -0.000941811 0.003291728 -0.006484456 11 8 0.001490461 0.001261669 -0.000048388 12 1 0.000330196 0.001265242 -0.000317889 13 1 -0.000185807 -0.000904536 -0.000381569 14 1 0.000008571 0.000016290 -0.000116829 15 1 0.000012551 -0.000022386 -0.000040337 16 6 0.000112648 -0.000003829 -0.000014424 17 1 -0.000044451 0.000006748 -0.000013993 18 1 -0.000012990 0.000024054 0.000039421 19 1 -0.000012230 -0.000003237 -0.000016755 20 6 -0.000011694 0.000072667 -0.000010147 21 1 -0.000012954 0.000002696 -0.000007650 22 1 0.000036930 -0.000032652 0.000051459 23 1 -0.000001609 -0.000027166 0.000027540 24 1 -0.000030801 0.000020990 -0.000110791 ------------------------------------------------------------------- Cartesian Forces: Max 0.006881011 RMS 0.001454380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007259351 RMS 0.000792211 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 Update second derivatives using D2CorX and points 3 4 7 6 8 9 DE= -7.07D-04 DEPred=-4.82D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.7838D-01 4.9385D-01 Trust test= 1.47D+00 RLast= 1.65D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00231 0.00231 0.00454 0.00957 Eigenvalues --- 0.01423 0.02083 0.02110 0.02114 0.02141 Eigenvalues --- 0.02147 0.02175 0.03666 0.04473 0.04699 Eigenvalues --- 0.05284 0.05287 0.05566 0.05567 0.05777 Eigenvalues --- 0.06725 0.07483 0.08226 0.15967 0.15992 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16125 0.17001 0.18206 Eigenvalues --- 0.19422 0.21428 0.22097 0.23425 0.24990 Eigenvalues --- 0.25491 0.26746 0.28481 0.28486 0.30034 Eigenvalues --- 0.33795 0.33829 0.34056 0.34066 0.34069 Eigenvalues --- 0.34111 0.34193 0.34196 0.35028 0.35079 Eigenvalues --- 0.35148 0.35194 0.36044 0.41839 0.42125 Eigenvalues --- 0.45502 0.46065 0.46567 0.49260 0.79987 Eigenvalues --- 1.04772 RFO step: Lambda=-3.21479223D-04 EMin= 2.20649513D-03 Quartic linear search produced a step of 0.97544. Iteration 1 RMS(Cart)= 0.04442767 RMS(Int)= 0.00082908 Iteration 2 RMS(Cart)= 0.00134123 RMS(Int)= 0.00013607 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00013607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87797 0.00007 0.00031 0.00042 0.00073 2.87870 R2 2.91410 -0.00003 0.00011 -0.00028 -0.00016 2.91394 R3 2.91296 -0.00001 0.00012 -0.00016 -0.00004 2.91292 R4 2.07327 0.00000 -0.00010 0.00000 -0.00010 2.07317 R5 2.68383 -0.00036 -0.00002 -0.00143 -0.00136 2.68247 R6 2.60314 0.00027 0.00244 0.00116 0.00359 2.60673 R7 2.67965 -0.00097 0.00026 -0.00284 -0.00249 2.67717 R8 2.05710 0.00003 -0.00035 0.00024 -0.00011 2.05700 R9 2.58076 0.00053 0.00207 0.00180 0.00388 2.58464 R10 2.05073 -0.00004 0.00023 -0.00024 -0.00001 2.05072 R11 2.78857 -0.00103 -0.00741 -0.00196 -0.00945 2.77912 R12 2.05136 -0.00033 0.00016 -0.00115 -0.00098 2.05037 R13 2.79377 -0.00268 -0.01119 -0.00555 -0.01682 2.77695 R14 3.03333 0.00043 0.00628 0.00975 0.01604 3.04937 R15 2.09212 0.00077 0.00125 0.00333 0.00458 2.09670 R16 2.05233 -0.00012 0.00097 -0.00162 -0.00065 2.05169 R17 2.29758 -0.00726 -0.01211 -0.00344 -0.01554 2.28204 R18 2.28844 -0.00142 -0.00216 0.00065 -0.00151 2.28693 R19 2.07189 0.00004 0.00000 0.00019 0.00019 2.07208 R20 2.06744 -0.00004 0.00015 -0.00012 0.00004 2.06748 R21 2.06903 -0.00001 0.00005 -0.00008 -0.00004 2.06900 R22 2.06922 -0.00001 0.00000 -0.00006 -0.00006 2.06915 R23 2.06738 -0.00005 0.00014 -0.00016 -0.00002 2.06736 R24 2.07241 0.00001 -0.00006 0.00000 -0.00006 2.07235 A1 1.93982 0.00005 -0.00028 0.00059 0.00031 1.94013 A2 1.93972 -0.00009 -0.00041 -0.00104 -0.00146 1.93827 A3 1.86386 0.00006 -0.00139 0.00265 0.00126 1.86511 A4 1.95007 0.00002 -0.00068 -0.00039 -0.00107 1.94900 A5 1.88323 -0.00004 0.00176 -0.00089 0.00087 1.88410 A6 1.88322 0.00000 0.00109 -0.00082 0.00028 1.88349 A7 2.11613 -0.00007 0.00125 -0.00087 0.00045 2.11659 A8 2.13399 -0.00006 -0.00319 0.00075 -0.00238 2.13161 A9 2.03246 0.00013 0.00156 0.00035 0.00169 2.03414 A10 2.17261 -0.00035 0.00042 -0.00144 -0.00115 2.17146 A11 2.05595 0.00014 0.00002 0.00026 0.00031 2.05626 A12 2.05433 0.00021 -0.00063 0.00117 0.00057 2.05490 A13 2.08956 -0.00032 -0.00105 -0.00119 -0.00244 2.08712 A14 2.08564 0.00004 0.00280 -0.00148 0.00137 2.08701 A15 2.10758 0.00028 -0.00200 0.00264 0.00066 2.10824 A16 2.08461 0.00025 -0.00742 0.00277 -0.00499 2.07962 A17 2.13293 0.00008 0.00032 0.00179 0.00227 2.13519 A18 2.06545 -0.00033 0.00718 -0.00473 0.00262 2.06807 A19 2.05332 0.00012 0.01336 -0.00371 0.00897 2.06229 A20 1.94597 0.00086 -0.00369 0.01488 0.01091 1.95689 A21 1.88250 -0.00025 -0.00820 -0.00745 -0.01551 1.86699 A22 1.93979 -0.00041 0.00334 0.00977 0.01283 1.95263 A23 1.88157 -0.00022 0.00308 -0.01166 -0.00826 1.87331 A24 1.72998 -0.00022 -0.01243 -0.00410 -0.01655 1.71343 A25 2.12992 0.00015 -0.00943 0.00211 -0.00772 2.12220 A26 2.11872 0.00003 -0.00114 0.00139 0.00035 2.11906 A27 2.03451 -0.00018 0.01053 -0.00356 0.00707 2.04158 A28 2.01543 -0.00052 0.00000 0.00059 0.00059 2.01601 A29 2.01575 -0.00128 -0.00911 0.00119 -0.00793 2.00782 A30 2.25109 0.00179 0.00895 -0.00185 0.00709 2.25818 A31 1.94772 0.00000 -0.00072 -0.00002 -0.00073 1.94699 A32 1.91246 -0.00003 0.00066 -0.00050 0.00016 1.91262 A33 1.95256 0.00004 0.00057 0.00036 0.00093 1.95349 A34 1.87534 0.00000 -0.00070 -0.00019 -0.00088 1.87446 A35 1.88886 -0.00001 0.00046 0.00016 0.00062 1.88948 A36 1.88418 0.00000 -0.00033 0.00018 -0.00014 1.88403 A37 1.95328 0.00004 0.00028 0.00031 0.00059 1.95388 A38 1.91338 -0.00006 0.00069 -0.00076 -0.00007 1.91330 A39 1.94669 -0.00005 -0.00061 -0.00049 -0.00111 1.94558 A40 1.88380 0.00001 -0.00030 0.00020 -0.00010 1.88370 A41 1.88983 0.00001 0.00035 0.00018 0.00053 1.89036 A42 1.87408 0.00005 -0.00043 0.00061 0.00018 1.87426 D1 2.01842 0.00002 -0.00957 0.00051 -0.00903 2.00939 D2 -1.08444 -0.00003 0.00522 -0.00713 -0.00194 -1.08639 D3 -2.08121 0.00001 -0.01098 -0.00033 -0.01128 -2.09248 D4 1.09912 -0.00004 0.00381 -0.00797 -0.00420 1.09492 D5 -0.03143 0.00000 -0.01071 -0.00031 -0.01099 -0.04242 D6 -3.13429 -0.00005 0.00408 -0.00795 -0.00391 -3.13820 D7 1.12475 -0.00003 0.00232 -0.00364 -0.00133 1.12343 D8 -3.08350 -0.00006 0.00144 -0.00421 -0.00278 -3.08628 D9 -0.99448 -0.00005 0.00183 -0.00409 -0.00226 -0.99674 D10 -1.05300 0.00003 0.00358 -0.00243 0.00115 -1.05185 D11 1.02193 0.00000 0.00270 -0.00300 -0.00030 1.02163 D12 3.11095 0.00001 0.00309 -0.00288 0.00022 3.11117 D13 -3.12041 0.00005 0.00153 -0.00064 0.00089 -3.11952 D14 -1.04548 0.00002 0.00065 -0.00121 -0.00056 -1.04604 D15 1.04354 0.00003 0.00105 -0.00109 -0.00004 1.04350 D16 0.99419 0.00000 -0.00294 0.00277 -0.00017 0.99402 D17 3.08381 0.00000 -0.00268 0.00271 0.00003 3.08384 D18 -1.12606 0.00000 -0.00315 0.00267 -0.00048 -1.12655 D19 -3.11119 0.00002 -0.00413 0.00247 -0.00166 -3.11285 D20 -1.02157 0.00002 -0.00386 0.00240 -0.00146 -1.02303 D21 1.05174 0.00001 -0.00434 0.00237 -0.00197 1.04977 D22 -1.04377 -0.00002 -0.00168 0.00064 -0.00105 -1.04482 D23 1.04585 -0.00002 -0.00142 0.00057 -0.00084 1.04500 D24 3.11916 -0.00003 -0.00190 0.00054 -0.00136 3.11780 D25 -3.13320 -0.00003 0.00615 -0.00055 0.00537 -3.12783 D26 -0.01821 -0.00004 -0.00400 -0.00133 -0.00534 -0.02355 D27 -0.02819 0.00002 -0.00788 0.00667 -0.00142 -0.02961 D28 3.08681 0.00000 -0.01803 0.00589 -0.01213 3.07468 D29 -3.11741 0.00013 0.01140 0.01118 0.02229 -3.09511 D30 0.01388 -0.00003 -0.00047 0.00403 0.00349 0.01737 D31 0.06117 0.00009 0.02552 0.00391 0.02908 0.09025 D32 -3.09073 -0.00008 0.01365 -0.00324 0.01028 -3.08045 D33 0.02751 0.00004 0.00575 -0.00519 0.00073 0.02823 D34 3.13878 -0.00005 -0.00611 -0.00617 -0.01197 3.12682 D35 -3.08751 0.00005 0.01590 -0.00440 0.01143 -3.07608 D36 0.02377 -0.00004 0.00403 -0.00538 -0.00126 0.02250 D37 -0.05746 -0.00017 -0.02063 -0.00683 -0.02703 -0.08450 D38 3.10581 -0.00013 -0.02434 0.00211 -0.02189 3.08392 D39 3.11484 -0.00008 -0.00866 -0.00576 -0.01420 3.10064 D40 -0.00508 -0.00003 -0.01238 0.00317 -0.00905 -0.01413 D41 0.08759 0.00027 0.03740 0.01609 0.05360 0.14119 D42 2.35798 0.00067 0.05121 0.04212 0.09338 2.45137 D43 -2.04354 0.00068 0.03052 0.04038 0.07099 -1.97255 D44 -3.07484 0.00023 0.04088 0.00757 0.04866 -3.02619 D45 -0.80445 0.00063 0.05470 0.03360 0.08844 -0.71601 D46 1.07721 0.00064 0.03401 0.03187 0.06604 1.14325 D47 -0.09159 -0.00021 -0.04073 -0.01478 -0.05549 -0.14708 D48 3.05984 -0.00006 -0.02941 -0.00798 -0.03745 3.02239 D49 -2.36484 -0.00119 -0.05113 -0.04312 -0.09430 -2.45913 D50 0.78659 -0.00104 -0.03982 -0.03632 -0.07626 0.71033 D51 2.04002 -0.00064 -0.03975 -0.03690 -0.07659 1.96343 D52 -1.09174 -0.00048 -0.02843 -0.03010 -0.05856 -1.15029 D53 0.35153 -0.00006 0.00017 0.02305 0.02335 0.37487 D54 -2.83202 -0.00029 -0.00324 0.02136 0.01825 -2.81377 D55 2.67967 0.00052 0.01856 0.04017 0.05862 2.73829 D56 -0.50387 0.00030 0.01515 0.03848 0.05352 -0.45035 D57 -1.62758 0.00003 0.01709 0.02837 0.04544 -1.58214 D58 1.47206 -0.00020 0.01368 0.02668 0.04034 1.51240 Item Value Threshold Converged? Maximum Force 0.007259 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.195285 0.001800 NO RMS Displacement 0.044419 0.001200 NO Predicted change in Energy=-4.142481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022264 0.045149 -0.056539 2 6 0 0.010556 -0.003127 1.465992 3 6 0 1.217212 0.020393 2.213264 4 6 0 1.284656 -0.037489 3.627169 5 6 0 0.132003 -0.155746 4.353877 6 6 0 -1.162137 -0.112394 3.656646 7 6 0 -1.158988 -0.124889 2.187204 8 1 0 -2.122339 -0.207559 1.693368 9 7 0 -2.215777 -1.172578 4.264703 10 8 0 -1.990545 -1.541198 5.392396 11 8 0 -3.146290 -1.443175 3.539798 12 1 0 -1.672195 0.819000 3.978192 13 1 0 0.134775 -0.256645 5.434182 14 1 0 2.252407 -0.027923 4.118095 15 1 0 2.155402 0.051541 1.662178 16 6 0 -0.533015 -1.261077 -0.659173 17 1 0 -1.590174 -1.404158 -0.405699 18 1 0 -0.460634 -1.221459 -1.750118 19 1 0 0.023945 -2.138914 -0.315763 20 6 0 -0.738311 1.280632 -0.577285 21 1 0 -0.329040 2.212952 -0.174560 22 1 0 -0.665355 1.324238 -1.667978 23 1 0 -1.803712 1.233340 -0.321744 24 1 0 1.071110 0.140222 -0.363876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523341 0.000000 3 C 2.565252 1.419503 0.000000 4 C 3.894890 2.509024 1.416696 0.000000 5 C 4.416352 2.894464 2.406434 1.367734 0.000000 6 C 3.900688 2.487190 2.786088 2.448117 1.470649 7 C 2.541387 1.379422 2.380780 2.837699 2.522317 8 H 2.779453 2.154701 3.387456 3.921241 3.487557 9 N 5.016454 3.762573 4.173367 3.734690 2.560072 10 O 6.021527 4.667624 4.778614 4.012993 2.739199 11 O 5.018813 4.042287 4.789768 4.649395 3.614887 12 H 4.443995 3.133479 3.478709 3.098348 2.084802 13 H 5.500160 3.978220 3.409213 2.153033 1.085011 14 H 4.733545 3.472775 2.168489 1.085192 2.137299 15 H 2.739399 2.154494 1.088516 2.151120 3.373774 16 C 1.541988 2.528682 3.599493 4.813920 5.176357 17 H 2.195987 2.833452 4.095086 5.137749 5.213252 18 H 2.169262 3.471270 4.479482 5.776075 6.224606 19 H 2.199393 2.781441 3.533054 4.642423 5.074462 20 C 1.541451 2.526622 3.633103 4.848430 5.209317 21 H 2.199254 2.778082 3.591645 4.703365 5.131279 22 H 2.169245 3.469945 4.506452 5.804776 6.252109 23 H 2.194612 2.831328 4.125953 5.171745 5.247665 24 H 1.097074 2.119844 2.584058 4.000703 4.819409 6 7 8 9 10 6 C 0.000000 7 C 1.469499 0.000000 8 H 2.187580 1.085705 0.000000 9 N 1.613654 2.555476 2.748046 0.000000 10 O 2.395949 3.601483 3.934307 1.207602 0.000000 11 O 2.391965 2.741671 2.446329 1.210192 2.185743 12 H 1.109525 2.088527 2.544971 2.084215 2.769811 13 H 2.205091 3.497721 4.369287 2.780596 2.483709 14 H 3.446619 3.921143 5.004996 4.614802 4.681506 15 H 3.874382 3.360351 4.285695 5.232476 5.800019 16 C 4.510162 3.128039 3.028250 5.204236 6.230919 17 H 4.284217 2.923286 2.474092 4.717803 5.813518 18 H 5.563742 4.146404 3.955610 6.265858 7.311523 19 H 4.614499 3.423517 3.517566 5.189491 6.082640 20 C 4.477312 3.129673 3.047312 5.625477 6.720707 21 H 4.558445 3.425236 3.544566 5.893101 6.917026 22 H 5.537357 4.148019 3.970875 6.620770 7.734063 23 H 4.248554 2.924940 2.497677 5.195550 6.354870 24 H 4.606061 3.398768 3.814619 5.826732 6.733169 11 12 13 14 15 11 O 0.000000 12 H 2.735431 0.000000 13 H 3.970131 2.557745 0.000000 14 H 5.610998 4.017382 2.503750 0.000000 15 H 5.819585 4.539099 4.290213 2.459116 0.000000 16 C 4.949114 5.208609 6.211586 5.665822 3.786716 17 H 4.241459 4.916062 6.196487 6.092961 4.519349 18 H 5.936760 6.200394 7.273208 6.574272 4.484188 19 H 5.039821 5.483082 6.051206 5.392719 3.640529 20 C 5.492528 4.673073 6.266039 5.718681 3.859979 21 H 5.924578 4.581759 6.145895 5.487465 3.770644 22 H 6.398011 5.757450 7.319841 6.619691 4.546028 23 H 4.886487 4.321855 6.253677 6.144515 4.583359 24 H 5.960896 5.180735 5.886570 4.638081 2.299662 16 17 18 19 20 16 C 0.000000 17 H 1.096497 0.000000 18 H 1.094061 1.765417 0.000000 19 H 1.094866 1.775763 1.770286 0.000000 20 C 2.551301 2.821915 2.777247 3.513221 0.000000 21 H 3.513593 3.837625 3.780857 4.368441 1.094948 22 H 2.778318 3.145279 2.555236 3.781142 1.093999 23 H 2.819689 2.647459 3.141679 3.835682 1.096638 24 H 2.150361 3.077221 2.474285 2.508651 2.149438 21 22 23 24 21 H 0.000000 22 H 1.770090 0.000000 23 H 1.776503 1.765350 0.000000 24 H 2.508480 2.473436 3.075920 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 -2.566396 -0.048317 -0.149343 2 6 0 -1.136321 0.456927 -0.007283 3 6 0 -0.798199 1.804014 -0.300571 4 6 0 0.509963 2.339746 -0.207137 5 6 0 1.548057 1.527011 0.156898 6 6 0 1.266941 0.137488 0.548058 7 6 0 -0.097631 -0.373819 0.358488 8 1 0 -0.257673 -1.431286 0.545316 9 7 0 2.377316 -0.888897 -0.015397 10 8 0 3.443121 -0.397430 -0.299688 11 8 0 2.035022 -2.049345 -0.042968 12 1 0 1.505438 0.050531 1.628152 13 1 0 2.574495 1.876955 0.191714 14 1 0 0.682429 3.379877 -0.464088 15 1 0 -1.590951 2.461526 -0.652834 16 6 0 -2.671800 -1.117236 -1.255702 17 1 0 -2.096019 -2.015771 -1.003875 18 1 0 -3.716267 -1.420546 -1.374284 19 1 0 -2.317628 -0.742334 -2.221487 20 6 0 -3.106453 -0.568096 1.197594 21 1 0 -3.060476 0.196914 1.979615 22 1 0 -4.151748 -0.869697 1.082574 23 1 0 -2.547853 -1.446742 1.541924 24 1 0 -3.179067 0.810745 -0.449709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5142829 0.6072922 0.4870724 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 691.3789397015 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= 5.81D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.008514 -0.002109 -0.003508 Ang= -1.08 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) = -554.974925121 A.U. after 14 cycles NFock= 14 Conv=0.91D-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 0.000077266 -0.000124507 0.000182940 2 6 -0.000601080 -0.000069547 -0.000224155 3 6 0.000156206 0.000016065 0.000386463 4 6 -0.000365975 0.000025345 -0.000026355 5 6 0.001129296 0.000450116 -0.000656839 6 6 -0.001951651 -0.003656573 0.002580927 7 6 0.001052679 0.001104018 -0.001000480 8 1 -0.000179572 -0.000282567 0.000248397 9 7 -0.000490520 0.001627125 -0.002952823 10 8 0.001365034 -0.000412377 0.002834533 11 8 -0.000356988 -0.000025320 -0.000727188 12 1 0.000541524 0.001104793 -0.000701586 13 1 -0.000334953 -0.000041254 0.000193172 14 1 -0.000023851 -0.000148242 -0.000066532 15 1 -0.000021359 0.000375884 -0.000058147 16 6 0.000002190 0.000012960 -0.000107163 17 1 -0.000007446 -0.000064105 0.000050289 18 1 0.000023439 0.000034658 0.000029427 19 1 -0.000013740 0.000028856 0.000042908 20 6 -0.000051294 0.000068081 -0.000062681 21 1 -0.000008562 0.000002426 0.000030552 22 1 0.000032075 -0.000013635 0.000031912 23 1 0.000004672 0.000022368 -0.000028146 24 1 0.000022614 -0.000034568 0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003656573 RMS 0.000871900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003027637 RMS 0.000390825 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 7 6 8 9 10 DE= -4.45D-04 DEPred=-4.14D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 3.0000D-01 8.2998D-01 Trust test= 1.07D+00 RLast= 2.77D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00218 0.00231 0.00231 0.00455 0.00805 Eigenvalues --- 0.01421 0.02086 0.02113 0.02119 0.02145 Eigenvalues --- 0.02149 0.02193 0.03682 0.04191 0.04697 Eigenvalues --- 0.05283 0.05285 0.05569 0.05569 0.05770 Eigenvalues --- 0.07004 0.07509 0.08054 0.15945 0.15988 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16020 0.16074 0.16977 0.18185 Eigenvalues --- 0.19419 0.20660 0.22016 0.23413 0.24982 Eigenvalues --- 0.25836 0.27684 0.28482 0.28485 0.30039 Eigenvalues --- 0.33826 0.34041 0.34056 0.34067 0.34069 Eigenvalues --- 0.34188 0.34193 0.34423 0.34942 0.35029 Eigenvalues --- 0.35147 0.35251 0.35878 0.41978 0.42364 Eigenvalues --- 0.45623 0.46016 0.46494 0.50341 0.80571 Eigenvalues --- 1.12792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.28687248D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11035 -0.11035 Iteration 1 RMS(Cart)= 0.01212090 RMS(Int)= 0.00008201 Iteration 2 RMS(Cart)= 0.00012219 RMS(Int)= 0.00001604 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87870 -0.00017 0.00008 -0.00056 -0.00048 2.87822 R2 2.91394 -0.00001 -0.00002 -0.00004 -0.00006 2.91387 R3 2.91292 0.00008 0.00000 0.00030 0.00030 2.91322 R4 2.07317 0.00002 -0.00001 0.00004 0.00003 2.07320 R5 2.68247 0.00013 -0.00015 0.00026 0.00010 2.68257 R6 2.60673 -0.00043 0.00040 -0.00066 -0.00026 2.60647 R7 2.67717 -0.00019 -0.00027 -0.00042 -0.00070 2.67647 R8 2.05700 0.00002 -0.00001 0.00003 0.00002 2.05701 R9 2.58464 -0.00032 0.00043 -0.00045 -0.00002 2.58463 R10 2.05072 -0.00005 0.00000 -0.00011 -0.00011 2.05060 R11 2.77912 0.00023 -0.00104 -0.00056 -0.00160 2.77753 R12 2.05037 0.00019 -0.00011 0.00073 0.00062 2.05099 R13 2.77695 0.00067 -0.00186 0.00020 -0.00165 2.77530 R14 3.04937 -0.00144 0.00177 -0.00464 -0.00287 3.04650 R15 2.09670 0.00048 0.00051 0.00130 0.00181 2.09851 R16 2.05169 0.00007 -0.00007 0.00038 0.00031 2.05199 R17 2.28204 0.00303 -0.00172 0.00225 0.00053 2.28257 R18 2.28693 0.00071 -0.00017 0.00048 0.00032 2.28725 R19 2.07208 0.00003 0.00002 0.00007 0.00009 2.07217 R20 2.06748 -0.00003 0.00000 -0.00002 -0.00001 2.06746 R21 2.06900 -0.00002 0.00000 -0.00006 -0.00006 2.06894 R22 2.06915 0.00001 -0.00001 0.00002 0.00001 2.06917 R23 2.06736 -0.00003 0.00000 -0.00003 -0.00003 2.06733 R24 2.07235 -0.00001 -0.00001 -0.00007 -0.00007 2.07227 A1 1.94013 -0.00002 0.00003 0.00008 0.00011 1.94024 A2 1.93827 0.00003 -0.00016 0.00049 0.00033 1.93859 A3 1.86511 -0.00001 0.00014 -0.00080 -0.00066 1.86445 A4 1.94900 0.00003 -0.00012 0.00031 0.00019 1.94919 A5 1.88410 -0.00001 0.00010 -0.00011 -0.00001 1.88409 A6 1.88349 -0.00001 0.00003 -0.00004 -0.00001 1.88348 A7 2.11659 -0.00012 0.00005 -0.00032 -0.00026 2.11633 A8 2.13161 0.00024 -0.00026 0.00068 0.00043 2.13203 A9 2.03414 -0.00012 0.00019 -0.00035 -0.00018 2.03396 A10 2.17146 0.00006 -0.00013 0.00008 -0.00007 2.17138 A11 2.05626 -0.00010 0.00003 -0.00039 -0.00035 2.05591 A12 2.05490 0.00004 0.00006 0.00037 0.00044 2.05534 A13 2.08712 0.00012 -0.00027 0.00037 0.00008 2.08720 A14 2.08701 -0.00010 0.00015 -0.00009 0.00007 2.08708 A15 2.10824 -0.00002 0.00007 -0.00020 -0.00012 2.10812 A16 2.07962 0.00013 -0.00055 -0.00056 -0.00112 2.07850 A17 2.13519 0.00027 0.00025 0.00201 0.00226 2.13746 A18 2.06807 -0.00040 0.00029 -0.00154 -0.00125 2.06682 A19 2.06229 -0.00043 0.00099 0.00011 0.00099 2.06328 A20 1.95689 0.00033 0.00120 0.00340 0.00454 1.96142 A21 1.86699 -0.00006 -0.00171 -0.00467 -0.00639 1.86060 A22 1.95263 0.00036 0.00142 0.00484 0.00619 1.95881 A23 1.87331 -0.00046 -0.00091 -0.00830 -0.00920 1.86410 A24 1.71343 0.00030 -0.00183 0.00371 0.00192 1.71536 A25 2.12220 0.00026 -0.00085 -0.00010 -0.00097 2.12123 A26 2.11906 0.00019 0.00004 0.00132 0.00136 2.12043 A27 2.04158 -0.00045 0.00078 -0.00124 -0.00046 2.04111 A28 2.01601 -0.00117 0.00006 -0.00495 -0.00489 2.01113 A29 2.00782 0.00017 -0.00087 0.00118 0.00030 2.00812 A30 2.25818 0.00100 0.00078 0.00378 0.00456 2.26274 A31 1.94699 0.00006 -0.00008 0.00023 0.00015 1.94713 A32 1.91262 -0.00004 0.00002 0.00006 0.00008 1.91270 A33 1.95349 -0.00005 0.00010 -0.00054 -0.00043 1.95306 A34 1.87446 0.00003 -0.00010 0.00044 0.00035 1.87481 A35 1.88948 -0.00003 0.00007 -0.00043 -0.00036 1.88913 A36 1.88403 0.00005 -0.00002 0.00027 0.00025 1.88428 A37 1.95388 -0.00002 0.00007 -0.00020 -0.00014 1.95374 A38 1.91330 -0.00005 -0.00001 -0.00014 -0.00015 1.91316 A39 1.94558 0.00006 -0.00012 0.00035 0.00023 1.94581 A40 1.88370 0.00002 -0.00001 0.00001 0.00000 1.88370 A41 1.89036 -0.00002 0.00006 -0.00001 0.00004 1.89040 A42 1.87426 0.00000 0.00002 0.00000 0.00002 1.87427 D1 2.00939 0.00002 -0.00100 0.00298 0.00199 2.01138 D2 -1.08639 -0.00003 -0.00021 0.00249 0.00228 -1.08411 D3 -2.09248 0.00006 -0.00124 0.00380 0.00256 -2.08992 D4 1.09492 0.00001 -0.00046 0.00332 0.00285 1.09778 D5 -0.04242 0.00005 -0.00121 0.00355 0.00234 -0.04008 D6 -3.13820 0.00000 -0.00043 0.00306 0.00263 -3.13557 D7 1.12343 -0.00001 -0.00015 -0.00189 -0.00204 1.12139 D8 -3.08628 0.00003 -0.00031 -0.00115 -0.00146 -3.08774 D9 -0.99674 0.00003 -0.00025 -0.00112 -0.00137 -0.99811 D10 -1.05185 -0.00005 0.00013 -0.00281 -0.00269 -1.05453 D11 1.02163 -0.00001 -0.00003 -0.00208 -0.00211 1.01952 D12 3.11117 -0.00001 0.00002 -0.00205 -0.00202 3.10915 D13 -3.11952 -0.00004 0.00010 -0.00288 -0.00278 -3.12230 D14 -1.04604 0.00000 -0.00006 -0.00214 -0.00221 -1.04824 D15 1.04350 0.00000 0.00000 -0.00211 -0.00212 1.04138 D16 0.99402 -0.00001 -0.00002 -0.00674 -0.00676 0.98726 D17 3.08384 -0.00003 0.00000 -0.00695 -0.00694 3.07690 D18 -1.12655 -0.00002 -0.00005 -0.00682 -0.00688 -1.13342 D19 -3.11285 0.00000 -0.00018 -0.00604 -0.00622 -3.11908 D20 -1.02303 -0.00001 -0.00016 -0.00625 -0.00641 -1.02944 D21 1.04977 -0.00001 -0.00022 -0.00613 -0.00635 1.04342 D22 -1.04482 0.00000 -0.00012 -0.00602 -0.00613 -1.05095 D23 1.04500 -0.00002 -0.00009 -0.00623 -0.00632 1.03868 D24 3.11780 -0.00001 -0.00015 -0.00611 -0.00626 3.11155 D25 -3.12783 0.00003 0.00059 0.00521 0.00579 -3.12204 D26 -0.02355 0.00015 -0.00059 0.00695 0.00636 -0.01719 D27 -0.02961 0.00008 -0.00016 0.00570 0.00553 -0.02408 D28 3.07468 0.00020 -0.00134 0.00743 0.00609 3.08077 D29 -3.09511 -0.00008 0.00246 0.00056 0.00300 -3.09211 D30 0.01737 -0.00004 0.00039 -0.00026 0.00011 0.01748 D31 0.09025 -0.00013 0.00321 0.00010 0.00328 0.09353 D32 -3.08045 -0.00009 0.00113 -0.00073 0.00040 -3.08005 D33 0.02823 -0.00011 0.00008 -0.00637 -0.00628 0.02195 D34 3.12682 0.00001 -0.00132 -0.00407 -0.00537 3.12145 D35 -3.07608 -0.00022 0.00126 -0.00809 -0.00683 -3.08291 D36 0.02250 -0.00011 -0.00014 -0.00579 -0.00592 0.01658 D37 -0.08450 0.00016 -0.00298 0.00104 -0.00191 -0.08641 D38 3.08392 0.00025 -0.00242 0.00494 0.00255 3.08647 D39 3.10064 0.00005 -0.00157 -0.00129 -0.00284 3.09780 D40 -0.01413 0.00013 -0.00100 0.00261 0.00162 -0.01251 D41 0.14119 -0.00026 0.00591 0.00426 0.01019 0.15138 D42 2.45137 0.00021 0.01030 0.01553 0.02585 2.47722 D43 -1.97255 0.00067 0.00783 0.01894 0.02677 -1.94578 D44 -3.02619 -0.00033 0.00537 0.00057 0.00596 -3.02022 D45 -0.71601 0.00014 0.00976 0.01184 0.02162 -0.69439 D46 1.14325 0.00060 0.00729 0.01525 0.02254 1.16580 D47 -0.14708 0.00023 -0.00612 -0.00494 -0.01107 -0.15815 D48 3.02239 0.00019 -0.00413 -0.00420 -0.00834 3.01405 D49 -2.45913 -0.00023 -0.01041 -0.01556 -0.02598 -2.48512 D50 0.71033 -0.00027 -0.00841 -0.01481 -0.02325 0.68708 D51 1.96343 -0.00050 -0.00845 -0.01779 -0.02622 1.93721 D52 -1.15029 -0.00055 -0.00646 -0.01704 -0.02349 -1.17378 D53 0.37487 0.00003 0.00258 0.00531 0.00787 0.38274 D54 -2.81377 0.00011 0.00201 0.00556 0.00756 -2.80622 D55 2.73829 0.00008 0.00647 0.01358 0.02007 2.75836 D56 -0.45035 0.00016 0.00591 0.01383 0.01976 -0.43060 D57 -1.58214 -0.00016 0.00501 0.00763 0.01265 -1.56949 D58 1.51240 -0.00008 0.00445 0.00789 0.01234 1.52474 Item Value Threshold Converged? Maximum Force 0.003028 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.063354 0.001800 NO RMS Displacement 0.012116 0.001200 NO Predicted change in Energy=-5.244758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022223 0.046649 -0.057096 2 6 0 0.010989 -0.005096 1.465071 3 6 0 1.217790 0.024461 2.211999 4 6 0 1.286363 -0.042870 3.625062 5 6 0 0.134653 -0.169738 4.351796 6 6 0 -1.158701 -0.123093 3.655102 7 6 0 -1.157218 -0.136233 2.186537 8 1 0 -2.121054 -0.224460 1.694253 9 7 0 -2.226710 -1.160489 4.273287 10 8 0 -2.008952 -1.507673 5.409519 11 8 0 -3.154855 -1.434698 3.546426 12 1 0 -1.653427 0.820830 3.967230 13 1 0 0.136007 -0.275841 5.431934 14 1 0 2.254297 -0.032758 4.115487 15 1 0 2.155164 0.068932 1.660422 16 6 0 -0.527388 -1.260550 -0.662722 17 1 0 -1.583368 -1.410034 -0.407817 18 1 0 -0.456735 -1.217522 -1.753644 19 1 0 0.034592 -2.136299 -0.322274 20 6 0 -0.743134 1.280384 -0.575443 21 1 0 -0.341621 2.212934 -0.165485 22 1 0 -0.664325 1.330227 -1.665447 23 1 0 -1.809609 1.225429 -0.326159 24 1 0 1.070838 0.146643 -0.363707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523088 0.000000 3 C 2.564891 1.419557 0.000000 4 C 3.894144 2.508698 1.416328 0.000000 5 C 4.415630 2.894059 2.406165 1.367726 0.000000 6 C 3.899206 2.485626 2.784246 2.446565 1.469803 7 C 2.541341 1.379282 2.380574 2.837104 2.521586 8 H 2.781072 2.155517 3.387905 3.920650 3.486222 9 N 5.026639 3.772043 4.185402 3.743121 2.561989 10 O 6.035351 4.679377 4.794103 4.023560 2.739323 11 O 5.027283 4.049490 4.798943 4.654867 3.615191 12 H 4.427455 3.116606 3.458168 3.083087 2.079987 13 H 5.499672 3.978056 3.410046 2.154618 1.085338 14 H 4.732748 3.472448 2.168153 1.085133 2.137170 15 H 2.738576 2.154327 1.088524 2.151076 3.373859 16 C 1.541955 2.528541 3.600128 4.812228 5.174318 17 H 2.196099 2.832585 4.094838 5.135038 5.209976 18 H 2.169287 3.471149 4.480277 5.774832 6.222861 19 H 2.199030 2.781580 3.534315 4.640134 5.071914 20 C 1.541609 2.526828 3.632134 4.849135 5.210667 21 H 2.199301 2.775374 3.587981 4.701833 5.129306 22 H 2.169266 3.469767 4.503551 5.803453 6.252637 23 H 2.194886 2.835009 4.129130 5.177430 5.254513 24 H 1.097088 2.119135 2.582786 3.999080 4.817936 6 7 8 9 10 6 C 0.000000 7 C 1.468624 0.000000 8 H 2.186625 1.085867 0.000000 9 N 1.612137 2.558796 2.745675 0.000000 10 O 2.391226 3.604707 3.932227 1.207882 0.000000 11 O 2.390972 2.743330 2.442123 1.210359 2.188501 12 H 1.110482 2.081600 2.545139 2.085174 2.761978 13 H 2.203799 3.496358 4.366603 2.776238 2.473612 14 H 3.445094 3.920457 5.004280 4.623430 4.693099 15 H 3.872638 3.360173 4.286404 5.247796 5.820762 16 C 4.509542 3.127148 3.027967 5.221292 6.255255 17 H 4.282975 2.921447 2.472528 4.731691 5.833701 18 H 5.562829 4.145467 3.955266 6.281717 7.335154 19 H 4.614810 3.422691 3.516862 5.213911 6.117573 20 C 4.476601 3.131582 3.052006 5.627525 6.722747 21 H 4.552091 3.422834 3.544840 5.885256 6.906777 22 H 5.537580 4.151052 3.978278 6.626709 7.740597 23 H 4.253544 2.931447 2.506241 5.198219 6.356697 24 H 4.603741 3.398234 3.815900 5.838161 6.749222 11 12 13 14 15 11 O 0.000000 12 H 2.742037 0.000000 13 H 3.965837 2.559320 0.000000 14 H 5.616777 4.002611 2.505848 0.000000 15 H 5.832170 4.515759 4.291872 2.459169 0.000000 16 C 4.964961 5.199670 6.209233 5.663615 3.789539 17 H 4.255140 4.911487 6.192361 6.089732 4.521235 18 H 5.951282 6.189940 7.271220 6.572675 4.486961 19 H 5.062771 5.476666 6.048347 5.389406 3.645676 20 C 5.493439 4.655717 6.267639 5.719594 3.855754 21 H 5.915892 4.553912 6.144365 5.487134 3.763590 22 H 6.403996 5.741503 7.320710 6.617800 4.538919 23 H 4.887011 4.315239 6.260581 6.150332 4.582948 24 H 5.970448 5.160733 5.885733 4.636371 2.297585 16 17 18 19 20 16 C 0.000000 17 H 1.096546 0.000000 18 H 1.094054 1.765676 0.000000 19 H 1.094834 1.775548 1.770416 0.000000 20 C 2.551571 2.823551 2.776638 3.513215 0.000000 21 H 3.513808 3.837520 3.782001 4.368289 1.094955 22 H 2.781427 3.152032 2.557714 3.782777 1.093985 23 H 2.817349 2.646417 3.136239 3.834359 1.096599 24 H 2.150333 3.077336 2.475147 2.507458 2.149581 21 22 23 24 21 H 0.000000 22 H 1.770083 0.000000 23 H 1.776505 1.765318 0.000000 24 H 2.510755 2.471071 3.076063 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 -2.569551 -0.050320 -0.142714 2 6 0 -1.139476 0.455598 -0.005867 3 6 0 -0.806014 1.806506 -0.286925 4 6 0 0.502634 2.341807 -0.204002 5 6 0 1.544776 1.527064 0.143577 6 6 0 1.266539 0.136677 0.530527 7 6 0 -0.096440 -0.376939 0.342524 8 1 0 -0.251486 -1.437106 0.518918 9 7 0 2.385163 -0.887959 -0.015172 10 8 0 3.454681 -0.391176 -0.276548 11 8 0 2.042785 -2.048277 -0.052708 12 1 0 1.492661 0.057740 1.614873 13 1 0 2.572219 1.875597 0.172628 14 1 0 0.672077 3.383795 -0.455125 15 1 0 -1.604061 2.467559 -0.620112 16 6 0 -2.681227 -1.109229 -1.258001 17 1 0 -2.100890 -2.008517 -1.019455 18 1 0 -3.725855 -1.414033 -1.371150 19 1 0 -2.335469 -0.724201 -2.222815 20 6 0 -3.100399 -0.582586 1.203189 21 1 0 -3.044039 0.173596 1.993087 22 1 0 -4.148080 -0.877902 1.093843 23 1 0 -2.543175 -1.467584 1.533053 24 1 0 -3.184823 0.810919 -0.431349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5163730 0.6057581 0.4857614 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 691.2170481742 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= 5.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001736 -0.000446 -0.000790 Ang= -0.22 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) = -554.975007761 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 0.000074230 -0.000016773 0.000089568 2 6 -0.000372325 -0.000140713 -0.000228943 3 6 0.000137211 0.000085228 0.000171720 4 6 -0.000169375 0.000032749 0.000003862 5 6 0.001035976 0.000260546 -0.000094725 6 6 -0.002621260 -0.003030044 0.002456671 7 6 0.000665610 0.000684399 -0.001244829 8 1 -0.000077043 -0.000127069 0.000190869 9 7 0.001061413 0.002702048 -0.003463454 10 8 0.000281230 -0.001013465 0.002588903 11 8 -0.000337577 -0.000425470 0.000105208 12 1 0.000449943 0.000823473 -0.000473544 13 1 -0.000175733 0.000031347 -0.000023935 14 1 0.000016009 -0.000110619 -0.000037910 15 1 -0.000015878 0.000241029 -0.000013185 16 6 -0.000007613 0.000009795 -0.000035668 17 1 0.000008962 -0.000030891 0.000004587 18 1 0.000007976 0.000026443 0.000032004 19 1 0.000005313 0.000002748 0.000017445 20 6 0.000016095 0.000015881 -0.000031392 21 1 0.000000256 0.000018424 -0.000003260 22 1 0.000016607 -0.000015893 0.000020149 23 1 -0.000004431 0.000000861 0.000024472 24 1 0.000004406 -0.000024035 -0.000054612 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463454 RMS 0.000880547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002777518 RMS 0.000350605 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 7 6 8 9 10 11 DE= -8.26D-05 DEPred=-5.24D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 8.62D-02 DXNew= 5.0454D-01 2.5848D-01 Trust test= 1.58D+00 RLast= 8.62D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00197 0.00231 0.00234 0.00448 0.00569 Eigenvalues --- 0.01417 0.02018 0.02096 0.02115 0.02133 Eigenvalues --- 0.02148 0.02151 0.03677 0.03858 0.04702 Eigenvalues --- 0.05284 0.05286 0.05566 0.05569 0.05772 Eigenvalues --- 0.06352 0.07236 0.07948 0.15631 0.15984 Eigenvalues --- 0.15989 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16024 0.16983 0.18195 Eigenvalues --- 0.19543 0.20486 0.22011 0.23395 0.24370 Eigenvalues --- 0.25051 0.28469 0.28483 0.29924 0.30526 Eigenvalues --- 0.33826 0.34054 0.34057 0.34068 0.34072 Eigenvalues --- 0.34193 0.34194 0.34588 0.35027 0.35115 Eigenvalues --- 0.35178 0.35317 0.37219 0.41995 0.43246 Eigenvalues --- 0.45548 0.46066 0.46623 0.53253 0.80977 Eigenvalues --- 1.07699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.08265877D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.35183 -1.41873 0.06690 Iteration 1 RMS(Cart)= 0.02089866 RMS(Int)= 0.00029993 Iteration 2 RMS(Cart)= 0.00041925 RMS(Int)= 0.00004349 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87822 -0.00006 -0.00070 0.00003 -0.00067 2.87755 R2 2.91387 -0.00001 -0.00007 -0.00008 -0.00015 2.91372 R3 2.91322 0.00000 0.00041 -0.00024 0.00017 2.91339 R4 2.07320 0.00002 0.00004 0.00006 0.00010 2.07330 R5 2.68257 0.00015 0.00023 0.00030 0.00048 2.68306 R6 2.60647 -0.00014 -0.00060 0.00044 -0.00016 2.60630 R7 2.67647 -0.00001 -0.00077 -0.00019 -0.00101 2.67547 R8 2.05701 0.00000 0.00003 -0.00006 -0.00003 2.05698 R9 2.58463 -0.00008 -0.00028 0.00061 0.00033 2.58496 R10 2.05060 0.00000 -0.00015 0.00011 -0.00004 2.05057 R11 2.77753 0.00058 -0.00153 0.00093 -0.00056 2.77697 R12 2.05099 -0.00003 0.00090 -0.00071 0.00020 2.05119 R13 2.77530 0.00107 -0.00111 0.00152 0.00045 2.77575 R14 3.04650 -0.00178 -0.00495 -0.00984 -0.01479 3.03170 R15 2.09851 0.00037 0.00214 0.00167 0.00380 2.10231 R16 2.05199 -0.00001 0.00046 0.00000 0.00046 2.05245 R17 2.28257 0.00278 0.00176 0.00209 0.00384 2.28641 R18 2.28725 0.00029 0.00053 -0.00060 -0.00008 2.28717 R19 2.07217 0.00000 0.00011 -0.00006 0.00005 2.07222 R20 2.06746 -0.00003 -0.00002 -0.00013 -0.00015 2.06731 R21 2.06894 0.00000 -0.00008 0.00008 0.00000 2.06893 R22 2.06917 0.00001 0.00002 0.00007 0.00009 2.06926 R23 2.06733 -0.00002 -0.00004 -0.00005 -0.00009 2.06724 R24 2.07227 0.00001 -0.00010 0.00008 -0.00001 2.07226 A1 1.94024 -0.00003 0.00013 -0.00027 -0.00014 1.94010 A2 1.93859 -0.00001 0.00054 -0.00027 0.00027 1.93887 A3 1.86445 0.00004 -0.00098 0.00131 0.00033 1.86478 A4 1.94919 0.00004 0.00033 -0.00009 0.00025 1.94943 A5 1.88409 -0.00003 -0.00008 -0.00043 -0.00051 1.88358 A6 1.88348 -0.00002 -0.00003 -0.00019 -0.00022 1.88326 A7 2.11633 -0.00008 -0.00038 -0.00003 -0.00039 2.11594 A8 2.13203 0.00014 0.00074 0.00019 0.00094 2.13298 A9 2.03396 -0.00006 -0.00036 -0.00005 -0.00043 2.03353 A10 2.17138 0.00010 -0.00002 0.00004 -0.00004 2.17134 A11 2.05591 -0.00008 -0.00049 -0.00001 -0.00048 2.05543 A12 2.05534 -0.00003 0.00056 -0.00004 0.00055 2.05589 A13 2.08720 0.00016 0.00028 0.00045 0.00070 2.08791 A14 2.08708 -0.00011 0.00000 -0.00024 -0.00022 2.08686 A15 2.10812 -0.00004 -0.00021 -0.00020 -0.00040 2.10772 A16 2.07850 0.00009 -0.00119 -0.00048 -0.00163 2.07687 A17 2.13746 0.00013 0.00291 0.00064 0.00350 2.14096 A18 2.06682 -0.00022 -0.00186 -0.00029 -0.00220 2.06462 A19 2.06328 -0.00046 0.00073 -0.00075 -0.00020 2.06308 A20 1.96142 0.00032 0.00541 0.00416 0.00944 1.97086 A21 1.86060 -0.00006 -0.00760 -0.00485 -0.01263 1.84798 A22 1.95881 0.00028 0.00751 0.00271 0.01010 1.96891 A23 1.86410 -0.00027 -0.01189 -0.00645 -0.01848 1.84563 A24 1.71536 0.00025 0.00371 0.00464 0.00850 1.72386 A25 2.12123 0.00019 -0.00079 -0.00010 -0.00084 2.12039 A26 2.12043 0.00012 0.00182 0.00072 0.00250 2.12293 A27 2.04111 -0.00031 -0.00110 -0.00072 -0.00185 2.03926 A28 2.01113 0.00011 -0.00665 0.00375 -0.00290 2.00823 A29 2.00812 0.00047 0.00094 0.00174 0.00268 2.01080 A30 2.26274 -0.00058 0.00570 -0.00545 0.00024 2.26299 A31 1.94713 0.00004 0.00025 0.00027 0.00052 1.94765 A32 1.91270 -0.00004 0.00010 -0.00034 -0.00024 1.91246 A33 1.95306 -0.00002 -0.00065 0.00012 -0.00053 1.95252 A34 1.87481 0.00001 0.00053 -0.00022 0.00031 1.87511 A35 1.88913 -0.00002 -0.00052 0.00012 -0.00040 1.88873 A36 1.88428 0.00003 0.00035 0.00003 0.00038 1.88467 A37 1.95374 0.00002 -0.00023 0.00038 0.00015 1.95389 A38 1.91316 -0.00003 -0.00019 -0.00014 -0.00034 1.91282 A39 1.94581 -0.00001 0.00038 -0.00049 -0.00011 1.94570 A40 1.88370 0.00000 0.00000 -0.00009 -0.00009 1.88361 A41 1.89040 -0.00001 0.00002 0.00002 0.00004 1.89044 A42 1.87427 0.00002 0.00001 0.00034 0.00035 1.87463 D1 2.01138 0.00003 0.00329 0.00633 0.00961 2.02099 D2 -1.08411 -0.00003 0.00321 0.00307 0.00628 -1.07783 D3 -2.08992 0.00005 0.00421 0.00582 0.01003 -2.07989 D4 1.09778 0.00000 0.00414 0.00256 0.00670 1.10447 D5 -0.04008 0.00005 0.00389 0.00622 0.01011 -0.02998 D6 -3.13557 -0.00001 0.00381 0.00296 0.00677 -3.12879 D7 1.12139 -0.00001 -0.00266 -0.00096 -0.00362 1.11777 D8 -3.08774 0.00000 -0.00179 -0.00128 -0.00307 -3.09081 D9 -0.99811 -0.00001 -0.00170 -0.00140 -0.00310 -1.00121 D10 -1.05453 -0.00001 -0.00371 -0.00034 -0.00405 -1.05859 D11 1.01952 0.00000 -0.00284 -0.00067 -0.00350 1.01602 D12 3.10915 -0.00001 -0.00275 -0.00078 -0.00353 3.10562 D13 -3.12230 0.00000 -0.00382 0.00021 -0.00361 -3.12591 D14 -1.04824 0.00001 -0.00295 -0.00011 -0.00306 -1.05130 D15 1.04138 0.00001 -0.00286 -0.00022 -0.00308 1.03830 D16 0.98726 0.00002 -0.00912 0.00853 -0.00059 0.98667 D17 3.07690 0.00001 -0.00939 0.00856 -0.00083 3.07606 D18 -1.13342 0.00002 -0.00926 0.00859 -0.00068 -1.13410 D19 -3.11908 0.00001 -0.00830 0.00791 -0.00040 -3.11947 D20 -1.02944 0.00000 -0.00857 0.00794 -0.00063 -1.03008 D21 1.04342 0.00001 -0.00845 0.00797 -0.00048 1.04294 D22 -1.05095 -0.00001 -0.00822 0.00721 -0.00101 -1.05197 D23 1.03868 -0.00001 -0.00849 0.00724 -0.00125 1.03743 D24 3.11155 -0.00001 -0.00837 0.00727 -0.00110 3.11045 D25 -3.12204 0.00000 0.00747 0.00236 0.00985 -3.11220 D26 -0.01719 0.00008 0.00895 0.00197 0.01092 -0.00627 D27 -0.02408 0.00006 0.00757 0.00545 0.01303 -0.01105 D28 3.08077 0.00014 0.00905 0.00506 0.01411 3.09488 D29 -3.09211 -0.00005 0.00257 0.00370 0.00629 -3.08583 D30 0.01748 -0.00004 -0.00008 -0.00010 -0.00017 0.01731 D31 0.09353 -0.00010 0.00249 0.00058 0.00310 0.09664 D32 -3.08005 -0.00010 -0.00015 -0.00321 -0.00336 -3.08341 D33 0.02195 -0.00007 -0.00854 -0.00472 -0.01327 0.00868 D34 3.12145 0.00000 -0.00646 -0.00452 -0.01099 3.11045 D35 -3.08291 -0.00014 -0.01000 -0.00432 -0.01432 -3.09724 D36 0.01658 -0.00007 -0.00792 -0.00412 -0.01205 0.00453 D37 -0.08641 0.00010 -0.00078 -0.00212 -0.00293 -0.08934 D38 3.08647 0.00017 0.00491 0.00275 0.00766 3.09413 D39 3.09780 0.00003 -0.00289 -0.00232 -0.00524 3.09256 D40 -0.01251 0.00010 0.00280 0.00255 0.00535 -0.00715 D41 0.15138 -0.00021 0.01019 0.00754 0.01776 0.16915 D42 2.47722 0.00009 0.02869 0.01564 0.04435 2.52157 D43 -1.94578 0.00050 0.03144 0.02034 0.05171 -1.89407 D44 -3.02022 -0.00026 0.00481 0.00289 0.00774 -3.01248 D45 -0.69439 0.00004 0.02331 0.01099 0.03433 -0.66006 D46 1.16580 0.00044 0.02606 0.01569 0.04169 1.20749 D47 -0.15815 0.00020 -0.01125 -0.00687 -0.01817 -0.17631 D48 3.01405 0.00018 -0.00876 -0.00327 -0.01208 3.00197 D49 -2.48512 -0.00012 -0.02881 -0.01560 -0.04445 -2.52956 D50 0.68708 -0.00014 -0.02633 -0.01199 -0.03836 0.64872 D51 1.93721 -0.00040 -0.03032 -0.01886 -0.04907 1.88814 D52 -1.17378 -0.00041 -0.02783 -0.01525 -0.04298 -1.21676 D53 0.38274 0.00004 0.00907 0.01418 0.02316 0.40590 D54 -2.80622 0.00016 0.00899 0.01480 0.02371 -2.78251 D55 2.75836 -0.00004 0.02320 0.02005 0.04334 2.80170 D56 -0.43060 0.00009 0.02313 0.02068 0.04389 -0.38671 D57 -1.56949 -0.00013 0.01406 0.01598 0.03004 -1.53945 D58 1.52474 0.00000 0.01398 0.01660 0.03059 1.55533 Item Value Threshold Converged? Maximum Force 0.002778 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.117701 0.001800 NO RMS Displacement 0.020879 0.001200 NO Predicted change in Energy=-7.382428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022496 0.048056 -0.058052 2 6 0 0.011629 -0.010692 1.463510 3 6 0 1.218171 0.033421 2.210624 4 6 0 1.288670 -0.050644 3.622161 5 6 0 0.138984 -0.194201 4.349323 6 6 0 -1.154630 -0.143887 3.653994 7 6 0 -1.154350 -0.158467 2.185202 8 1 0 -2.118941 -0.255667 1.695561 9 7 0 -2.242681 -1.139350 4.285662 10 8 0 -2.048275 -1.445388 5.439977 11 8 0 -3.161118 -1.431011 3.553351 12 1 0 -1.619907 0.823460 3.946229 13 1 0 0.138769 -0.306664 5.428922 14 1 0 2.257031 -0.037791 4.111633 15 1 0 2.153867 0.104756 1.659051 16 6 0 -0.520340 -1.259220 -0.669393 17 1 0 -1.574510 -1.417665 -0.412306 18 1 0 -0.452840 -1.209477 -1.760150 19 1 0 0.048532 -2.132852 -0.335013 20 6 0 -0.748769 1.280427 -0.571131 21 1 0 -0.352230 2.213181 -0.156687 22 1 0 -0.669211 1.335551 -1.660779 23 1 0 -1.815082 1.218851 -0.322732 24 1 0 1.070553 0.154409 -0.364626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522734 0.000000 3 C 2.564516 1.419812 0.000000 4 C 3.893187 2.508427 1.415795 0.000000 5 C 4.415564 2.894445 2.406344 1.367900 0.000000 6 C 3.898943 2.485181 2.782974 2.445286 1.469507 7 C 2.541615 1.379197 2.380404 2.836340 2.521390 8 H 2.784449 2.157125 3.388979 3.919903 3.484890 9 N 5.040715 3.784221 4.202222 3.754458 2.563140 10 O 6.061912 4.702536 4.825481 4.047834 2.745741 11 O 5.036394 4.055991 4.808913 4.659481 3.613023 12 H 4.396931 3.085711 3.419236 3.054324 2.071669 13 H 5.499657 3.978474 3.411482 2.156896 1.085441 14 H 4.731468 3.472048 2.167519 1.085113 2.137074 15 H 2.737590 2.154240 1.088508 2.150934 3.374418 16 C 1.541875 2.528061 3.603864 4.811509 5.172667 17 H 2.196420 2.830918 4.096886 5.132589 5.206345 18 H 2.168980 3.470562 4.483761 5.774516 6.221471 19 H 2.198578 2.782016 3.541336 4.640341 5.070459 20 C 1.541699 2.526847 3.627952 4.848361 5.212820 21 H 2.199526 2.775435 3.580736 4.700760 5.132339 22 H 2.169063 3.469452 4.499501 5.802094 6.254170 23 H 2.194882 2.835367 4.125985 5.177555 5.257678 24 H 1.097143 2.119118 2.582312 3.998011 4.817744 6 7 8 9 10 6 C 0.000000 7 C 1.468864 0.000000 8 H 2.185830 1.086109 0.000000 9 N 1.604308 2.560962 2.739495 0.000000 10 O 2.383745 3.612315 3.929514 1.209915 0.000000 11 O 2.385961 2.741955 2.432889 1.210319 2.190430 12 H 1.112494 2.069333 2.545399 2.087027 2.749991 13 H 2.202214 3.495116 4.363238 2.769786 2.465761 14 H 3.443852 3.919594 5.003399 4.635852 4.720326 15 H 3.871405 3.360122 4.288138 5.270344 5.861428 16 C 4.509764 3.124474 3.025830 5.247228 6.300289 17 H 4.281776 2.917046 2.467741 4.753400 5.871493 18 H 5.562459 4.142770 3.953174 6.305577 7.378543 19 H 4.616899 3.420030 3.513544 5.252365 6.182209 20 C 4.477173 3.135647 3.061837 5.628102 6.726975 21 H 4.552022 3.428200 3.556304 5.877732 6.898140 22 H 5.538157 4.154398 3.987318 6.630317 7.749592 23 H 4.255302 2.936546 2.517943 5.194347 6.353059 24 H 4.603230 3.398486 3.819084 5.854615 6.780844 11 12 13 14 15 11 O 0.000000 12 H 2.759043 0.000000 13 H 3.958684 2.562909 0.000000 14 H 5.622195 3.974891 2.508899 0.000000 15 H 5.847736 4.470917 4.294394 2.458886 0.000000 16 C 4.983451 5.181754 6.207354 5.662499 3.799140 17 H 4.271292 4.901176 6.187858 6.086935 4.528695 18 H 5.968010 6.169088 7.269652 6.572221 4.495894 19 H 5.090560 5.463744 6.046987 5.388823 3.662733 20 C 5.493876 4.623229 6.269547 5.718462 3.844634 21 H 5.910530 4.513563 6.147335 5.485770 3.744714 22 H 6.407075 5.710044 7.322128 6.615867 4.528344 23 H 4.884424 4.291673 6.263086 6.150190 4.573973 24 H 5.980897 5.125395 5.886086 4.634821 2.295931 16 17 18 19 20 16 C 0.000000 17 H 1.096573 0.000000 18 H 1.093975 1.765834 0.000000 19 H 1.094833 1.775311 1.770597 0.000000 20 C 2.551791 2.826088 2.775060 3.513106 0.000000 21 H 3.514071 3.839577 3.780979 4.368113 1.095006 22 H 2.781698 3.155701 2.556141 3.781882 1.093938 23 H 2.817333 2.648984 3.133473 3.834987 1.096593 24 H 2.149923 3.077344 2.475560 2.505388 2.149533 21 22 23 24 21 H 0.000000 22 H 1.770030 0.000000 23 H 1.776569 1.765506 0.000000 24 H 2.511194 2.470200 3.075985 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 -2.574735 -0.054083 -0.131919 2 6 0 -1.144364 0.452843 -0.006283 3 6 0 -0.818799 1.810156 -0.266236 4 6 0 0.490570 2.345020 -0.203406 5 6 0 1.540098 1.528186 0.116631 6 6 0 1.268076 0.135719 0.499373 7 6 0 -0.094152 -0.381663 0.314400 8 1 0 -0.240901 -1.445521 0.476582 9 7 0 2.395656 -0.884524 -0.011970 10 8 0 3.477272 -0.387011 -0.227569 11 8 0 2.051857 -2.043239 -0.075638 12 1 0 1.468021 0.075743 1.592107 13 1 0 2.568147 1.875877 0.136861 14 1 0 0.654373 3.389890 -0.446069 15 1 0 -1.625681 2.476992 -0.564766 16 6 0 -2.697188 -1.101647 -1.256639 17 1 0 -2.109826 -2.001010 -1.036130 18 1 0 -3.742014 -1.409366 -1.358762 19 1 0 -2.365886 -0.704588 -2.221649 20 6 0 -3.089848 -0.600622 1.214480 21 1 0 -3.025444 0.147501 2.011475 22 1 0 -4.138404 -0.895693 1.113661 23 1 0 -2.528002 -1.488308 1.528901 24 1 0 -3.194954 0.808695 -0.405172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5206528 0.6032657 0.4836190 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 690.9795617342 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= 5.79D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001876 -0.000753 -0.001201 Ang= -0.27 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) = -554.975107036 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 0.000016931 0.000027693 -0.000073251 2 6 0.000025928 0.000086362 0.000028588 3 6 -0.000000921 0.000019907 -0.000132124 4 6 0.000000319 0.000051837 0.000113232 5 6 0.000644602 0.000046997 0.000451607 6 6 -0.002786821 -0.001573764 0.001531635 7 6 0.000075728 -0.000053700 -0.001269455 8 1 0.000118981 0.000042209 0.000075303 9 7 0.002938017 0.002790645 -0.001719092 10 8 -0.000425420 -0.000793711 0.000881561 11 8 -0.000946568 -0.000732449 0.000113786 12 1 0.000296453 0.000182793 -0.000027413 13 1 0.000024840 -0.000009864 -0.000052963 14 1 0.000019073 -0.000011059 0.000015607 15 1 0.000015703 -0.000014592 0.000034440 16 6 -0.000035477 -0.000031331 0.000057508 17 1 0.000010874 0.000013577 -0.000051214 18 1 -0.000002648 -0.000008476 -0.000007353 19 1 0.000007610 -0.000000353 -0.000011148 20 6 0.000039665 -0.000021427 0.000027697 21 1 -0.000004354 -0.000003966 -0.000004694 22 1 -0.000005419 0.000004879 -0.000009196 23 1 -0.000013459 0.000009513 0.000021033 24 1 -0.000013637 -0.000021719 0.000005905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938017 RMS 0.000721214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002134463 RMS 0.000298134 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 9 10 11 12 DE= -9.93D-05 DEPred=-7.38D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8252D-01 Trust test= 1.34D+00 RLast= 1.61D-01 DXMaxT set to 4.83D-01 ITU= 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00214 0.00232 0.00235 0.00404 0.00531 Eigenvalues --- 0.01414 0.01947 0.02095 0.02116 0.02131 Eigenvalues --- 0.02149 0.02151 0.03668 0.03704 0.04706 Eigenvalues --- 0.05284 0.05287 0.05561 0.05571 0.05757 Eigenvalues --- 0.05819 0.07253 0.07914 0.15447 0.15982 Eigenvalues --- 0.15990 0.15997 0.15999 0.16000 0.16001 Eigenvalues --- 0.16004 0.16013 0.16025 0.16989 0.18197 Eigenvalues --- 0.19500 0.20490 0.22006 0.23385 0.23847 Eigenvalues --- 0.25080 0.28468 0.28487 0.29914 0.30978 Eigenvalues --- 0.33827 0.34055 0.34057 0.34068 0.34073 Eigenvalues --- 0.34193 0.34194 0.34643 0.35029 0.35111 Eigenvalues --- 0.35182 0.35343 0.37903 0.41994 0.43262 Eigenvalues --- 0.45669 0.46109 0.46708 0.52650 0.80397 Eigenvalues --- 1.04846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.06091356D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51314 -0.69229 0.06470 0.11446 Iteration 1 RMS(Cart)= 0.00781954 RMS(Int)= 0.00004604 Iteration 2 RMS(Cart)= 0.00004832 RMS(Int)= 0.00002433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87755 0.00004 -0.00034 0.00013 -0.00021 2.87734 R2 2.91372 0.00004 -0.00005 0.00017 0.00012 2.91385 R3 2.91339 -0.00003 0.00004 -0.00002 0.00001 2.91340 R4 2.07330 -0.00002 0.00006 -0.00007 -0.00001 2.07329 R5 2.68306 0.00010 0.00039 -0.00006 0.00031 2.68336 R6 2.60630 0.00004 -0.00045 0.00020 -0.00024 2.60606 R7 2.67547 0.00019 -0.00011 -0.00021 -0.00033 2.67513 R8 2.05698 0.00000 -0.00001 0.00001 0.00000 2.05698 R9 2.58496 0.00001 -0.00027 0.00028 0.00000 2.58496 R10 2.05057 0.00002 0.00000 0.00004 0.00004 2.05060 R11 2.77697 0.00073 0.00108 0.00060 0.00170 2.77866 R12 2.05119 -0.00005 0.00010 -0.00013 -0.00003 2.05115 R13 2.77575 0.00112 0.00245 0.00066 0.00312 2.77888 R14 3.03170 -0.00213 -0.00891 -0.00910 -0.01801 3.01370 R15 2.10231 0.00003 0.00110 0.00050 0.00161 2.10392 R16 2.05245 -0.00014 0.00025 -0.00045 -0.00020 2.05225 R17 2.28641 0.00097 0.00366 -0.00016 0.00349 2.28990 R18 2.28717 0.00082 0.00008 0.00147 0.00155 2.28872 R19 2.07222 -0.00002 -0.00001 -0.00003 -0.00004 2.07218 R20 2.06731 0.00001 -0.00008 0.00003 -0.00005 2.06727 R21 2.06893 0.00000 0.00001 -0.00003 -0.00002 2.06892 R22 2.06926 -0.00001 0.00005 -0.00004 0.00002 2.06928 R23 2.06724 0.00001 -0.00004 0.00002 -0.00002 2.06722 R24 2.07226 0.00002 0.00001 0.00005 0.00006 2.07232 A1 1.94010 0.00002 -0.00013 0.00031 0.00018 1.94028 A2 1.93887 -0.00004 0.00025 -0.00035 -0.00010 1.93877 A3 1.86478 0.00000 0.00014 -0.00025 -0.00011 1.86468 A4 1.94943 0.00001 0.00021 0.00006 0.00027 1.94971 A5 1.88358 -0.00001 -0.00036 0.00010 -0.00025 1.88332 A6 1.88326 0.00001 -0.00014 0.00012 -0.00002 1.88324 A7 2.11594 -0.00001 -0.00021 -0.00007 -0.00029 2.11565 A8 2.13298 -0.00007 0.00068 -0.00041 0.00026 2.13324 A9 2.03353 0.00007 -0.00038 0.00043 0.00006 2.03359 A10 2.17134 0.00015 0.00012 0.00001 0.00013 2.17148 A11 2.05543 -0.00004 -0.00022 0.00020 -0.00002 2.05541 A12 2.05589 -0.00011 0.00014 -0.00021 -0.00007 2.05582 A13 2.08791 0.00011 0.00063 -0.00004 0.00061 2.08851 A14 2.08686 -0.00005 -0.00028 0.00001 -0.00029 2.08657 A15 2.10772 -0.00006 -0.00026 -0.00003 -0.00030 2.10743 A16 2.07687 -0.00002 -0.00006 -0.00020 -0.00021 2.07666 A17 2.14096 -0.00002 0.00113 0.00018 0.00128 2.14224 A18 2.06462 0.00004 -0.00121 0.00001 -0.00122 2.06340 A19 2.06308 -0.00022 -0.00130 -0.00018 -0.00140 2.06168 A20 1.97086 -0.00016 0.00278 0.00003 0.00287 1.97373 A21 1.84798 -0.00008 -0.00356 -0.00368 -0.00736 1.84061 A22 1.96891 0.00034 0.00261 0.00229 0.00495 1.97387 A23 1.84563 0.00001 -0.00689 -0.00171 -0.00871 1.83692 A24 1.72386 0.00015 0.00591 0.00305 0.00898 1.73283 A25 2.12039 -0.00008 0.00063 -0.00072 -0.00003 2.12036 A26 2.12293 0.00005 0.00100 0.00040 0.00138 2.12431 A27 2.03926 0.00002 -0.00168 0.00025 -0.00145 2.03782 A28 2.00823 0.00054 -0.00068 0.00051 -0.00017 2.00806 A29 2.01080 0.00073 0.00223 0.00164 0.00386 2.01467 A30 2.26299 -0.00126 -0.00150 -0.00207 -0.00357 2.25942 A31 1.94765 0.00002 0.00032 0.00018 0.00050 1.94815 A32 1.91246 0.00000 -0.00016 -0.00005 -0.00021 1.91225 A33 1.95252 0.00001 -0.00030 0.00010 -0.00020 1.95232 A34 1.87511 -0.00003 0.00020 -0.00036 -0.00016 1.87495 A35 1.88873 0.00001 -0.00021 0.00020 -0.00001 1.88872 A36 1.88467 -0.00001 0.00017 -0.00010 0.00007 1.88474 A37 1.95389 0.00000 0.00003 -0.00014 -0.00011 1.95378 A38 1.91282 0.00001 -0.00014 0.00012 -0.00001 1.91281 A39 1.94570 0.00000 0.00003 0.00011 0.00014 1.94584 A40 1.88361 0.00000 -0.00003 0.00002 -0.00001 1.88360 A41 1.89044 -0.00001 -0.00005 -0.00019 -0.00023 1.89021 A42 1.87463 0.00000 0.00016 0.00007 0.00023 1.87486 D1 2.02099 0.00002 0.00561 0.00646 0.01207 2.03306 D2 -1.07783 0.00003 0.00304 0.00804 0.01108 -1.06674 D3 -2.07989 0.00002 0.00598 0.00651 0.01248 -2.06741 D4 1.10447 0.00004 0.00341 0.00809 0.01150 1.11597 D5 -0.02998 0.00002 0.00603 0.00632 0.01234 -0.01764 D6 -3.12879 0.00003 0.00345 0.00790 0.01136 -3.11744 D7 1.11777 0.00001 -0.00134 0.00449 0.00314 1.12091 D8 -3.09081 -0.00001 -0.00100 0.00411 0.00312 -3.08769 D9 -1.00121 -0.00002 -0.00109 0.00403 0.00294 -0.99827 D10 -1.05859 0.00003 -0.00173 0.00466 0.00293 -1.05566 D11 1.01602 0.00002 -0.00138 0.00429 0.00291 1.01892 D12 3.10562 0.00001 -0.00147 0.00421 0.00273 3.10835 D13 -3.12591 0.00002 -0.00145 0.00442 0.00296 -3.12294 D14 -1.05130 0.00000 -0.00111 0.00405 0.00294 -1.04836 D15 1.03830 0.00000 -0.00120 0.00396 0.00276 1.04106 D16 0.98667 0.00000 0.00093 -0.00053 0.00039 0.98706 D17 3.07606 0.00000 0.00081 -0.00052 0.00030 3.07636 D18 -1.13410 0.00001 0.00094 -0.00027 0.00067 -1.13344 D19 -3.11947 0.00000 0.00110 -0.00035 0.00076 -3.11872 D20 -1.03008 0.00001 0.00099 -0.00033 0.00066 -1.02941 D21 1.04294 0.00001 0.00112 -0.00009 0.00103 1.04397 D22 -1.05197 0.00001 0.00070 -0.00011 0.00059 -1.05138 D23 1.03743 0.00001 0.00059 -0.00009 0.00050 1.03793 D24 3.11045 0.00002 0.00071 0.00015 0.00086 3.11131 D25 -3.11220 -0.00002 0.00340 0.00047 0.00391 -3.10829 D26 -0.00627 -0.00001 0.00508 0.00032 0.00540 -0.00087 D27 -0.01105 -0.00003 0.00586 -0.00104 0.00484 -0.00621 D28 3.09488 -0.00002 0.00754 -0.00119 0.00633 3.10121 D29 -3.08583 -0.00001 0.00014 0.00145 0.00163 -3.08420 D30 0.01731 -0.00001 -0.00051 -0.00088 -0.00137 0.01594 D31 0.09664 0.00000 -0.00232 0.00297 0.00070 0.09734 D32 -3.08341 0.00000 -0.00297 0.00064 -0.00230 -3.08571 D33 0.00868 0.00001 -0.00577 0.00078 -0.00502 0.00367 D34 3.11045 0.00001 -0.00331 -0.00103 -0.00438 3.10607 D35 -3.09724 0.00000 -0.00743 0.00092 -0.00651 -3.10375 D36 0.00453 0.00000 -0.00498 -0.00088 -0.00587 -0.00134 D37 -0.08934 0.00002 0.00193 -0.00240 -0.00052 -0.08986 D38 3.09413 0.00002 0.00598 -0.00230 0.00365 3.09779 D39 3.09256 0.00002 -0.00055 -0.00058 -0.00117 3.09139 D40 -0.00715 0.00002 0.00349 -0.00047 0.00301 -0.00414 D41 0.16915 -0.00008 0.00115 0.00426 0.00542 0.17457 D42 2.52157 0.00004 0.00744 0.00775 0.01518 2.53675 D43 -1.89407 0.00010 0.01362 0.00936 0.02296 -1.87111 D44 -3.01248 -0.00007 -0.00267 0.00416 0.00149 -3.01099 D45 -0.66006 0.00004 0.00362 0.00765 0.01126 -0.64881 D46 1.20749 0.00010 0.00979 0.00927 0.01903 1.22652 D47 -0.17631 0.00006 -0.00099 -0.00461 -0.00562 -0.18193 D48 3.00197 0.00006 -0.00042 -0.00239 -0.00282 2.99915 D49 -2.52956 0.00016 -0.00736 -0.00714 -0.01450 -2.54406 D50 0.64872 0.00016 -0.00679 -0.00492 -0.01170 0.63702 D51 1.88814 -0.00017 -0.01171 -0.01076 -0.02243 1.86571 D52 -1.21676 -0.00017 -0.01114 -0.00854 -0.01963 -1.23639 D53 0.40590 -0.00008 0.00780 -0.01544 -0.00765 0.39826 D54 -2.78251 0.00007 0.00872 -0.01397 -0.00526 -2.78777 D55 2.80170 -0.00022 0.01193 -0.01322 -0.00128 2.80042 D56 -0.38671 -0.00006 0.01285 -0.01175 0.00111 -0.38560 D57 -1.53945 -0.00002 0.00795 -0.01284 -0.00489 -1.54433 D58 1.55533 0.00014 0.00887 -0.01137 -0.00250 1.55283 Item Value Threshold Converged? Maximum Force 0.002134 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.039988 0.001800 NO RMS Displacement 0.007819 0.001200 NO Predicted change in Energy=-2.717576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022510 0.046323 -0.058378 2 6 0 0.010511 -0.013331 1.463030 3 6 0 1.216166 0.040940 2.211214 4 6 0 1.286842 -0.047746 3.622284 5 6 0 0.138295 -0.200575 4.349361 6 6 0 -1.156531 -0.154635 3.654088 7 6 0 -1.154745 -0.170501 2.183657 8 1 0 -2.118894 -0.273769 1.694622 9 7 0 -2.242340 -1.135104 4.288927 10 8 0 -2.045548 -1.438897 5.445367 11 8 0 -3.166212 -1.428181 3.562687 12 1 0 -1.610156 0.822294 3.935815 13 1 0 0.137549 -0.313613 5.428883 14 1 0 2.255133 -0.030399 4.111797 15 1 0 2.151283 0.125916 1.660590 16 6 0 -0.524284 -1.258709 -0.671149 17 1 0 -1.580001 -1.412706 -0.417831 18 1 0 -0.452844 -1.209418 -1.761652 19 1 0 0.039709 -2.134670 -0.334633 20 6 0 -0.743856 1.281943 -0.571002 21 1 0 -0.343718 2.212886 -0.155922 22 1 0 -0.663744 1.337360 -1.660583 23 1 0 -1.810464 1.224640 -0.322702 24 1 0 1.071159 0.149087 -0.364139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522624 0.000000 3 C 2.564350 1.419974 0.000000 4 C 3.892898 2.508502 1.415619 0.000000 5 C 4.416166 2.895220 2.406617 1.367903 0.000000 6 C 3.900375 2.486502 2.783851 2.445917 1.470404 7 C 2.541587 1.379068 2.380480 2.836558 2.522524 8 H 2.785871 2.157737 3.389473 3.919949 3.485383 9 N 5.042259 3.784099 4.202527 3.752584 2.558207 10 O 6.064153 4.703044 4.825810 4.045214 2.739314 11 O 5.045218 4.062257 4.815603 4.662493 3.611874 12 H 4.384211 3.072377 3.401890 3.041030 2.067453 13 H 5.500256 3.979233 3.412113 2.157628 1.085424 14 H 4.730840 3.471971 2.167200 1.085132 2.136914 15 H 2.737309 2.154373 1.088509 2.150734 3.374642 16 C 1.541940 2.528179 3.609192 4.814579 5.173411 17 H 2.196819 2.832952 4.104085 5.138524 5.210367 18 H 2.168868 3.470431 4.486942 5.776050 6.221871 19 H 2.198487 2.780741 3.549460 4.644112 5.068554 20 C 1.541707 2.526677 3.622500 4.845148 5.214022 21 H 2.199462 2.775343 3.571264 4.695106 5.133684 22 H 2.169051 3.469286 4.495062 5.799309 6.255233 23 H 2.195016 2.835024 4.120966 5.174474 5.258999 24 H 1.097139 2.118938 2.581699 3.997103 4.817633 6 7 8 9 10 6 C 0.000000 7 C 1.470518 0.000000 8 H 2.186285 1.086003 0.000000 9 N 1.594779 2.558414 2.736339 0.000000 10 O 2.376627 3.611248 3.928229 1.211764 0.000000 11 O 2.380985 2.743990 2.432942 1.211139 2.191001 12 H 1.113344 2.064727 2.546196 2.087044 2.753415 13 H 2.202229 3.495997 4.363235 2.763733 2.456105 14 H 3.444472 3.919773 5.003406 4.634546 4.717853 15 H 3.872258 3.360251 4.288976 5.272784 5.864006 16 C 4.508480 3.119551 3.018238 5.250652 6.305432 17 H 4.282826 2.914045 2.459683 4.761232 5.881710 18 H 5.562192 4.139743 3.949302 6.310096 7.384476 19 H 4.611011 3.409760 3.498627 5.252064 6.183914 20 C 4.481680 3.141110 3.073113 5.630851 6.730087 21 H 4.558728 3.436849 3.572005 5.879668 6.899724 22 H 5.542077 4.158474 3.996323 6.633379 7.753161 23 H 4.259682 2.942485 2.531789 5.198271 6.357697 24 H 4.604455 3.398242 3.820176 5.854865 6.781292 11 12 13 14 15 11 O 0.000000 12 H 2.761371 0.000000 13 H 3.954717 2.563983 0.000000 14 H 5.625504 3.962135 2.509798 0.000000 15 H 5.857384 4.450844 4.295153 2.458380 0.000000 16 C 4.993383 5.170475 6.208190 5.666611 3.809575 17 H 4.284954 4.893912 6.192095 6.093977 4.539788 18 H 5.979867 6.158600 7.270132 6.574240 4.502926 19 H 5.095700 5.449992 6.045157 5.395072 3.681021 20 C 5.504541 4.612284 6.270670 5.713562 3.833828 21 H 5.920464 4.503324 6.148566 5.477206 3.725613 22 H 6.418186 5.699181 7.323135 6.611428 4.519089 23 H 4.896096 4.282169 6.264320 6.145647 4.564656 24 H 5.988577 5.111973 5.885985 4.633359 2.294937 16 17 18 19 20 16 C 0.000000 17 H 1.096550 0.000000 18 H 1.093951 1.765690 0.000000 19 H 1.094824 1.775278 1.770617 0.000000 20 C 2.552088 2.825550 2.776547 3.513274 0.000000 21 H 3.514262 3.839520 3.781857 4.368089 1.095015 22 H 2.781726 3.153858 2.557493 3.782590 1.093926 23 H 2.818279 2.649105 3.136614 3.835133 1.096626 24 H 2.149787 3.077455 2.474098 2.506055 2.149520 21 22 23 24 21 H 0.000000 22 H 1.770019 0.000000 23 H 1.776455 1.765672 0.000000 24 H 2.510876 2.470354 3.076082 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 -2.576015 -0.055048 -0.132948 2 6 0 -1.145294 0.450909 -0.008729 3 6 0 -0.820959 1.810291 -0.260152 4 6 0 0.488862 2.344186 -0.202679 5 6 0 1.540204 1.526358 0.108763 6 6 0 1.269870 0.131995 0.489235 7 6 0 -0.094025 -0.385339 0.303282 8 1 0 -0.238814 -1.450062 0.460774 9 7 0 2.396481 -0.881471 -0.007711 10 8 0 3.478735 -0.380520 -0.222526 11 8 0 2.060412 -2.043434 -0.069016 12 1 0 1.454822 0.082451 1.585991 13 1 0 2.568416 1.873569 0.127974 14 1 0 0.651517 3.389988 -0.442163 15 1 0 -1.629938 2.480144 -0.545988 16 6 0 -2.699271 -1.107190 -1.253388 17 1 0 -2.115716 -2.007776 -1.027930 18 1 0 -3.744919 -1.411661 -1.356571 19 1 0 -2.364366 -0.715279 -2.219247 20 6 0 -3.092394 -0.594927 1.215660 21 1 0 -3.027961 0.156961 2.009114 22 1 0 -4.141100 -0.889658 1.115538 23 1 0 -2.531251 -1.481384 1.534881 24 1 0 -3.195087 0.807230 -0.410331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5233808 0.6026254 0.4830621 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 691.0139865558 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= 5.78D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000682 0.000045 -0.000304 Ang= 0.09 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) = -554.975153704 A.U. after 12 cycles NFock= 12 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 -0.000021299 -0.000064096 -0.000136137 2 6 0.000173719 0.000177023 0.000154233 3 6 -0.000115333 0.000052332 -0.000234514 4 6 0.000028403 0.000083230 0.000207797 5 6 0.000467035 0.000020945 0.000413541 6 6 -0.001709412 -0.000498305 0.000415210 7 6 -0.000167204 -0.000342481 -0.000621073 8 1 0.000063494 0.000025613 -0.000029847 9 7 0.002306908 0.001486260 -0.000011490 10 8 -0.000788877 -0.000390694 -0.000413046 11 8 -0.000471224 -0.000344162 0.000122573 12 1 0.000118614 -0.000056375 0.000128818 13 1 0.000106776 -0.000078094 -0.000091142 14 1 -0.000000084 0.000071009 0.000037937 15 1 0.000017633 -0.000160236 0.000022247 16 6 -0.000010608 0.000011343 0.000073221 17 1 0.000002878 0.000036471 -0.000056514 18 1 -0.000016217 -0.000011771 -0.000016972 19 1 0.000019080 -0.000001864 -0.000034523 20 6 0.000008420 0.000022201 0.000044859 21 1 -0.000001132 0.000006586 -0.000014251 22 1 -0.000006554 0.000008280 -0.000018825 23 1 0.000008266 -0.000036362 0.000045631 24 1 -0.000013283 -0.000016855 0.000012267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306908 RMS 0.000432108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001297754 RMS 0.000202858 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 9 10 11 12 13 DE= -4.67D-05 DEPred=-2.72D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 8.1151D-01 2.0106D-01 Trust test= 1.72D+00 RLast= 6.70D-02 DXMaxT set to 4.83D-01 ITU= 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00211 0.00231 0.00234 0.00351 0.00546 Eigenvalues --- 0.01415 0.02072 0.02114 0.02121 0.02148 Eigenvalues --- 0.02149 0.02169 0.03648 0.03687 0.04706 Eigenvalues --- 0.05063 0.05288 0.05300 0.05570 0.05573 Eigenvalues --- 0.05776 0.07216 0.07871 0.15044 0.15980 Eigenvalues --- 0.15990 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16021 0.16034 0.17042 0.17980 Eigenvalues --- 0.18209 0.20341 0.21226 0.22035 0.23443 Eigenvalues --- 0.25006 0.28472 0.28486 0.29855 0.30848 Eigenvalues --- 0.33826 0.34055 0.34057 0.34068 0.34071 Eigenvalues --- 0.34193 0.34194 0.34648 0.35029 0.35115 Eigenvalues --- 0.35175 0.35382 0.37542 0.41924 0.42355 Eigenvalues --- 0.45923 0.46341 0.46753 0.48104 0.81172 Eigenvalues --- 1.10749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.07120769D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89808 -0.80217 -0.89378 0.91594 -0.11807 Iteration 1 RMS(Cart)= 0.00830228 RMS(Int)= 0.00003188 Iteration 2 RMS(Cart)= 0.00003336 RMS(Int)= 0.00002266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87734 0.00010 0.00022 0.00009 0.00030 2.87764 R2 2.91385 -0.00001 0.00013 -0.00015 -0.00003 2.91382 R3 2.91340 -0.00002 -0.00021 0.00021 0.00000 2.91340 R4 2.07329 -0.00002 -0.00003 -0.00005 -0.00008 2.07321 R5 2.68336 -0.00001 0.00008 -0.00014 -0.00003 2.68333 R6 2.60606 0.00006 0.00040 -0.00057 -0.00017 2.60589 R7 2.67513 0.00024 -0.00013 0.00047 0.00036 2.67549 R8 2.05698 -0.00001 -0.00003 0.00002 -0.00001 2.05698 R9 2.58496 -0.00003 0.00051 -0.00079 -0.00028 2.58468 R10 2.05060 0.00002 0.00012 -0.00008 0.00004 2.05064 R11 2.77866 0.00062 0.00163 0.00121 0.00281 2.78147 R12 2.05115 -0.00008 -0.00062 0.00041 -0.00021 2.05094 R13 2.77888 0.00057 0.00218 0.00091 0.00306 2.78194 R14 3.01370 -0.00130 -0.01341 -0.00324 -0.01665 2.99704 R15 2.10392 -0.00006 0.00091 -0.00018 0.00073 2.10465 R16 2.05225 -0.00005 -0.00046 0.00027 -0.00019 2.05206 R17 2.28990 -0.00042 0.00125 -0.00014 0.00111 2.29101 R18 2.28872 0.00037 0.00095 0.00091 0.00186 2.29058 R19 2.07218 -0.00002 -0.00009 0.00002 -0.00007 2.07211 R20 2.06727 0.00002 -0.00004 0.00008 0.00004 2.06731 R21 2.06892 0.00000 0.00003 -0.00006 -0.00004 2.06888 R22 2.06928 0.00000 0.00001 0.00001 0.00001 2.06929 R23 2.06722 0.00002 -0.00001 0.00007 0.00006 2.06728 R24 2.07232 0.00000 0.00011 -0.00008 0.00002 2.07235 A1 1.94028 0.00011 0.00010 0.00097 0.00106 1.94134 A2 1.93877 -0.00011 -0.00050 -0.00101 -0.00151 1.93726 A3 1.86468 0.00001 0.00061 -0.00056 0.00005 1.86473 A4 1.94971 -0.00002 -0.00001 -0.00023 -0.00024 1.94947 A5 1.88332 -0.00002 -0.00016 0.00037 0.00021 1.88353 A6 1.88324 0.00004 0.00000 0.00048 0.00048 1.88372 A7 2.11565 0.00007 -0.00004 0.00035 0.00032 2.11596 A8 2.13324 -0.00016 -0.00030 -0.00040 -0.00070 2.13254 A9 2.03359 0.00009 0.00036 0.00003 0.00039 2.03398 A10 2.17148 0.00011 0.00004 0.00033 0.00039 2.17186 A11 2.05541 -0.00003 0.00025 -0.00027 -0.00003 2.05538 A12 2.05582 -0.00009 -0.00029 -0.00008 -0.00038 2.05543 A13 2.08851 0.00002 0.00026 -0.00002 0.00023 2.08875 A14 2.08657 0.00001 -0.00017 0.00027 0.00010 2.08667 A15 2.10743 -0.00004 -0.00013 -0.00026 -0.00039 2.10704 A16 2.07666 -0.00006 -0.00004 -0.00012 -0.00022 2.07644 A17 2.14224 -0.00007 -0.00005 0.00010 0.00009 2.14233 A18 2.06340 0.00014 0.00000 0.00006 0.00010 2.06350 A19 2.06168 -0.00007 -0.00100 -0.00015 -0.00115 2.06054 A20 1.97373 0.00009 0.00115 0.00152 0.00271 1.97644 A21 1.84061 -0.00008 -0.00456 -0.00122 -0.00567 1.83494 A22 1.97387 -0.00007 0.00199 -0.00056 0.00146 1.97533 A23 1.83692 0.00013 -0.00322 -0.00038 -0.00353 1.83339 A24 1.73283 0.00002 0.00539 0.00063 0.00596 1.73879 A25 2.12036 -0.00010 -0.00025 -0.00007 -0.00039 2.11997 A26 2.12431 -0.00001 0.00044 0.00019 0.00064 2.12496 A27 2.03782 0.00011 -0.00027 -0.00010 -0.00035 2.03746 A28 2.00806 0.00098 0.00354 0.00101 0.00455 2.01261 A29 2.01467 0.00005 0.00255 -0.00157 0.00098 2.01564 A30 2.25942 -0.00102 -0.00599 0.00049 -0.00550 2.25391 A31 1.94815 -0.00001 0.00030 -0.00005 0.00025 1.94840 A32 1.91225 0.00001 -0.00025 0.00002 -0.00023 1.91202 A33 1.95232 0.00002 0.00022 0.00003 0.00026 1.95258 A34 1.87495 -0.00003 -0.00050 -0.00021 -0.00071 1.87424 A35 1.88872 0.00002 0.00031 0.00028 0.00059 1.88931 A36 1.88474 -0.00002 -0.00011 -0.00009 -0.00020 1.88454 A37 1.95378 0.00002 0.00010 0.00002 0.00012 1.95390 A38 1.91281 0.00003 0.00006 0.00027 0.00033 1.91314 A39 1.94584 -0.00008 -0.00020 -0.00060 -0.00079 1.94505 A40 1.88360 -0.00002 -0.00003 0.00009 0.00006 1.88367 A41 1.89021 0.00002 -0.00018 0.00006 -0.00012 1.89010 A42 1.87486 0.00003 0.00025 0.00018 0.00043 1.87529 D1 2.03306 0.00004 0.00911 0.00554 0.01465 2.04771 D2 -1.06674 0.00004 0.00851 0.00588 0.01439 -1.05236 D3 -2.06741 0.00001 0.00880 0.00520 0.01400 -2.05341 D4 1.11597 0.00001 0.00820 0.00554 0.01374 1.12971 D5 -0.01764 0.00001 0.00889 0.00490 0.01379 -0.00384 D6 -3.11744 0.00001 0.00829 0.00524 0.01353 -3.10391 D7 1.12091 -0.00002 0.00394 -0.00076 0.00318 1.12409 D8 -3.08769 -0.00005 0.00334 -0.00104 0.00230 -3.08539 D9 -0.99827 -0.00006 0.00317 -0.00112 0.00206 -0.99621 D10 -1.05566 0.00007 0.00453 0.00001 0.00453 -1.05112 D11 1.01892 0.00003 0.00393 -0.00027 0.00366 1.02258 D12 3.10835 0.00003 0.00376 -0.00035 0.00341 3.11176 D13 -3.12294 0.00004 0.00464 -0.00068 0.00396 -3.11899 D14 -1.04836 0.00000 0.00404 -0.00096 0.00308 -1.04529 D15 1.04106 0.00000 0.00387 -0.00104 0.00283 1.04390 D16 0.98706 -0.00002 0.00566 -0.00268 0.00298 0.99004 D17 3.07636 -0.00001 0.00573 -0.00237 0.00336 3.07972 D18 -1.13344 -0.00001 0.00596 -0.00234 0.00362 -1.12982 D19 -3.11872 0.00001 0.00541 -0.00235 0.00306 -3.11565 D20 -1.02941 0.00003 0.00548 -0.00204 0.00344 -1.02597 D21 1.04397 0.00003 0.00571 -0.00201 0.00370 1.04767 D22 -1.05138 0.00000 0.00520 -0.00173 0.00348 -1.04790 D23 1.03793 0.00002 0.00527 -0.00142 0.00385 1.04178 D24 3.11131 0.00002 0.00550 -0.00139 0.00411 3.11542 D25 -3.10829 -0.00004 0.00047 -0.00132 -0.00088 -3.10917 D26 -0.00087 -0.00007 0.00019 -0.00203 -0.00184 -0.00271 D27 -0.00621 -0.00004 0.00102 -0.00165 -0.00065 -0.00686 D28 3.10121 -0.00008 0.00074 -0.00236 -0.00161 3.09960 D29 -3.08420 0.00002 0.00230 0.00024 0.00252 -3.08168 D30 0.01594 0.00000 -0.00093 0.00068 -0.00026 0.01569 D31 0.09734 0.00002 0.00174 0.00056 0.00226 0.09960 D32 -3.08571 0.00000 -0.00149 0.00100 -0.00051 -3.08622 D33 0.00367 0.00006 -0.00068 0.00195 0.00128 0.00495 D34 3.10607 0.00002 -0.00211 0.00164 -0.00045 3.10563 D35 -3.10375 0.00010 -0.00042 0.00266 0.00224 -3.10151 D36 -0.00134 0.00005 -0.00185 0.00235 0.00051 -0.00083 D37 -0.08986 -0.00006 -0.00242 -0.00104 -0.00342 -0.09328 D38 3.09779 -0.00009 -0.00060 -0.00192 -0.00251 3.09528 D39 3.09139 -0.00001 -0.00096 -0.00074 -0.00167 3.08972 D40 -0.00414 -0.00005 0.00085 -0.00162 -0.00077 -0.00491 D41 0.17457 0.00003 0.00477 0.00002 0.00478 0.17935 D42 2.53675 -0.00005 0.00829 0.00077 0.00906 2.54581 D43 -1.87111 -0.00004 0.01260 0.00150 0.01412 -1.85699 D44 -3.01099 0.00006 0.00307 0.00086 0.00392 -3.00707 D45 -0.64881 -0.00003 0.00659 0.00160 0.00820 -0.64061 D46 1.22652 -0.00001 0.01090 0.00234 0.01326 1.23978 D47 -0.18193 -0.00001 -0.00451 0.00022 -0.00426 -0.18620 D48 2.99915 0.00002 -0.00146 -0.00021 -0.00165 2.99750 D49 -2.54406 0.00001 -0.00769 -0.00140 -0.00907 -2.55313 D50 0.63702 0.00004 -0.00464 -0.00183 -0.00646 0.63057 D51 1.86571 -0.00005 -0.01298 -0.00170 -0.01474 1.85097 D52 -1.23639 -0.00002 -0.00993 -0.00213 -0.01213 -1.24852 D53 0.39826 -0.00001 -0.00817 0.00191 -0.00621 0.39204 D54 -2.78777 0.00001 -0.00632 0.00046 -0.00581 -2.79358 D55 2.80042 -0.00009 -0.00608 0.00274 -0.00338 2.79704 D56 -0.38560 -0.00007 -0.00424 0.00130 -0.00298 -0.38858 D57 -1.54433 0.00004 -0.00623 0.00244 -0.00380 -1.54813 D58 1.55283 0.00007 -0.00439 0.00100 -0.00340 1.54943 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.035681 0.001800 NO RMS Displacement 0.008303 0.001200 NO Predicted change in Energy=-1.376611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022922 0.042858 -0.058566 2 6 0 0.010386 -0.016207 1.463020 3 6 0 1.214825 0.047946 2.212348 4 6 0 1.285278 -0.038513 3.623758 5 6 0 0.137894 -0.200569 4.350390 6 6 0 -1.158325 -0.162396 3.654098 7 6 0 -1.154527 -0.182015 2.182095 8 1 0 -2.117451 -0.292651 1.692480 9 7 0 -2.238433 -1.135085 4.288552 10 8 0 -2.044492 -1.440990 5.445533 11 8 0 -3.165026 -1.428938 3.564454 12 1 0 -1.607271 0.819071 3.928990 13 1 0 0.137697 -0.314617 5.429694 14 1 0 2.253098 -0.013746 4.113932 15 1 0 2.149891 0.138337 1.662509 16 6 0 -0.532295 -1.258074 -0.672446 17 1 0 -1.589973 -1.403758 -0.422572 18 1 0 -0.457712 -1.209301 -1.762785 19 1 0 0.024164 -2.138368 -0.334757 20 6 0 -0.736360 1.283538 -0.569511 21 1 0 -0.328524 2.211953 -0.156245 22 1 0 -0.659743 1.337904 -1.659426 23 1 0 -1.802337 1.233366 -0.316943 24 1 0 1.072133 0.139390 -0.364272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522784 0.000000 3 C 2.564705 1.419958 0.000000 4 C 3.893543 2.508912 1.415810 0.000000 5 C 4.417168 2.896058 2.406816 1.367753 0.000000 6 C 3.901454 2.487585 2.784731 2.446929 1.471890 7 C 2.541164 1.378979 2.380678 2.837540 2.524322 8 H 2.785664 2.157954 3.389739 3.920840 3.487054 9 N 5.039713 3.780569 4.199426 3.749795 2.554227 10 O 6.063919 4.702440 4.826341 4.046378 2.738757 11 O 5.045341 4.061412 4.815856 4.662832 3.610521 12 H 4.377286 3.065210 3.392008 3.032401 2.064665 13 H 5.501087 3.979919 3.412180 2.157447 1.085313 14 H 4.731451 3.472333 2.167450 1.085154 2.136564 15 H 2.737739 2.154335 1.088504 2.150658 3.374566 16 C 1.541927 2.529220 3.616649 4.821646 5.176520 17 H 2.196959 2.835825 4.113045 5.148180 5.216738 18 H 2.168703 3.471082 4.492186 5.781316 6.224404 19 H 2.198643 2.781324 3.561656 4.655067 5.071352 20 C 1.541706 2.525500 3.615598 4.839251 5.212708 21 H 2.199551 2.775172 3.560208 4.685870 5.132988 22 H 2.169315 3.468769 4.490950 5.795660 6.254680 23 H 2.194456 2.831196 4.111666 5.165285 5.254014 24 H 1.097096 2.119084 2.582188 3.997683 4.818342 6 7 8 9 10 6 C 0.000000 7 C 1.472139 0.000000 8 H 2.187427 1.085903 0.000000 9 N 1.585967 2.553499 2.732018 0.000000 10 O 2.372622 3.609305 3.925483 1.212352 0.000000 11 O 2.374661 2.740043 2.427518 1.212123 2.189567 12 H 1.113730 2.063684 2.549154 2.084796 2.756618 13 H 2.203539 3.497760 4.364968 2.760682 2.455793 14 H 3.445482 3.920742 5.004290 4.632682 4.720114 15 H 3.873133 3.360323 4.289155 5.270208 5.865015 16 C 4.506818 3.113436 3.006267 5.247622 6.304750 17 H 4.283287 2.909736 2.446679 4.763127 5.885800 18 H 5.561429 4.135571 3.941299 6.308340 7.384538 19 H 4.605835 3.398702 3.478919 5.244131 6.178789 20 C 4.484156 3.145480 3.083567 5.630873 6.731643 21 H 4.565612 3.446911 3.590416 5.882740 6.904235 22 H 5.543737 4.160799 4.002362 6.632223 7.753724 23 H 4.258177 2.944173 2.542795 5.197146 6.357433 24 H 4.605792 3.397838 3.819730 5.850890 6.779734 11 12 13 14 15 11 O 0.000000 12 H 2.759172 0.000000 13 H 3.953329 2.565594 0.000000 14 H 5.626790 3.953509 2.509318 0.000000 15 H 5.858505 4.440338 4.294854 2.458303 0.000000 16 C 4.991171 5.161717 6.210887 5.675930 3.820484 17 H 4.286934 4.886447 6.198394 6.105833 4.551066 18 H 5.979738 6.150779 7.272326 6.581310 4.510916 19 H 5.087049 5.439446 6.047136 5.410453 3.700159 20 C 5.508685 4.605511 6.269652 5.705650 3.824113 21 H 5.928358 4.501606 6.148466 5.463782 3.708138 22 H 6.420341 5.691871 7.322729 6.606305 4.513120 23 H 4.900002 4.270555 6.259698 6.134696 4.553836 24 H 5.987325 5.106200 5.886369 4.633836 2.295518 16 17 18 19 20 16 C 0.000000 17 H 1.096515 0.000000 18 H 1.093974 1.765219 0.000000 19 H 1.094805 1.775613 1.770489 0.000000 20 C 2.551867 2.823439 2.777732 3.513253 0.000000 21 H 3.514125 3.838691 3.781883 4.368243 1.095022 22 H 2.780193 3.148309 2.557294 3.782452 1.093957 23 H 2.818983 2.647769 3.140876 3.834712 1.096639 24 H 2.149899 3.077583 2.472900 2.507448 2.149847 21 22 23 24 21 H 0.000000 22 H 1.770091 0.000000 23 H 1.776396 1.765988 0.000000 24 H 2.510106 2.472499 3.075972 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 -2.575827 -0.056000 -0.136582 2 6 0 -1.144898 0.450060 -0.013232 3 6 0 -0.821014 1.810264 -0.260669 4 6 0 0.488748 2.344766 -0.202787 5 6 0 1.541105 1.526580 0.103586 6 6 0 1.271596 0.130229 0.483098 7 6 0 -0.093529 -0.387507 0.294483 8 1 0 -0.237817 -1.452603 0.449195 9 7 0 2.394542 -0.878465 -0.003544 10 8 0 3.478759 -0.381528 -0.221086 11 8 0 2.061324 -2.042543 -0.059496 12 1 0 1.447351 0.088489 1.582080 13 1 0 2.569206 1.873890 0.120555 14 1 0 0.650773 3.391299 -0.439588 15 1 0 -1.630223 2.480647 -0.544586 16 6 0 -2.698160 -1.119860 -1.245985 17 1 0 -2.119235 -2.020247 -1.008298 18 1 0 -3.744473 -1.421916 -1.349765 19 1 0 -2.358528 -0.739737 -2.214878 20 6 0 -3.094484 -0.581599 1.216784 21 1 0 -3.033718 0.179334 2.001871 22 1 0 -4.142226 -0.880174 1.117634 23 1 0 -2.531357 -1.462735 1.547092 24 1 0 -3.193437 0.803975 -0.424019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5247051 0.6028822 0.4829613 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 691.1548323137 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= 5.79D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001867 0.000111 0.000007 Ang= 0.21 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) = -554.975175782 A.U. after 12 cycles NFock= 12 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 -0.000010540 -0.000160909 -0.000068019 2 6 0.000156684 0.000108370 0.000100139 3 6 -0.000077486 0.000027533 -0.000114374 4 6 0.000037228 0.000041971 0.000048040 5 6 0.000025423 -0.000024096 0.000115691 6 6 -0.000265059 0.000107883 -0.000157743 7 6 -0.000113430 -0.000129844 0.000015845 8 1 0.000028883 -0.000015298 -0.000008946 9 7 0.000405030 0.000079046 0.000456953 10 8 -0.000091186 0.000034900 -0.000350999 11 8 -0.000164374 -0.000053200 -0.000109738 12 1 0.000020820 -0.000067903 0.000069193 13 1 0.000019117 -0.000030202 -0.000011009 14 1 0.000003876 0.000056048 0.000003135 15 1 0.000015941 -0.000094470 0.000005096 16 6 0.000014776 0.000067376 0.000021919 17 1 0.000004012 0.000002036 -0.000035337 18 1 -0.000006852 0.000002238 0.000000777 19 1 0.000006859 0.000002493 -0.000010386 20 6 -0.000003302 0.000067937 0.000018003 21 1 -0.000006003 0.000009708 -0.000010502 22 1 -0.000000006 0.000007213 0.000001115 23 1 -0.000001162 -0.000025543 0.000026222 24 1 0.000000751 -0.000013286 -0.000005074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456953 RMS 0.000108372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358712 RMS 0.000051812 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 9 10 11 12 13 14 DE= -2.21D-05 DEPred=-1.38D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 8.1151D-01 1.6647D-01 Trust test= 1.60D+00 RLast= 5.55D-02 DXMaxT set to 4.83D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00216 0.00229 0.00235 0.00318 0.00560 Eigenvalues --- 0.01416 0.02077 0.02107 0.02118 0.02138 Eigenvalues --- 0.02149 0.02155 0.03678 0.03782 0.04705 Eigenvalues --- 0.05134 0.05287 0.05407 0.05570 0.05576 Eigenvalues --- 0.05797 0.07164 0.07789 0.14437 0.15951 Eigenvalues --- 0.15983 0.15993 0.15999 0.16000 0.16001 Eigenvalues --- 0.16006 0.16011 0.16031 0.16138 0.17838 Eigenvalues --- 0.18196 0.20225 0.20820 0.22032 0.23454 Eigenvalues --- 0.24970 0.28015 0.28507 0.28554 0.30047 Eigenvalues --- 0.33825 0.34055 0.34057 0.34068 0.34070 Eigenvalues --- 0.34193 0.34194 0.34636 0.35026 0.35057 Eigenvalues --- 0.35152 0.35369 0.37102 0.41838 0.42389 Eigenvalues --- 0.45683 0.46032 0.46771 0.48490 0.80354 Eigenvalues --- 1.10702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.25100987D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25556 -0.27199 -0.19227 0.38656 -0.17786 Iteration 1 RMS(Cart)= 0.00525506 RMS(Int)= 0.00001011 Iteration 2 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87764 0.00006 0.00013 0.00015 0.00029 2.87793 R2 2.91382 -0.00006 0.00001 -0.00027 -0.00026 2.91356 R3 2.91340 0.00004 0.00002 0.00016 0.00017 2.91358 R4 2.07321 0.00000 -0.00004 0.00003 0.00000 2.07321 R5 2.68333 -0.00007 -0.00010 -0.00015 -0.00024 2.68309 R6 2.60589 0.00010 -0.00005 0.00026 0.00021 2.60610 R7 2.67549 0.00006 0.00018 0.00001 0.00019 2.67569 R8 2.05698 0.00000 0.00001 0.00001 0.00002 2.05700 R9 2.58468 0.00004 -0.00014 0.00017 0.00002 2.58470 R10 2.05064 0.00001 0.00000 0.00002 0.00002 2.05066 R11 2.78147 0.00011 0.00052 0.00010 0.00062 2.78209 R12 2.05094 -0.00001 0.00002 -0.00006 -0.00005 2.05089 R13 2.78194 0.00000 0.00034 -0.00008 0.00026 2.78220 R14 2.99704 -0.00014 -0.00138 0.00005 -0.00133 2.99571 R15 2.10465 -0.00005 -0.00031 0.00006 -0.00025 2.10440 R16 2.05206 -0.00002 -0.00009 -0.00001 -0.00009 2.05197 R17 2.29101 -0.00036 -0.00048 0.00001 -0.00047 2.29054 R18 2.29058 0.00020 0.00052 0.00002 0.00055 2.29113 R19 2.07211 -0.00001 -0.00001 -0.00003 -0.00004 2.07208 R20 2.06731 0.00000 0.00004 -0.00004 0.00000 2.06731 R21 2.06888 0.00000 -0.00002 0.00000 -0.00002 2.06887 R22 2.06929 0.00000 -0.00001 0.00002 0.00001 2.06930 R23 2.06728 0.00000 0.00003 -0.00003 0.00000 2.06728 R24 2.07235 0.00001 -0.00001 0.00003 0.00002 2.07237 A1 1.94134 0.00011 0.00032 0.00065 0.00096 1.94230 A2 1.93726 -0.00011 -0.00038 -0.00066 -0.00104 1.93621 A3 1.86473 0.00000 -0.00017 0.00030 0.00013 1.86485 A4 1.94947 -0.00001 -0.00008 -0.00004 -0.00012 1.94934 A5 1.88353 -0.00003 0.00016 -0.00015 0.00002 1.88355 A6 1.88372 0.00003 0.00017 -0.00009 0.00008 1.88380 A7 2.11596 0.00000 0.00012 -0.00005 0.00007 2.11603 A8 2.13254 -0.00004 -0.00030 0.00006 -0.00025 2.13229 A9 2.03398 0.00004 0.00016 0.00005 0.00020 2.03419 A10 2.17186 0.00001 0.00009 -0.00007 0.00003 2.17189 A11 2.05538 0.00001 0.00003 0.00006 0.00009 2.05547 A12 2.05543 -0.00002 -0.00013 0.00001 -0.00013 2.05530 A13 2.08875 -0.00001 -0.00008 0.00001 -0.00007 2.08867 A14 2.08667 0.00000 0.00009 -0.00013 -0.00004 2.08663 A15 2.10704 0.00001 -0.00003 0.00012 0.00008 2.10712 A16 2.07644 -0.00001 0.00009 0.00007 0.00016 2.07660 A17 2.14233 -0.00001 -0.00033 0.00008 -0.00024 2.14209 A18 2.06350 0.00002 0.00028 -0.00017 0.00011 2.06361 A19 2.06054 0.00000 -0.00005 -0.00018 -0.00022 2.06031 A20 1.97644 -0.00004 -0.00052 0.00017 -0.00035 1.97609 A21 1.83494 -0.00002 0.00017 -0.00039 -0.00018 1.83476 A22 1.97533 0.00002 -0.00071 0.00026 -0.00046 1.97487 A23 1.83339 0.00006 0.00146 -0.00018 0.00131 1.83469 A24 1.73879 -0.00001 -0.00006 0.00030 0.00023 1.73902 A25 2.11997 -0.00004 -0.00010 0.00008 -0.00002 2.11995 A26 2.12496 0.00000 -0.00014 0.00007 -0.00007 2.12489 A27 2.03746 0.00004 0.00024 -0.00014 0.00010 2.03756 A28 2.01261 0.00008 0.00090 -0.00001 0.00089 2.01350 A29 2.01564 -0.00002 -0.00032 -0.00008 -0.00040 2.01524 A30 2.25391 -0.00005 -0.00059 0.00011 -0.00048 2.25343 A31 1.94840 0.00002 -0.00003 0.00023 0.00020 1.94860 A32 1.91202 -0.00001 0.00001 -0.00019 -0.00018 1.91184 A33 1.95258 0.00001 0.00010 0.00005 0.00015 1.95273 A34 1.87424 -0.00002 -0.00018 -0.00018 -0.00036 1.87388 A35 1.88931 0.00000 0.00017 0.00007 0.00024 1.88955 A36 1.88454 0.00000 -0.00009 0.00000 -0.00008 1.88445 A37 1.95390 0.00002 -0.00002 0.00022 0.00019 1.95409 A38 1.91314 0.00001 0.00013 0.00004 0.00017 1.91330 A39 1.94505 -0.00005 -0.00014 -0.00039 -0.00053 1.94452 A40 1.88367 -0.00001 0.00003 -0.00005 -0.00002 1.88365 A41 1.89010 0.00001 -0.00003 0.00003 0.00000 1.89010 A42 1.87529 0.00002 0.00004 0.00015 0.00019 1.87548 D1 2.04771 0.00003 0.00189 0.00495 0.00684 2.05455 D2 -1.05236 0.00003 0.00259 0.00344 0.00602 -1.04633 D3 -2.05341 0.00003 0.00174 0.00488 0.00662 -2.04679 D4 1.12971 0.00002 0.00243 0.00337 0.00580 1.13551 D5 -0.00384 0.00001 0.00163 0.00459 0.00622 0.00238 D6 -3.10391 0.00000 0.00232 0.00308 0.00540 -3.09850 D7 1.12409 -0.00002 0.00115 0.00007 0.00122 1.12532 D8 -3.08539 -0.00004 0.00092 -0.00013 0.00079 -3.08461 D9 -0.99621 -0.00004 0.00088 -0.00022 0.00066 -0.99555 D10 -1.05112 0.00004 0.00148 0.00048 0.00196 -1.04916 D11 1.02258 0.00003 0.00124 0.00028 0.00152 1.02410 D12 3.11176 0.00002 0.00120 0.00019 0.00140 3.11316 D13 -3.11899 0.00002 0.00122 0.00071 0.00193 -3.11706 D14 -1.04529 0.00001 0.00098 0.00051 0.00149 -1.04380 D15 1.04390 0.00000 0.00095 0.00042 0.00136 1.04526 D16 0.99004 -0.00003 -0.00032 0.00173 0.00141 0.99145 D17 3.07972 -0.00003 -0.00021 0.00183 0.00162 3.08134 D18 -1.12982 -0.00003 -0.00017 0.00181 0.00164 -1.12818 D19 -3.11565 0.00002 -0.00025 0.00205 0.00179 -3.11386 D20 -1.02597 0.00003 -0.00014 0.00215 0.00201 -1.02397 D21 1.04767 0.00003 -0.00010 0.00212 0.00202 1.04969 D22 -1.04790 0.00000 0.00000 0.00179 0.00179 -1.04611 D23 1.04178 0.00001 0.00011 0.00189 0.00200 1.04378 D24 3.11542 0.00001 0.00015 0.00187 0.00202 3.11744 D25 -3.10917 -0.00004 -0.00131 -0.00185 -0.00317 -3.11234 D26 -0.00271 -0.00005 -0.00171 -0.00201 -0.00371 -0.00643 D27 -0.00686 -0.00003 -0.00198 -0.00042 -0.00241 -0.00927 D28 3.09960 -0.00005 -0.00238 -0.00058 -0.00295 3.09665 D29 -3.08168 0.00003 -0.00016 0.00160 0.00143 -3.08025 D30 0.01569 0.00003 0.00001 0.00170 0.00171 0.01739 D31 0.09960 0.00002 0.00050 0.00016 0.00065 0.10025 D32 -3.08622 0.00002 0.00068 0.00025 0.00093 -3.08529 D33 0.00495 0.00004 0.00206 0.00068 0.00275 0.00770 D34 3.10563 0.00002 0.00130 0.00071 0.00201 3.10764 D35 -3.10151 0.00005 0.00245 0.00084 0.00329 -3.09822 D36 -0.00083 0.00004 0.00169 0.00086 0.00255 0.00172 D37 -0.09328 -0.00002 -0.00059 -0.00063 -0.00122 -0.09450 D38 3.09528 -0.00004 -0.00185 -0.00018 -0.00202 3.09326 D39 3.08972 -0.00001 0.00018 -0.00065 -0.00047 3.08925 D40 -0.00491 -0.00002 -0.00107 -0.00020 -0.00127 -0.00618 D41 0.17935 0.00002 -0.00076 0.00036 -0.00040 0.17894 D42 2.54581 0.00000 -0.00259 0.00078 -0.00182 2.54400 D43 -1.85699 -0.00004 -0.00280 0.00099 -0.00180 -1.85879 D44 -3.00707 0.00002 0.00042 -0.00007 0.00035 -3.00672 D45 -0.64061 0.00001 -0.00141 0.00035 -0.00106 -0.64167 D46 1.23978 -0.00003 -0.00162 0.00056 -0.00105 1.23873 D47 -0.18620 -0.00001 0.00083 -0.00012 0.00071 -0.18549 D48 2.99750 -0.00001 0.00066 -0.00022 0.00045 2.99795 D49 -2.55313 0.00003 0.00258 -0.00050 0.00208 -2.55105 D50 0.63057 0.00003 0.00241 -0.00059 0.00182 0.63239 D51 1.85097 0.00000 0.00218 -0.00086 0.00131 1.85227 D52 -1.24852 0.00000 0.00202 -0.00095 0.00105 -1.24747 D53 0.39204 -0.00003 -0.00490 -0.00231 -0.00720 0.38485 D54 -2.79358 -0.00001 -0.00500 -0.00200 -0.00700 -2.80059 D55 2.79704 -0.00005 -0.00632 -0.00211 -0.00844 2.78861 D56 -0.38858 -0.00004 -0.00642 -0.00181 -0.00824 -0.39682 D57 -1.54813 0.00002 -0.00491 -0.00208 -0.00698 -1.55511 D58 1.54943 0.00003 -0.00502 -0.00177 -0.00679 1.54264 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.019643 0.001800 NO RMS Displacement 0.005255 0.001200 NO Predicted change in Energy=-1.534709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023296 0.040384 -0.058669 2 6 0 0.010418 -0.017888 1.463098 3 6 0 1.214302 0.049553 2.212785 4 6 0 1.284107 -0.032301 3.624604 5 6 0 0.136738 -0.196088 4.350895 6 6 0 -1.159561 -0.163031 3.653802 7 6 0 -1.154706 -0.185178 2.181699 8 1 0 -2.116916 -0.299134 1.691550 9 7 0 -2.235527 -1.139134 4.288289 10 8 0 -2.037357 -1.450364 5.442869 11 8 0 -3.164773 -1.430786 3.566220 12 1 0 -1.612042 0.816833 3.928079 13 1 0 0.136530 -0.308611 5.430333 14 1 0 2.251572 -0.003351 4.115268 15 1 0 2.149692 0.138327 1.663213 16 6 0 -0.537377 -1.257710 -0.673251 17 1 0 -1.596108 -1.398353 -0.425037 18 1 0 -0.461290 -1.208993 -1.763489 19 1 0 0.014498 -2.140755 -0.335251 20 6 0 -0.731086 1.284505 -0.568782 21 1 0 -0.318412 2.211252 -0.156562 22 1 0 -0.656273 1.338232 -1.658855 23 1 0 -1.796758 1.238962 -0.314003 24 1 0 1.072850 0.132763 -0.364475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522937 0.000000 3 C 2.564777 1.419829 0.000000 4 C 3.893768 2.508904 1.415912 0.000000 5 C 4.417357 2.896046 2.406865 1.367765 0.000000 6 C 3.901662 2.487791 2.785130 2.447337 1.472217 7 C 2.541223 1.379090 2.380811 2.837808 2.524551 8 H 2.785506 2.157971 3.389731 3.921078 3.487361 9 N 5.038807 3.779307 4.197858 3.748783 2.553604 10 O 6.060985 4.699356 4.822497 4.043404 2.737208 11 O 5.046578 4.062173 4.816585 4.663872 3.611118 12 H 4.378511 3.066801 3.393990 3.033283 2.064707 13 H 5.501250 3.979871 3.412109 2.157298 1.085287 14 H 4.731688 3.472317 2.167526 1.085163 2.136631 15 H 2.737888 2.154284 1.088515 2.150676 3.374530 16 C 1.541789 2.530064 3.620293 4.826074 5.179143 17 H 2.196966 2.837546 4.117395 5.153769 5.220893 18 H 2.168450 3.471614 4.494697 5.784683 6.226500 19 H 2.198623 2.782201 3.567838 4.662396 5.075100 20 C 1.541799 2.524795 3.612029 4.835232 5.210422 21 H 2.199777 2.774977 3.554709 4.679617 5.130265 22 H 2.169521 3.468448 4.488802 5.792959 6.253007 23 H 2.194170 2.829072 4.106803 5.159502 5.249672 24 H 1.097094 2.119311 2.582479 3.998078 4.818626 6 7 8 9 10 6 C 0.000000 7 C 1.472277 0.000000 8 H 2.187575 1.085855 0.000000 9 N 1.585261 2.552631 2.731798 0.000000 10 O 2.372449 3.607630 3.924800 1.212102 0.000000 11 O 2.373973 2.740221 2.427557 1.212412 2.189351 12 H 1.113598 2.064709 2.549969 2.084297 2.759650 13 H 2.203885 3.498020 4.365387 2.760559 2.455513 14 H 3.445908 3.921030 5.004556 4.631846 4.717127 15 H 3.873554 3.360436 4.289070 5.268118 5.860130 16 C 4.506531 3.111617 3.001016 5.245441 6.300316 17 H 4.284101 2.908901 2.441202 4.763558 5.884702 18 H 5.561354 4.134432 3.937796 6.306885 7.380639 19 H 4.604601 3.395049 3.470219 5.238604 6.170366 20 C 4.484325 3.147153 3.088290 5.632806 6.732444 21 H 4.567672 3.451048 3.598913 5.887029 6.907665 22 H 5.543592 4.161619 4.004954 6.633242 7.753589 23 H 4.256182 2.944306 2.547643 5.198937 6.358611 24 H 4.606268 3.397955 3.819474 5.849042 6.775317 11 12 13 14 15 11 O 0.000000 12 H 2.755669 0.000000 13 H 3.953833 2.565326 0.000000 14 H 5.628128 3.954144 2.509180 0.000000 15 H 5.858933 4.443043 4.294620 2.458256 0.000000 16 C 4.990620 5.160511 6.213588 5.681687 3.824700 17 H 4.288577 4.884355 6.202816 6.112695 4.555568 18 H 5.980285 6.149971 7.274554 6.585816 4.513843 19 H 5.082647 5.437733 6.050917 5.420343 3.707712 20 C 5.513065 4.606144 6.267388 5.700451 3.820262 21 H 5.935093 4.505793 6.145736 5.455072 3.701369 22 H 6.423508 5.692028 7.321012 6.602719 4.511025 23 H 4.904606 4.267033 6.255396 6.127867 4.549203 24 H 5.987696 5.109072 5.886535 4.634221 2.295896 16 17 18 19 20 16 C 0.000000 17 H 1.096495 0.000000 18 H 1.093975 1.764971 0.000000 19 H 1.094797 1.775746 1.770429 0.000000 20 C 2.551723 2.822526 2.778064 3.513237 0.000000 21 H 3.514059 3.838468 3.781627 4.368378 1.095028 22 H 2.779292 3.145552 2.556819 3.782223 1.093957 23 H 2.819303 2.647267 3.142764 3.834526 1.096651 24 H 2.149789 3.077552 2.472071 2.507957 2.149985 21 22 23 24 21 H 0.000000 22 H 1.770084 0.000000 23 H 1.776413 1.766122 0.000000 24 H 2.509772 2.473549 3.075854 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 -2.575369 -0.056610 -0.140080 2 6 0 -1.144350 0.449561 -0.016338 3 6 0 -0.820205 1.809383 -0.264792 4 6 0 0.489179 2.344642 -0.203018 5 6 0 1.541169 1.526715 0.105357 6 6 0 1.271455 0.129959 0.484501 7 6 0 -0.093465 -0.387924 0.293738 8 1 0 -0.238080 -1.452916 0.448521 9 7 0 2.394163 -0.877801 -0.002325 10 8 0 3.476337 -0.380321 -0.227276 11 8 0 2.062960 -2.043063 -0.051453 12 1 0 1.447089 0.088084 1.583364 13 1 0 2.569118 1.874334 0.123482 14 1 0 0.651261 3.391331 -0.439128 15 1 0 -1.628534 2.478901 -0.553262 16 6 0 -2.696610 -1.128554 -1.241601 17 1 0 -2.120396 -2.028393 -0.995492 18 1 0 -3.743235 -1.429387 -1.345795 19 1 0 -2.353819 -0.756525 -2.212512 20 6 0 -3.096725 -0.571906 1.216313 21 1 0 -3.038530 0.195180 1.995594 22 1 0 -4.143912 -0.872457 1.117254 23 1 0 -2.533101 -1.449717 1.554573 24 1 0 -3.191852 0.801647 -0.434971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5247055 0.6030650 0.4829992 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 691.1809377201 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= 5.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001309 0.000116 0.000007 Ang= 0.15 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) = -554.975177742 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 0.000011164 -0.000141772 -0.000008216 2 6 0.000012196 0.000077980 0.000008485 3 6 -0.000028780 0.000032449 -0.000014666 4 6 -0.000014679 0.000008812 0.000023387 5 6 0.000019345 0.000018308 -0.000013739 6 6 0.000059025 0.000025121 -0.000070818 7 6 0.000004599 -0.000013094 0.000051075 8 1 -0.000005567 -0.000020781 -0.000006339 9 7 -0.000087824 -0.000082046 0.000017292 10 8 0.000003378 0.000000634 -0.000000548 11 8 0.000040517 0.000025704 0.000001608 12 1 0.000002200 -0.000003020 -0.000005729 13 1 0.000002487 0.000002159 0.000001654 14 1 -0.000002064 0.000010502 0.000000203 15 1 0.000000616 -0.000022250 0.000002315 16 6 0.000001383 0.000056648 -0.000001727 17 1 -0.000000113 -0.000011740 -0.000022845 18 1 -0.000002376 -0.000000110 0.000001547 19 1 0.000002537 0.000004066 0.000001609 20 6 -0.000015780 0.000052345 0.000008878 21 1 -0.000006231 -0.000000837 0.000003031 22 1 0.000005165 0.000003164 -0.000001005 23 1 -0.000003648 -0.000007998 0.000014910 24 1 0.000002450 -0.000014243 0.000009636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141772 RMS 0.000030791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081316 RMS 0.000018973 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 9 10 11 12 13 14 15 DE= -1.96D-06 DEPred=-1.53D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 8.1151D-01 8.0625D-02 Trust test= 1.28D+00 RLast= 2.69D-02 DXMaxT set to 4.83D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00176 0.00230 0.00235 0.00274 0.00522 Eigenvalues --- 0.01415 0.01775 0.02101 0.02119 0.02139 Eigenvalues --- 0.02150 0.02152 0.03679 0.03708 0.04710 Eigenvalues --- 0.05216 0.05284 0.05447 0.05568 0.05576 Eigenvalues --- 0.05732 0.07241 0.07798 0.14682 0.15516 Eigenvalues --- 0.15984 0.15992 0.15999 0.16000 0.16002 Eigenvalues --- 0.16007 0.16024 0.16027 0.16123 0.18194 Eigenvalues --- 0.18532 0.20729 0.21822 0.22111 0.23465 Eigenvalues --- 0.24944 0.27171 0.28460 0.28587 0.30089 Eigenvalues --- 0.33825 0.34055 0.34057 0.34069 0.34069 Eigenvalues --- 0.34193 0.34195 0.34688 0.35027 0.35098 Eigenvalues --- 0.35156 0.35361 0.37336 0.41868 0.42533 Eigenvalues --- 0.45514 0.46055 0.46969 0.49040 0.81224 Eigenvalues --- 1.07820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.68148539D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41923 -0.36531 -0.09134 0.05064 -0.01322 Iteration 1 RMS(Cart)= 0.00643590 RMS(Int)= 0.00001126 Iteration 2 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87793 -0.00001 0.00014 -0.00006 0.00008 2.87801 R2 2.91356 -0.00003 -0.00012 -0.00012 -0.00024 2.91332 R3 2.91358 0.00004 0.00007 0.00017 0.00024 2.91382 R4 2.07321 0.00000 0.00000 -0.00001 -0.00001 2.07319 R5 2.68309 -0.00002 -0.00011 -0.00004 -0.00015 2.68294 R6 2.60610 -0.00001 0.00009 -0.00007 0.00002 2.60612 R7 2.67569 0.00001 0.00010 0.00001 0.00011 2.67579 R8 2.05700 0.00000 0.00001 -0.00001 0.00000 2.05699 R9 2.58470 -0.00003 0.00000 -0.00008 -0.00008 2.58462 R10 2.05066 0.00000 0.00001 0.00000 0.00000 2.05066 R11 2.78209 0.00000 0.00034 0.00003 0.00037 2.78245 R12 2.05089 0.00000 -0.00003 0.00001 -0.00002 2.05087 R13 2.78220 -0.00005 0.00016 -0.00009 0.00008 2.78228 R14 2.99571 0.00007 -0.00098 0.00003 -0.00095 2.99476 R15 2.10440 0.00000 -0.00008 0.00003 -0.00005 2.10435 R16 2.05197 0.00001 -0.00004 0.00003 -0.00001 2.05196 R17 2.29054 0.00000 -0.00022 0.00005 -0.00017 2.29037 R18 2.29113 -0.00004 0.00027 -0.00006 0.00021 2.29134 R19 2.07208 0.00000 -0.00002 0.00000 -0.00002 2.07206 R20 2.06731 0.00000 0.00000 -0.00001 -0.00001 2.06731 R21 2.06887 0.00000 -0.00001 -0.00001 -0.00002 2.06885 R22 2.06930 0.00000 0.00001 -0.00001 0.00000 2.06930 R23 2.06728 0.00000 0.00000 0.00001 0.00001 2.06729 R24 2.07237 0.00001 0.00001 0.00002 0.00003 2.07240 A1 1.94230 0.00008 0.00045 0.00066 0.00112 1.94342 A2 1.93621 -0.00008 -0.00051 -0.00063 -0.00114 1.93508 A3 1.86485 -0.00001 0.00006 -0.00018 -0.00012 1.86474 A4 1.94934 0.00000 -0.00007 0.00002 -0.00006 1.94929 A5 1.88355 -0.00002 0.00002 0.00007 0.00009 1.88363 A6 1.88380 0.00003 0.00006 0.00005 0.00011 1.88391 A7 2.11603 0.00001 0.00005 0.00002 0.00007 2.11611 A8 2.13229 0.00000 -0.00014 0.00001 -0.00013 2.13216 A9 2.03419 0.00000 0.00010 -0.00003 0.00007 2.03426 A10 2.17189 0.00000 0.00003 0.00004 0.00007 2.17196 A11 2.05547 0.00000 0.00003 -0.00001 0.00002 2.05549 A12 2.05530 0.00000 -0.00007 -0.00004 -0.00010 2.05520 A13 2.08867 -0.00001 -0.00003 -0.00002 -0.00005 2.08863 A14 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A15 2.10712 0.00000 0.00002 0.00001 0.00003 2.10715 A16 2.07660 -0.00001 0.00004 -0.00003 0.00001 2.07661 A17 2.14209 0.00000 -0.00010 0.00003 -0.00007 2.14202 A18 2.06361 0.00001 0.00007 0.00001 0.00008 2.06369 A19 2.06031 0.00001 -0.00011 0.00006 -0.00005 2.06026 A20 1.97609 0.00003 0.00002 0.00029 0.00030 1.97639 A21 1.83476 -0.00001 -0.00027 -0.00021 -0.00049 1.83427 A22 1.97487 -0.00003 -0.00016 -0.00005 -0.00021 1.97466 A23 1.83469 0.00000 0.00044 -0.00033 0.00011 1.83480 A24 1.73902 0.00000 0.00019 0.00017 0.00036 1.73938 A25 2.11995 0.00000 -0.00004 0.00000 -0.00004 2.11992 A26 2.12489 0.00000 -0.00001 0.00002 0.00001 2.12490 A27 2.03756 0.00000 0.00005 -0.00002 0.00003 2.03759 A28 2.01350 0.00002 0.00059 0.00003 0.00062 2.01412 A29 2.01524 -0.00004 -0.00022 -0.00008 -0.00031 2.01494 A30 2.25343 0.00003 -0.00036 0.00005 -0.00031 2.25312 A31 1.94860 0.00003 0.00009 0.00028 0.00036 1.94897 A32 1.91184 0.00000 -0.00008 -0.00006 -0.00014 1.91169 A33 1.95273 -0.00001 0.00008 -0.00004 0.00003 1.95277 A34 1.87388 -0.00002 -0.00018 -0.00018 -0.00036 1.87352 A35 1.88955 -0.00001 0.00013 0.00001 0.00013 1.88968 A36 1.88445 0.00000 -0.00004 -0.00001 -0.00006 1.88439 A37 1.95409 0.00000 0.00009 -0.00004 0.00005 1.95414 A38 1.91330 0.00000 0.00008 0.00006 0.00015 1.91345 A39 1.94452 -0.00002 -0.00027 -0.00012 -0.00039 1.94413 A40 1.88365 0.00000 0.00000 0.00002 0.00001 1.88366 A41 1.89010 0.00000 0.00000 -0.00006 -0.00006 1.89004 A42 1.87548 0.00001 0.00010 0.00015 0.00025 1.87574 D1 2.05455 0.00003 0.00333 0.00626 0.00959 2.06414 D2 -1.04633 0.00003 0.00297 0.00623 0.00920 -1.03714 D3 -2.04679 0.00003 0.00319 0.00630 0.00950 -2.03729 D4 1.13551 0.00002 0.00283 0.00627 0.00910 1.14462 D5 0.00238 0.00001 0.00302 0.00592 0.00894 0.01132 D6 -3.09850 0.00001 0.00266 0.00589 0.00855 -3.08995 D7 1.12532 -0.00002 0.00052 0.00146 0.00198 1.12730 D8 -3.08461 -0.00002 0.00030 0.00138 0.00167 -3.08293 D9 -0.99555 -0.00002 0.00024 0.00129 0.00153 -0.99403 D10 -1.04916 0.00003 0.00090 0.00177 0.00268 -1.04648 D11 1.02410 0.00002 0.00068 0.00169 0.00237 1.02647 D12 3.11316 0.00002 0.00062 0.00160 0.00222 3.11538 D13 -3.11706 0.00001 0.00086 0.00166 0.00252 -3.11454 D14 -1.04380 0.00001 0.00064 0.00157 0.00221 -1.04158 D15 1.04526 0.00000 0.00058 0.00149 0.00206 1.04732 D16 0.99145 -0.00003 0.00073 -0.00066 0.00007 0.99152 D17 3.08134 -0.00003 0.00084 -0.00062 0.00022 3.08156 D18 -1.12818 -0.00002 0.00085 -0.00046 0.00039 -1.12780 D19 -3.11386 0.00001 0.00088 -0.00025 0.00064 -3.11323 D20 -1.02397 0.00002 0.00099 -0.00021 0.00078 -1.02319 D21 1.04969 0.00002 0.00100 -0.00005 0.00095 1.05064 D22 -1.04611 0.00001 0.00090 -0.00012 0.00078 -1.04533 D23 1.04378 0.00001 0.00101 -0.00009 0.00093 1.04471 D24 3.11744 0.00001 0.00102 0.00007 0.00109 3.11853 D25 -3.11234 -0.00001 -0.00139 -0.00053 -0.00193 -3.11427 D26 -0.00643 -0.00001 -0.00171 -0.00067 -0.00239 -0.00881 D27 -0.00927 -0.00001 -0.00105 -0.00051 -0.00156 -0.01083 D28 3.09665 -0.00001 -0.00137 -0.00065 -0.00202 3.09462 D29 -3.08025 0.00000 0.00076 0.00029 0.00104 -3.07920 D30 0.01739 0.00001 0.00075 0.00057 0.00132 0.01872 D31 0.10025 0.00000 0.00041 0.00026 0.00067 0.10092 D32 -3.08529 0.00001 0.00040 0.00054 0.00095 -3.08434 D33 0.00770 0.00001 0.00123 0.00034 0.00157 0.00927 D34 3.10764 0.00001 0.00084 0.00018 0.00102 3.10865 D35 -3.09822 0.00001 0.00155 0.00048 0.00203 -3.09618 D36 0.00172 0.00001 0.00116 0.00032 0.00147 0.00319 D37 -0.09450 0.00000 -0.00071 0.00009 -0.00063 -0.09512 D38 3.09326 -0.00001 -0.00102 -0.00002 -0.00104 3.09222 D39 3.08925 0.00000 -0.00031 0.00025 -0.00006 3.08919 D40 -0.00618 0.00000 -0.00062 0.00014 -0.00047 -0.00665 D41 0.17894 -0.00001 0.00012 -0.00030 -0.00018 0.17876 D42 2.54400 -0.00002 -0.00026 0.00004 -0.00022 2.54378 D43 -1.85879 0.00000 -0.00017 0.00024 0.00007 -1.85872 D44 -3.00672 0.00000 0.00040 -0.00020 0.00021 -3.00652 D45 -0.64167 -0.00001 0.00003 0.00014 0.00017 -0.64150 D46 1.23873 0.00000 0.00012 0.00034 0.00046 1.23919 D47 -0.18549 0.00001 0.00004 0.00012 0.00016 -0.18533 D48 2.99795 0.00000 0.00005 -0.00015 -0.00011 2.99785 D49 -2.55105 -0.00001 0.00034 -0.00036 -0.00002 -2.55108 D50 0.63239 -0.00001 0.00035 -0.00063 -0.00028 0.63211 D51 1.85227 0.00000 -0.00006 -0.00035 -0.00041 1.85186 D52 -1.24747 0.00000 -0.00005 -0.00063 -0.00067 -1.24814 D53 0.38485 0.00000 -0.00276 -0.00096 -0.00372 0.38112 D54 -2.80059 -0.00001 -0.00274 -0.00099 -0.00373 -2.80432 D55 2.78861 0.00001 -0.00310 -0.00060 -0.00370 2.78491 D56 -0.39682 0.00000 -0.00308 -0.00063 -0.00371 -0.40053 D57 -1.55511 0.00000 -0.00255 -0.00091 -0.00346 -1.55858 D58 1.54264 -0.00001 -0.00253 -0.00094 -0.00347 1.53917 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.025477 0.001800 NO RMS Displacement 0.006436 0.001200 NO Predicted change in Energy=-8.705376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023488 0.037440 -0.058785 2 6 0 0.010304 -0.019536 1.463071 3 6 0 1.213550 0.053015 2.213155 4 6 0 1.282948 -0.025100 3.625263 5 6 0 0.135897 -0.191996 4.351272 6 6 0 -1.160348 -0.165353 3.653393 7 6 0 -1.154596 -0.190061 2.181295 8 1 0 -2.116040 -0.308833 1.690796 9 7 0 -2.232669 -1.144243 4.288495 10 8 0 -2.032582 -1.456438 5.442390 11 8 0 -3.162314 -1.437243 3.567294 12 1 0 -1.616329 0.813378 3.925812 13 1 0 0.135692 -0.302821 5.430874 14 1 0 2.250055 0.008641 4.116330 15 1 0 2.149028 0.142479 1.663845 16 6 0 -0.544509 -1.257088 -0.673843 17 1 0 -1.604666 -1.390873 -0.427981 18 1 0 -0.466047 -1.209159 -1.763944 19 1 0 0.001016 -2.143597 -0.334634 20 6 0 -0.724099 1.286070 -0.568273 21 1 0 -0.305839 2.210393 -0.156240 22 1 0 -0.649923 1.339564 -1.658406 23 1 0 -1.789740 1.246421 -0.312312 24 1 0 1.073541 0.124077 -0.364536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522980 0.000000 3 C 2.564800 1.419750 0.000000 4 C 3.893888 2.508930 1.415969 0.000000 5 C 4.417452 2.896070 2.406846 1.367724 0.000000 6 C 3.901648 2.487810 2.785204 2.447480 1.472412 7 C 2.541181 1.379100 2.380802 2.837936 2.524714 8 H 2.785412 2.157983 3.389685 3.921198 3.487550 9 N 5.038399 3.778745 4.197248 3.748590 2.553591 10 O 6.059871 4.698197 4.821181 4.042700 2.737089 11 O 5.047026 4.062407 4.816923 4.664532 3.611572 12 H 4.378138 3.066720 3.394047 3.033015 2.064482 13 H 5.501338 3.979878 3.412054 2.157210 1.085275 14 H 4.731810 3.472328 2.167577 1.085164 2.136613 15 H 2.737956 2.154228 1.088515 2.150660 3.374438 16 C 1.541662 2.530959 3.625175 4.831119 5.181617 17 H 2.197105 2.839854 4.123439 5.160663 5.225718 18 H 2.168230 3.472137 4.497937 5.788310 6.228388 19 H 2.198527 2.782708 3.575832 4.670350 5.077859 20 C 1.541927 2.523948 3.607111 4.830440 5.208281 21 H 2.199927 2.773932 3.546386 4.671343 5.126818 22 H 2.169746 3.467950 4.485167 5.789255 6.251354 23 H 2.194016 2.827506 4.101457 5.153900 5.246536 24 H 1.097088 2.119256 2.582468 3.998075 4.818498 6 7 8 9 10 6 C 0.000000 7 C 1.472317 0.000000 8 H 2.187629 1.085850 0.000000 9 N 1.584757 2.552057 2.731217 0.000000 10 O 2.372384 3.606843 3.924082 1.212013 0.000000 11 O 2.373391 2.739961 2.426776 1.212525 2.189211 12 H 1.113573 2.064806 2.550365 2.084153 2.761402 13 H 2.204099 3.498188 4.365606 2.760826 2.456090 14 H 3.446075 3.921161 5.004677 4.631804 4.716553 15 H 3.873633 3.360397 4.288964 5.267230 5.858311 16 C 4.505121 3.108467 2.993396 5.242844 6.297810 17 H 4.284499 2.907376 2.433420 4.764489 5.886312 18 H 5.560496 4.132501 3.932975 6.305329 7.378782 19 H 4.600715 3.388457 3.456972 5.230810 6.162931 20 C 4.485466 3.150304 3.095903 5.636524 6.735099 21 H 4.570302 3.456391 3.610384 5.892531 6.911726 22 H 5.544414 4.163863 4.010471 6.636265 7.755688 23 H 4.256296 2.947026 2.556898 5.203737 6.362470 24 H 4.606277 3.397725 3.819062 5.847252 6.772476 11 12 13 14 15 11 O 0.000000 12 H 2.753888 0.000000 13 H 3.954325 2.565285 0.000000 14 H 5.629010 3.953837 2.509096 0.000000 15 H 5.859094 4.443479 4.294452 2.458212 0.000000 16 C 4.987244 5.156787 6.216178 5.688358 3.831280 17 H 4.288431 4.879997 6.207969 6.121134 4.562578 18 H 5.978626 6.147123 7.276602 6.590741 4.518326 19 H 5.072537 5.432394 6.053732 5.431518 3.719411 20 C 5.519442 4.606117 6.265268 5.694114 3.813791 21 H 5.943854 4.509122 6.142234 5.443819 3.689898 22 H 6.428897 5.691600 7.319325 6.597637 4.506050 23 H 4.912978 4.263718 6.252329 6.120860 4.542882 24 H 5.986608 5.110540 5.886304 4.634186 2.295939 16 17 18 19 20 16 C 0.000000 17 H 1.096485 0.000000 18 H 1.093971 1.764729 0.000000 19 H 1.094787 1.775815 1.770381 0.000000 20 C 2.551676 2.821543 2.778918 3.513259 0.000000 21 H 3.514016 3.837957 3.782025 4.368434 1.095028 22 H 2.779043 3.143369 2.557526 3.782659 1.093962 23 H 2.819373 2.646309 3.144721 3.833996 1.096668 24 H 2.149738 3.077644 2.471071 2.508695 2.150173 21 22 23 24 21 H 0.000000 22 H 1.770097 0.000000 23 H 1.776391 1.766304 0.000000 24 H 2.509740 2.474235 3.075835 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 -2.574889 -0.058044 -0.144043 2 6 0 -1.144069 0.448736 -0.019958 3 6 0 -0.820148 1.808329 -0.269498 4 6 0 0.488781 2.344568 -0.205297 5 6 0 1.540733 1.527371 0.104952 6 6 0 1.271209 0.130440 0.484339 7 6 0 -0.093256 -0.388164 0.291984 8 1 0 -0.237593 -1.453174 0.446871 9 7 0 2.394432 -0.876986 -0.000344 10 8 0 3.475868 -0.379438 -0.228199 11 8 0 2.064420 -2.042871 -0.045303 12 1 0 1.445310 0.089668 1.583462 13 1 0 2.568466 1.875539 0.124054 14 1 0 0.650599 3.391266 -0.441558 15 1 0 -1.628080 2.476884 -0.561296 16 6 0 -2.694156 -1.140920 -1.234857 17 1 0 -2.121514 -2.039818 -0.977286 18 1 0 -3.741102 -1.440226 -1.340178 19 1 0 -2.346609 -0.779736 -2.208158 20 6 0 -3.100050 -0.559323 1.216274 21 1 0 -3.043877 0.215704 1.987808 22 1 0 -4.146973 -0.860931 1.117590 23 1 0 -2.537022 -1.433479 1.564889 24 1 0 -3.189859 0.797716 -0.449146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5250297 0.6031501 0.4828937 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 691.1922960334 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= 5.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001813 0.000180 -0.000068 Ang= 0.21 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) = -554.975177841 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 0.000019737 -0.000093964 0.000030524 2 6 -0.000043602 0.000005865 -0.000043943 3 6 0.000012903 0.000039882 0.000032494 4 6 -0.000011576 -0.000009096 -0.000021154 5 6 -0.000058767 -0.000000295 -0.000055881 6 6 0.000228289 0.000039250 -0.000020735 7 6 0.000025827 0.000029170 0.000076564 8 1 -0.000009296 -0.000014302 0.000001693 9 7 -0.000288902 -0.000138659 -0.000133549 10 8 0.000081509 0.000000213 0.000140313 11 8 0.000083855 0.000036020 0.000021667 12 1 -0.000022962 0.000016132 -0.000022174 13 1 -0.000010365 0.000019634 0.000010583 14 1 -0.000001602 -0.000008637 -0.000002380 15 1 -0.000003314 0.000023908 -0.000000898 16 6 -0.000000197 0.000041703 -0.000005117 17 1 0.000004257 -0.000009232 -0.000019434 18 1 -0.000001625 0.000002481 0.000003375 19 1 0.000005651 0.000001387 0.000001342 20 6 -0.000008449 0.000036831 -0.000010017 21 1 -0.000004915 0.000002865 0.000004260 22 1 0.000004074 0.000001294 -0.000001762 23 1 0.000000967 -0.000008236 0.000020340 24 1 -0.000001497 -0.000014214 -0.000006109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288902 RMS 0.000058768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154403 RMS 0.000028283 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 9 10 11 12 13 14 15 16 DE= -9.90D-08 DEPred=-8.71D-07 R= 1.14D-01 Trust test= 1.14D-01 RLast= 2.58D-02 DXMaxT set to 4.83D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00087 0.00232 0.00239 0.00253 0.00490 Eigenvalues --- 0.01422 0.01950 0.02113 0.02118 0.02149 Eigenvalues --- 0.02150 0.02216 0.03683 0.03737 0.04728 Eigenvalues --- 0.05166 0.05271 0.05339 0.05566 0.05575 Eigenvalues --- 0.05699 0.07362 0.07915 0.14571 0.15196 Eigenvalues --- 0.15987 0.15993 0.15999 0.16000 0.16003 Eigenvalues --- 0.16007 0.16024 0.16034 0.16165 0.17912 Eigenvalues --- 0.18204 0.20671 0.21092 0.22058 0.23481 Eigenvalues --- 0.25040 0.28275 0.28482 0.29752 0.30346 Eigenvalues --- 0.33825 0.34055 0.34057 0.34068 0.34071 Eigenvalues --- 0.34193 0.34196 0.34844 0.35029 0.35131 Eigenvalues --- 0.35189 0.35383 0.37355 0.42095 0.42343 Eigenvalues --- 0.45878 0.46515 0.46977 0.48211 0.84244 Eigenvalues --- 1.11181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.19674999D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.32430 -1.35733 -0.07040 0.14393 -0.04051 Iteration 1 RMS(Cart)= 0.01252113 RMS(Int)= 0.00004264 Iteration 2 RMS(Cart)= 0.00006637 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87801 -0.00002 0.00006 0.00001 0.00007 2.87808 R2 2.91332 -0.00002 -0.00030 -0.00016 -0.00046 2.91285 R3 2.91382 0.00002 0.00032 0.00011 0.00043 2.91425 R4 2.07319 0.00000 -0.00001 -0.00001 -0.00002 2.07318 R5 2.68294 0.00001 -0.00017 0.00002 -0.00016 2.68278 R6 2.60612 -0.00001 0.00003 0.00007 0.00010 2.60622 R7 2.67579 -0.00002 0.00009 0.00000 0.00009 2.67588 R8 2.05699 0.00000 0.00000 0.00000 0.00000 2.05700 R9 2.58462 0.00000 -0.00007 0.00005 -0.00003 2.58460 R10 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R11 2.78245 -0.00008 0.00024 -0.00014 0.00011 2.78256 R12 2.05087 0.00001 -0.00001 0.00001 0.00000 2.05088 R13 2.78228 -0.00006 -0.00010 -0.00007 -0.00016 2.78211 R14 2.99476 0.00015 -0.00022 -0.00002 -0.00025 2.99451 R15 2.10435 0.00002 -0.00007 0.00010 0.00004 2.10438 R16 2.05196 0.00001 0.00000 0.00001 0.00001 2.05197 R17 2.29037 0.00015 -0.00018 0.00007 -0.00011 2.29026 R18 2.29134 -0.00009 0.00013 -0.00005 0.00009 2.29143 R19 2.07206 0.00000 -0.00002 -0.00004 -0.00006 2.07199 R20 2.06731 0.00000 -0.00002 -0.00001 -0.00003 2.06728 R21 2.06885 0.00000 -0.00002 0.00001 -0.00001 2.06883 R22 2.06930 0.00000 0.00000 0.00003 0.00003 2.06933 R23 2.06729 0.00000 0.00001 0.00002 0.00002 2.06731 R24 2.07240 0.00000 0.00004 0.00000 0.00005 2.07245 A1 1.94342 0.00006 0.00134 0.00076 0.00210 1.94552 A2 1.93508 -0.00005 -0.00132 -0.00072 -0.00204 1.93304 A3 1.86474 0.00000 -0.00017 0.00023 0.00006 1.86480 A4 1.94929 0.00000 -0.00003 -0.00010 -0.00013 1.94916 A5 1.88363 -0.00002 0.00008 -0.00014 -0.00006 1.88358 A6 1.88391 0.00002 0.00009 -0.00003 0.00006 1.88397 A7 2.11611 -0.00001 0.00005 -0.00001 0.00004 2.11615 A8 2.13216 0.00003 -0.00008 0.00012 0.00004 2.13221 A9 2.03426 -0.00002 0.00004 -0.00006 -0.00002 2.03424 A10 2.17196 -0.00001 0.00006 -0.00001 0.00004 2.17200 A11 2.05549 0.00000 0.00003 0.00000 0.00003 2.05553 A12 2.05520 0.00001 -0.00010 0.00001 -0.00009 2.05511 A13 2.08863 0.00000 -0.00006 0.00004 -0.00002 2.08861 A14 2.08663 0.00000 -0.00002 0.00000 -0.00003 2.08660 A15 2.10715 0.00000 0.00007 -0.00003 0.00003 2.10718 A16 2.07661 0.00000 0.00002 -0.00009 -0.00007 2.07654 A17 2.14202 0.00001 -0.00004 0.00005 0.00000 2.14202 A18 2.06369 -0.00001 0.00004 0.00003 0.00006 2.06375 A19 2.06026 0.00001 0.00000 0.00006 0.00006 2.06032 A20 1.97639 0.00001 0.00025 0.00017 0.00042 1.97681 A21 1.83427 0.00001 -0.00035 -0.00008 -0.00043 1.83384 A22 1.97466 -0.00001 -0.00022 0.00005 -0.00017 1.97449 A23 1.83480 -0.00002 0.00011 -0.00022 -0.00011 1.83469 A24 1.73938 0.00000 0.00022 -0.00007 0.00015 1.73953 A25 2.11992 0.00002 -0.00001 -0.00001 -0.00002 2.11990 A26 2.12490 0.00000 0.00001 0.00001 0.00001 2.12491 A27 2.03759 -0.00002 0.00002 0.00000 0.00002 2.03761 A28 2.01412 -0.00008 0.00031 -0.00002 0.00030 2.01441 A29 2.01494 -0.00001 -0.00034 0.00000 -0.00034 2.01460 A30 2.25312 0.00008 0.00003 0.00001 0.00004 2.25316 A31 1.94897 0.00002 0.00047 0.00024 0.00071 1.94967 A32 1.91169 -0.00001 -0.00017 -0.00016 -0.00033 1.91136 A33 1.95277 0.00000 0.00001 0.00007 0.00008 1.95284 A34 1.87352 -0.00001 -0.00039 -0.00029 -0.00068 1.87284 A35 1.88968 -0.00001 0.00011 0.00016 0.00027 1.88995 A36 1.88439 0.00000 -0.00005 -0.00005 -0.00010 1.88430 A37 1.95414 0.00000 0.00004 0.00006 0.00011 1.95425 A38 1.91345 0.00000 0.00016 0.00017 0.00032 1.91377 A39 1.94413 -0.00002 -0.00041 -0.00047 -0.00088 1.94325 A40 1.88366 0.00000 0.00001 0.00004 0.00005 1.88371 A41 1.89004 0.00000 -0.00007 -0.00007 -0.00014 1.88990 A42 1.87574 0.00001 0.00029 0.00029 0.00059 1.87632 D1 2.06414 0.00003 0.01145 0.00814 0.01958 2.08372 D2 -1.03714 0.00002 0.01094 0.00657 0.01751 -1.01962 D3 -2.03729 0.00003 0.01141 0.00804 0.01945 -2.01784 D4 1.14462 0.00002 0.01091 0.00647 0.01738 1.16200 D5 0.01132 0.00002 0.01071 0.00775 0.01846 0.02979 D6 -3.08995 0.00001 0.01021 0.00618 0.01639 -3.07356 D7 1.12730 -0.00001 0.00239 0.00089 0.00327 1.13057 D8 -3.08293 -0.00002 0.00208 0.00057 0.00265 -3.08028 D9 -0.99403 -0.00002 0.00191 0.00045 0.00236 -0.99167 D10 -1.04648 0.00002 0.00313 0.00133 0.00446 -1.04202 D11 1.02647 0.00001 0.00282 0.00101 0.00384 1.03031 D12 3.11538 0.00001 0.00265 0.00090 0.00355 3.11892 D13 -3.11454 0.00001 0.00299 0.00151 0.00450 -3.11004 D14 -1.04158 0.00001 0.00268 0.00119 0.00387 -1.03771 D15 1.04732 0.00000 0.00251 0.00108 0.00358 1.05091 D16 0.99152 -0.00002 -0.00024 0.00199 0.00174 0.99326 D17 3.08156 -0.00002 -0.00010 0.00219 0.00209 3.08365 D18 -1.12780 -0.00001 0.00011 0.00237 0.00248 -1.12532 D19 -3.11323 0.00001 0.00050 0.00236 0.00286 -3.11036 D20 -1.02319 0.00002 0.00064 0.00257 0.00321 -1.01998 D21 1.05064 0.00002 0.00085 0.00275 0.00360 1.05424 D22 -1.04533 0.00000 0.00064 0.00212 0.00276 -1.04258 D23 1.04471 0.00000 0.00078 0.00232 0.00310 1.04781 D24 3.11853 0.00001 0.00099 0.00250 0.00349 3.12202 D25 -3.11427 0.00000 -0.00220 -0.00098 -0.00318 -3.11745 D26 -0.00881 0.00000 -0.00263 -0.00102 -0.00365 -0.01246 D27 -0.01083 0.00001 -0.00172 0.00050 -0.00122 -0.01205 D28 3.09462 0.00001 -0.00216 0.00047 -0.00169 3.09294 D29 -3.07920 0.00001 0.00114 0.00152 0.00267 -3.07654 D30 0.01872 0.00001 0.00166 0.00130 0.00297 0.02168 D31 0.10092 0.00000 0.00066 0.00003 0.00069 0.10161 D32 -3.08434 0.00000 0.00118 -0.00020 0.00099 -3.08336 D33 0.00927 -0.00001 0.00166 -0.00051 0.00114 0.01041 D34 3.10865 0.00000 0.00115 -0.00026 0.00088 3.10953 D35 -3.09618 -0.00001 0.00209 -0.00048 0.00161 -3.09458 D36 0.00319 -0.00001 0.00158 -0.00023 0.00135 0.00454 D37 -0.09512 0.00001 -0.00046 -0.00002 -0.00047 -0.09560 D38 3.09222 0.00001 -0.00090 0.00037 -0.00053 3.09170 D39 3.08919 0.00000 0.00006 -0.00027 -0.00021 3.08898 D40 -0.00665 0.00001 -0.00038 0.00012 -0.00026 -0.00691 D41 0.17876 -0.00001 -0.00050 0.00051 0.00001 0.17877 D42 2.54378 0.00000 -0.00055 0.00086 0.00031 2.54409 D43 -1.85872 0.00001 -0.00038 0.00081 0.00043 -1.85829 D44 -3.00652 -0.00001 -0.00008 0.00014 0.00006 -3.00646 D45 -0.64150 -0.00001 -0.00013 0.00049 0.00036 -0.64114 D46 1.23919 0.00000 0.00004 0.00044 0.00048 1.23966 D47 -0.18533 0.00000 0.00040 -0.00052 -0.00013 -0.18546 D48 2.99785 0.00000 -0.00010 -0.00031 -0.00041 2.99744 D49 -2.55108 -0.00001 0.00025 -0.00093 -0.00067 -2.55175 D50 0.63211 -0.00001 -0.00024 -0.00072 -0.00096 0.63115 D51 1.85186 0.00000 0.00003 -0.00075 -0.00072 1.85115 D52 -1.24814 0.00000 -0.00047 -0.00054 -0.00100 -1.24914 D53 0.38112 0.00000 -0.00436 0.00016 -0.00420 0.37693 D54 -2.80432 0.00000 -0.00432 0.00010 -0.00422 -2.80853 D55 2.78491 0.00002 -0.00432 0.00049 -0.00383 2.78108 D56 -0.40053 0.00001 -0.00428 0.00044 -0.00385 -0.40438 D57 -1.55858 -0.00001 -0.00416 0.00023 -0.00393 -1.56251 D58 1.53917 -0.00001 -0.00412 0.00017 -0.00395 1.53522 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.048478 0.001800 NO RMS Displacement 0.012522 0.001200 NO Predicted change in Energy=-9.426866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023935 0.031669 -0.059087 2 6 0 0.010066 -0.023387 1.462870 3 6 0 1.212008 0.059995 2.213762 4 6 0 1.280585 -0.011982 3.626285 5 6 0 0.134114 -0.184752 4.351809 6 6 0 -1.161627 -0.170166 3.652519 7 6 0 -1.154274 -0.200090 2.180611 8 1 0 -2.114290 -0.328098 1.689628 9 7 0 -2.227848 -1.154076 4.289805 10 8 0 -2.024936 -1.464379 5.443657 11 8 0 -3.156745 -1.452391 3.569744 12 1 0 -1.624521 0.806458 3.920887 13 1 0 0.133692 -0.291767 5.431797 14 1 0 2.246944 0.030857 4.118114 15 1 0 2.147482 0.152879 1.665010 16 6 0 -0.558151 -1.255629 -0.675533 17 1 0 -1.620788 -1.376469 -0.433862 18 1 0 -0.475572 -1.208628 -1.765355 19 1 0 -0.024638 -2.148801 -0.334725 20 6 0 -0.710243 1.289077 -0.567169 21 1 0 -0.280202 2.208586 -0.156457 22 1 0 -0.638585 1.341541 -1.657534 23 1 0 -1.775400 1.261530 -0.307523 24 1 0 1.074813 0.107159 -0.364922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523016 0.000000 3 C 2.564793 1.419667 0.000000 4 C 3.893975 2.508927 1.416017 0.000000 5 C 4.417576 2.896099 2.406866 1.367710 0.000000 6 C 3.901578 2.487764 2.785164 2.447471 1.472469 7 C 2.541287 1.379153 2.380763 2.837939 2.524733 8 H 2.785577 2.158044 3.389629 3.921191 3.487559 9 N 5.038788 3.778661 4.197206 3.748832 2.553879 10 O 6.059392 4.697271 4.820140 4.042125 2.736983 11 O 5.048522 4.063208 4.817883 4.665605 3.612240 12 H 4.376974 3.066327 3.393726 3.032536 2.064216 13 H 5.501497 3.979911 3.412075 2.157202 1.085278 14 H 4.731891 3.472304 2.167603 1.085164 2.136622 15 H 2.738002 2.154178 1.088517 2.150649 3.374394 16 C 1.541416 2.532598 3.634879 4.840789 5.186537 17 H 2.197367 2.843959 4.134981 5.173450 5.234741 18 H 2.167762 3.473050 4.504519 5.795328 6.232152 19 H 2.198359 2.783870 3.592055 4.686064 5.083924 20 C 1.542154 2.522393 3.597119 4.820913 5.203984 21 H 2.200215 2.772756 3.530023 4.655761 5.120955 22 H 2.170190 3.467088 4.478167 5.782212 6.248106 23 H 2.193600 2.823684 4.089641 5.141567 5.239021 24 H 1.097078 2.119329 2.582761 3.998283 4.818473 6 7 8 9 10 6 C 0.000000 7 C 1.472230 0.000000 8 H 2.187566 1.085854 0.000000 9 N 1.584626 2.551735 2.730578 0.000000 10 O 2.372439 3.606098 3.923245 1.211955 0.000000 11 O 2.373066 2.740043 2.426022 1.212571 2.189219 12 H 1.113591 2.064662 2.550609 2.084178 2.763306 13 H 2.204194 3.498210 4.365612 2.761267 2.456590 14 H 3.446092 3.921166 5.004673 4.632204 4.716117 15 H 3.873598 3.360362 4.288898 5.266992 5.856857 16 C 4.502715 3.102754 2.979239 5.239540 6.295992 17 H 4.285382 2.904647 2.419057 4.767705 5.892053 18 H 5.558995 4.128975 3.923982 6.303841 7.378061 19 H 4.594111 3.376458 3.432143 5.218227 6.152993 20 C 4.487639 3.156751 3.111227 5.644672 6.740917 21 H 4.576425 3.468084 3.634099 5.905089 6.920697 22 H 5.545763 4.168203 4.021056 6.642643 7.760288 23 H 4.255396 2.951769 2.574952 5.212992 6.369373 24 H 4.606344 3.397496 3.818508 5.845064 6.768883 11 12 13 14 15 11 O 0.000000 12 H 2.751982 0.000000 13 H 3.954903 2.565202 0.000000 14 H 5.630328 3.953315 2.509120 0.000000 15 H 5.860011 4.443440 4.294386 2.458151 0.000000 16 C 4.981343 5.149409 6.221507 5.701110 3.844799 17 H 4.288798 4.871244 6.217776 6.136808 4.576465 18 H 5.975901 6.141172 7.280854 6.600275 4.527860 19 H 5.053708 5.422491 6.060233 5.453327 3.743631 20 C 5.533088 4.605591 6.260902 5.681545 3.800021 21 H 5.963374 4.516402 6.136094 5.422262 3.665695 22 H 6.439846 5.690093 7.315922 6.588041 4.496040 23 H 4.930181 4.255502 6.244770 6.105741 4.528686 24 H 5.984971 5.113080 5.886154 4.634364 2.296374 16 17 18 19 20 16 C 0.000000 17 H 1.096451 0.000000 18 H 1.093956 1.764246 0.000000 19 H 1.094779 1.775956 1.770301 0.000000 20 C 2.551549 2.819929 2.780153 3.513273 0.000000 21 H 3.513898 3.837544 3.782073 4.368513 1.095042 22 H 2.777785 3.138419 2.557648 3.782755 1.093976 23 H 2.820145 2.645545 3.149049 3.833571 1.096692 24 H 2.149475 3.077689 2.469049 2.509793 2.150409 21 22 23 24 21 H 0.000000 22 H 1.770152 0.000000 23 H 1.776331 1.766715 0.000000 24 H 2.509087 2.475939 3.075643 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 -2.574260 -0.061196 -0.151264 2 6 0 -1.143779 0.446700 -0.027395 3 6 0 -0.820671 1.806137 -0.278368 4 6 0 0.487423 2.344129 -0.210850 5 6 0 1.539507 1.528525 0.103063 6 6 0 1.270520 0.131684 0.483383 7 6 0 -0.092763 -0.388693 0.288116 8 1 0 -0.236210 -1.453757 0.443492 9 7 0 2.395897 -0.875426 0.003490 10 8 0 3.476432 -0.376966 -0.226330 11 8 0 2.067963 -2.042133 -0.036281 12 1 0 1.441478 0.092944 1.583091 13 1 0 2.566792 1.877896 0.124367 14 1 0 0.648579 3.390790 -0.447727 15 1 0 -1.628329 2.473116 -0.574507 16 6 0 -2.690369 -1.165144 -1.220741 17 1 0 -2.124196 -2.061589 -0.941385 18 1 0 -3.737891 -1.461922 -1.327325 19 1 0 -2.334628 -0.825069 -2.198666 20 6 0 -3.106372 -0.534855 1.216487 21 1 0 -3.055178 0.255970 1.972193 22 1 0 -4.152369 -0.839994 1.118687 23 1 0 -2.543345 -1.400537 1.585715 24 1 0 -3.186559 0.789205 -0.476054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5260392 0.6030991 0.4825388 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 691.1784415156 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= 5.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003539 0.000318 -0.000206 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) = -554.975177261 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 0.000025300 -0.000033013 0.000058722 2 6 -0.000111920 -0.000036634 -0.000082707 3 6 0.000056370 0.000042476 0.000070797 4 6 -0.000009566 -0.000024903 -0.000049382 5 6 -0.000091817 -0.000005340 -0.000070330 6 6 0.000283146 0.000039298 0.000052460 7 6 0.000051905 0.000048749 0.000023741 8 1 -0.000008140 0.000001280 0.000010075 9 7 -0.000322957 -0.000112148 -0.000243110 10 8 0.000091780 -0.000017918 0.000216532 11 8 0.000095444 0.000020617 0.000053915 12 1 -0.000040217 0.000013444 -0.000030229 13 1 -0.000011953 0.000028252 0.000007693 14 1 -0.000000558 -0.000031569 -0.000002511 15 1 -0.000008733 0.000065255 -0.000001808 16 6 -0.000013508 0.000007529 -0.000009112 17 1 0.000009027 -0.000013323 -0.000014411 18 1 0.000003158 0.000002572 0.000004355 19 1 0.000005468 0.000003880 0.000004269 20 6 0.000004249 0.000002457 -0.000016060 21 1 -0.000007264 0.000002841 0.000010175 22 1 0.000003848 -0.000000117 0.000003130 23 1 -0.000005073 0.000012659 0.000006608 24 1 0.000002011 -0.000016342 -0.000002810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322957 RMS 0.000074319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225529 RMS 0.000034989 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 9 10 11 12 13 14 15 16 17 DE= 5.81D-07 DEPred=-9.43D-07 R=-6.16D-01 Trust test=-6.16D-01 RLast= 4.83D-02 DXMaxT set to 2.41D-01 ITU= -1 0 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00035 0.00232 0.00241 0.00243 0.00486 Eigenvalues --- 0.01428 0.02075 0.02116 0.02120 0.02150 Eigenvalues --- 0.02153 0.02647 0.03711 0.03757 0.04737 Eigenvalues --- 0.05072 0.05212 0.05291 0.05565 0.05586 Eigenvalues --- 0.05721 0.07410 0.07927 0.14386 0.14891 Eigenvalues --- 0.15987 0.15995 0.15999 0.16000 0.16004 Eigenvalues --- 0.16009 0.16025 0.16102 0.16155 0.16660 Eigenvalues --- 0.18207 0.20413 0.20799 0.22055 0.23484 Eigenvalues --- 0.25261 0.28361 0.28469 0.29634 0.30557 Eigenvalues --- 0.33825 0.34055 0.34058 0.34070 0.34074 Eigenvalues --- 0.34194 0.34196 0.34774 0.35028 0.35135 Eigenvalues --- 0.35174 0.35376 0.37547 0.41966 0.42359 Eigenvalues --- 0.45982 0.46660 0.47569 0.48417 0.85053 Eigenvalues --- 1.12857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.05620321D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.39563 -0.72828 -1.14114 0.41657 0.05722 Iteration 1 RMS(Cart)= 0.02567725 RMS(Int)= 0.00017830 Iteration 2 RMS(Cart)= 0.00027942 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87808 -0.00005 0.00000 -0.00008 -0.00008 2.87800 R2 2.91285 0.00001 -0.00068 -0.00007 -0.00076 2.91210 R3 2.91425 0.00001 0.00068 0.00014 0.00081 2.91506 R4 2.07318 0.00000 -0.00003 0.00001 -0.00002 2.07316 R5 2.68278 0.00005 -0.00020 0.00008 -0.00012 2.68266 R6 2.60622 -0.00003 0.00006 0.00006 0.00012 2.60635 R7 2.67588 -0.00005 0.00009 -0.00005 0.00004 2.67593 R8 2.05700 0.00000 0.00000 0.00001 0.00000 2.05700 R9 2.58460 0.00000 -0.00008 0.00008 0.00000 2.58460 R10 2.05066 0.00000 -0.00001 0.00001 0.00000 2.05066 R11 2.78256 -0.00012 -0.00006 -0.00011 -0.00017 2.78239 R12 2.05088 0.00000 0.00003 -0.00002 0.00000 2.05088 R13 2.78211 -0.00002 -0.00048 0.00015 -0.00033 2.78178 R14 2.99451 0.00017 0.00061 -0.00008 0.00052 2.99503 R15 2.10438 0.00002 0.00009 -0.00001 0.00009 2.10447 R16 2.05197 0.00000 0.00006 -0.00006 0.00000 2.05197 R17 2.29026 0.00023 -0.00011 0.00011 0.00000 2.29026 R18 2.29143 -0.00011 -0.00010 0.00003 -0.00007 2.29136 R19 2.07199 -0.00001 -0.00008 -0.00007 -0.00015 2.07184 R20 2.06728 0.00000 -0.00005 -0.00002 -0.00007 2.06721 R21 2.06883 0.00000 -0.00002 -0.00001 -0.00003 2.06880 R22 2.06933 0.00000 0.00003 0.00003 0.00007 2.06939 R23 2.06731 0.00000 0.00004 -0.00002 0.00002 2.06733 R24 2.07245 0.00000 0.00007 0.00003 0.00011 2.07256 A1 1.94552 0.00002 0.00316 0.00084 0.00400 1.94952 A2 1.93304 -0.00002 -0.00302 -0.00055 -0.00357 1.92947 A3 1.86480 0.00000 -0.00005 -0.00007 -0.00013 1.86467 A4 1.94916 0.00001 -0.00014 0.00015 0.00001 1.94917 A5 1.88358 -0.00001 -0.00004 -0.00028 -0.00032 1.88326 A6 1.88397 0.00000 0.00009 -0.00013 -0.00004 1.88393 A7 2.11615 -0.00004 0.00006 -0.00029 -0.00023 2.11592 A8 2.13221 0.00007 0.00013 0.00033 0.00046 2.13266 A9 2.03424 -0.00003 -0.00010 -0.00001 -0.00011 2.03413 A10 2.17200 -0.00001 0.00007 -0.00003 0.00004 2.17203 A11 2.05553 0.00000 0.00002 0.00002 0.00004 2.05557 A12 2.05511 0.00001 -0.00011 0.00001 -0.00010 2.05501 A13 2.08861 0.00001 -0.00003 0.00004 0.00001 2.08862 A14 2.08660 0.00000 -0.00003 -0.00003 -0.00006 2.08654 A15 2.10718 0.00000 0.00005 0.00000 0.00005 2.10723 A16 2.07654 0.00001 -0.00015 0.00003 -0.00012 2.07642 A17 2.14202 0.00000 0.00007 -0.00004 0.00002 2.14204 A18 2.06375 -0.00001 0.00008 0.00001 0.00009 2.06384 A19 2.06032 0.00001 0.00022 -0.00004 0.00018 2.06051 A20 1.97681 -0.00001 0.00080 -0.00029 0.00051 1.97732 A21 1.83384 0.00003 -0.00051 0.00030 -0.00021 1.83364 A22 1.97449 0.00001 -0.00024 0.00003 -0.00022 1.97428 A23 1.83469 -0.00003 -0.00050 0.00017 -0.00033 1.83436 A24 1.73953 -0.00001 0.00000 -0.00010 -0.00010 1.73943 A25 2.11990 0.00002 -0.00002 0.00001 -0.00001 2.11989 A26 2.12491 0.00000 0.00002 0.00005 0.00007 2.12499 A27 2.03761 -0.00002 0.00002 -0.00006 -0.00004 2.03757 A28 2.01441 -0.00010 0.00015 -0.00010 0.00005 2.01446 A29 2.01460 0.00004 -0.00054 0.00021 -0.00033 2.01427 A30 2.25316 0.00006 0.00039 -0.00011 0.00028 2.25344 A31 1.94967 0.00003 0.00112 0.00041 0.00153 1.95121 A32 1.91136 -0.00001 -0.00046 -0.00021 -0.00067 1.91070 A33 1.95284 -0.00001 0.00005 -0.00001 0.00003 1.95288 A34 1.87284 -0.00001 -0.00098 -0.00029 -0.00127 1.87157 A35 1.88995 -0.00001 0.00032 0.00014 0.00046 1.89041 A36 1.88430 0.00000 -0.00012 -0.00006 -0.00018 1.88411 A37 1.95425 -0.00001 0.00009 0.00000 0.00009 1.95434 A38 1.91377 0.00000 0.00045 0.00010 0.00054 1.91432 A39 1.94325 0.00002 -0.00120 -0.00010 -0.00130 1.94195 A40 1.88371 0.00000 0.00009 -0.00001 0.00008 1.88379 A41 1.88990 -0.00001 -0.00023 -0.00020 -0.00043 1.88947 A42 1.87632 0.00000 0.00087 0.00022 0.00109 1.87742 D1 2.08372 0.00001 0.02965 0.01023 0.03989 2.12361 D2 -1.01962 0.00001 0.02690 0.00903 0.03594 -0.98369 D3 -2.01784 0.00003 0.02955 0.01064 0.04019 -1.97766 D4 1.16200 0.00002 0.02680 0.00944 0.03624 1.19823 D5 0.02979 0.00002 0.02800 0.01015 0.03815 0.06794 D6 -3.07356 0.00001 0.02525 0.00895 0.03420 -3.03935 D7 1.13057 0.00000 0.00513 0.00181 0.00694 1.13751 D8 -3.08028 0.00000 0.00431 0.00157 0.00588 -3.07441 D9 -0.99167 0.00000 0.00388 0.00134 0.00522 -0.98644 D10 -1.04202 0.00000 0.00682 0.00178 0.00860 -1.03342 D11 1.03031 0.00000 0.00600 0.00154 0.00754 1.03785 D12 3.11892 0.00000 0.00558 0.00131 0.00689 3.12581 D13 -3.11004 0.00000 0.00682 0.00203 0.00884 -3.10120 D14 -1.03771 0.00000 0.00600 0.00179 0.00778 -1.02993 D15 1.05091 0.00000 0.00557 0.00156 0.00713 1.05804 D16 0.99326 -0.00001 0.00164 0.00054 0.00218 0.99544 D17 3.08365 -0.00002 0.00210 0.00060 0.00270 3.08635 D18 -1.12532 -0.00001 0.00273 0.00087 0.00360 -1.12172 D19 -3.11036 0.00001 0.00339 0.00134 0.00474 -3.10563 D20 -1.01998 0.00001 0.00386 0.00140 0.00526 -1.01472 D21 1.05424 0.00001 0.00448 0.00167 0.00615 1.06039 D22 -1.04258 0.00000 0.00332 0.00101 0.00433 -1.03825 D23 1.04781 0.00000 0.00378 0.00106 0.00484 1.05266 D24 3.12202 0.00001 0.00441 0.00134 0.00574 3.12777 D25 -3.11745 0.00002 -0.00417 -0.00022 -0.00439 -3.12184 D26 -0.01246 0.00002 -0.00482 -0.00025 -0.00507 -0.01753 D27 -0.01205 0.00002 -0.00157 0.00093 -0.00064 -0.01269 D28 3.09294 0.00003 -0.00221 0.00090 -0.00132 3.09162 D29 -3.07654 -0.00001 0.00360 0.00067 0.00426 -3.07227 D30 0.02168 0.00000 0.00423 0.00073 0.00496 0.02664 D31 0.10161 -0.00001 0.00097 -0.00048 0.00049 0.10210 D32 -3.08336 -0.00001 0.00160 -0.00041 0.00118 -3.08217 D33 0.01041 -0.00003 0.00127 -0.00087 0.00040 0.01081 D34 3.10953 -0.00002 0.00098 -0.00071 0.00028 3.10981 D35 -3.09458 -0.00003 0.00191 -0.00084 0.00107 -3.09351 D36 0.00454 -0.00002 0.00163 -0.00068 0.00095 0.00549 D37 -0.09560 0.00002 -0.00031 0.00032 0.00002 -0.09558 D38 3.09170 0.00002 -0.00033 0.00038 0.00006 3.09175 D39 3.08898 0.00001 -0.00002 0.00016 0.00014 3.08912 D40 -0.00691 0.00001 -0.00004 0.00022 0.00018 -0.00673 D41 0.17877 -0.00001 -0.00019 0.00007 -0.00012 0.17865 D42 2.54409 0.00000 0.00063 -0.00027 0.00035 2.54444 D43 -1.85829 0.00001 0.00069 -0.00035 0.00034 -1.85795 D44 -3.00646 -0.00001 -0.00017 0.00001 -0.00016 -3.00662 D45 -0.64114 0.00000 0.00064 -0.00033 0.00031 -0.64083 D46 1.23966 0.00000 0.00070 -0.00040 0.00030 1.23997 D47 -0.18546 0.00000 -0.00017 0.00001 -0.00015 -0.18561 D48 2.99744 0.00000 -0.00077 -0.00005 -0.00082 2.99662 D49 -2.55175 -0.00001 -0.00142 0.00049 -0.00093 -2.55268 D50 0.63115 -0.00001 -0.00202 0.00042 -0.00160 0.62955 D51 1.85115 0.00001 -0.00105 0.00050 -0.00055 1.85059 D52 -1.24914 0.00001 -0.00165 0.00043 -0.00122 -1.25036 D53 0.37693 0.00001 -0.00458 0.00016 -0.00442 0.37251 D54 -2.80853 0.00001 -0.00473 0.00028 -0.00444 -2.81298 D55 2.78108 0.00002 -0.00362 -0.00019 -0.00381 2.77728 D56 -0.40438 0.00002 -0.00377 -0.00006 -0.00383 -0.40821 D57 -1.56251 -0.00001 -0.00427 -0.00003 -0.00431 -1.56681 D58 1.53522 -0.00001 -0.00442 0.00009 -0.00433 1.53089 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.100396 0.001800 NO RMS Displacement 0.025685 0.001200 NO Predicted change in Energy=-1.614774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024262 0.020239 -0.059606 2 6 0 0.008871 -0.030430 1.462447 3 6 0 1.208178 0.075206 2.214633 4 6 0 1.275449 0.013782 3.627740 5 6 0 0.130437 -0.170918 4.352628 6 6 0 -1.164054 -0.180099 3.651122 7 6 0 -1.153913 -0.219695 2.179634 8 1 0 -2.111065 -0.365896 1.688138 9 7 0 -2.217743 -1.174823 4.293134 10 8 0 -2.010310 -1.478033 5.448067 11 8 0 -3.143149 -1.487254 3.574628 12 1 0 -1.641391 0.791662 3.911927 13 1 0 0.129765 -0.270582 5.433321 14 1 0 2.240292 0.074032 4.120719 15 1 0 2.143243 0.177099 1.666778 16 6 0 -0.586299 -1.252246 -0.678253 17 1 0 -1.653517 -1.346364 -0.445416 18 1 0 -0.494877 -1.208239 -1.767456 19 1 0 -0.077765 -2.158282 -0.333292 20 6 0 -0.681233 1.295106 -0.566121 21 1 0 -0.227743 2.204257 -0.157482 22 1 0 -0.612803 1.345474 -1.656802 23 1 0 -1.745440 1.292861 -0.300949 24 1 0 1.076622 0.072279 -0.365206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522974 0.000000 3 C 2.564535 1.419605 0.000000 4 C 3.893844 2.508917 1.416040 0.000000 5 C 4.417648 2.896145 2.406891 1.367709 0.000000 6 C 3.901503 2.487659 2.784989 2.447306 1.472380 7 C 2.541625 1.379219 2.380686 2.837837 2.524646 8 H 2.786276 2.158148 3.389564 3.921057 3.487385 9 N 5.039951 3.778919 4.197579 3.749389 2.554469 10 O 6.059601 4.696574 4.819368 4.041697 2.737030 11 O 5.051008 4.064342 4.819223 4.666898 3.613086 12 H 4.375222 3.065804 3.393252 3.032131 2.064014 13 H 5.501632 3.979966 3.412110 2.157215 1.085279 14 H 4.731680 3.472256 2.167585 1.085164 2.136649 15 H 2.737715 2.154150 1.088519 2.150607 3.374358 16 C 1.541016 2.535677 3.653911 4.859064 5.195454 17 H 2.198044 2.852220 4.157646 5.198022 5.252180 18 H 2.166892 3.474662 4.517152 5.808229 6.238789 19 H 2.198015 2.785667 3.624092 4.715806 5.094193 20 C 1.542585 2.519599 3.576398 4.801964 5.196357 21 H 2.200686 2.770196 3.495948 4.624464 5.109877 22 H 2.170976 3.465445 4.462910 5.767606 6.242203 23 H 2.193093 2.817494 4.066287 5.118242 5.226599 24 H 1.097069 2.119188 2.583193 3.998321 4.817921 6 7 8 9 10 6 C 0.000000 7 C 1.472055 0.000000 8 H 2.187385 1.085856 0.000000 9 N 1.584903 2.551644 2.729788 0.000000 10 O 2.372719 3.605480 3.922252 1.211955 0.000000 11 O 2.373041 2.740397 2.425177 1.212535 2.189334 12 H 1.113639 2.064296 2.550641 2.084362 2.765383 13 H 2.204175 3.498128 4.365409 2.761969 2.457250 14 H 3.445965 3.921060 5.004528 4.632865 4.715758 15 H 3.873425 3.360313 4.288874 5.267223 5.855733 16 C 4.497420 3.091256 2.951328 5.232809 6.293694 17 H 4.287350 2.899979 2.392222 4.775105 5.905741 18 H 5.555705 4.122023 3.906756 6.300804 7.377879 19 H 4.579168 3.351270 3.381293 5.191388 6.133643 20 C 4.493827 3.171312 3.144047 5.663371 6.754791 21 H 4.589912 3.492197 3.682241 5.931801 6.939667 22 H 5.550253 4.178612 4.045022 6.658038 7.772026 23 H 4.257520 2.964965 2.615649 5.236232 6.387424 24 H 4.605997 3.396578 3.817011 5.840225 6.762156 11 12 13 14 15 11 O 0.000000 12 H 2.750001 0.000000 13 H 3.955628 2.565151 0.000000 14 H 5.631808 3.952980 2.509185 0.000000 15 H 5.861391 4.443179 4.294340 2.458021 0.000000 16 C 4.967867 5.134251 6.231192 5.725274 3.872027 17 H 4.289476 4.853632 6.236742 6.166755 4.604095 18 H 5.969008 6.129396 7.288386 6.617853 4.546736 19 H 5.011855 5.400832 6.071269 5.494982 3.793041 20 C 5.563125 4.607415 6.253191 5.656218 3.770072 21 H 6.004622 4.533643 6.124518 5.378853 3.613706 22 H 6.464895 5.689943 7.309781 6.567836 4.472927 23 H 4.970184 4.243860 6.232383 6.076409 4.498748 24 H 5.980042 5.118494 5.885321 4.634399 2.297309 16 17 18 19 20 16 C 0.000000 17 H 1.096370 0.000000 18 H 1.093919 1.763325 0.000000 19 H 1.094763 1.776169 1.770139 0.000000 20 C 2.551586 2.817317 2.782926 3.513442 0.000000 21 H 3.513855 3.837010 3.782659 4.368655 1.095077 22 H 2.776043 3.129942 2.558828 3.783418 1.093986 23 H 2.821974 2.644774 3.157540 3.833090 1.096749 24 H 2.148877 3.077766 2.464882 2.511779 2.150750 21 22 23 24 21 H 0.000000 22 H 1.770237 0.000000 23 H 1.776127 1.767477 0.000000 24 H 2.507956 2.478589 3.075383 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 -2.572841 -0.068611 -0.165665 2 6 0 -1.143301 0.441771 -0.041666 3 6 0 -0.822358 1.801074 -0.295774 4 6 0 0.484009 2.342686 -0.223459 5 6 0 1.536629 1.530830 0.098271 6 6 0 1.269223 0.134607 0.481618 7 6 0 -0.091565 -0.389918 0.281427 8 1 0 -0.232764 -1.455000 0.438736 9 7 0 2.399535 -0.871905 0.011250 10 8 0 3.478961 -0.371270 -0.219053 11 8 0 2.075397 -2.039852 -0.021510 12 1 0 1.434456 0.100057 1.582388 13 1 0 2.562888 1.882938 0.123631 14 1 0 0.643588 3.388987 -0.462977 15 1 0 -1.630022 2.464838 -0.599039 16 6 0 -2.681903 -1.214348 -1.190419 17 1 0 -2.129556 -2.104262 -0.866394 18 1 0 -3.730373 -1.506120 -1.301053 19 1 0 -2.308463 -0.917574 -2.175798 20 6 0 -3.120891 -0.484793 1.214915 21 1 0 -3.079053 0.337243 1.937203 22 1 0 -4.165373 -0.795491 1.118323 23 1 0 -2.560000 -1.332678 1.626437 24 1 0 -3.178948 0.769594 -0.531185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5286790 0.6028477 0.4816916 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 691.1273666801 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= 5.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007201 0.000708 -0.000495 Ang= 0.83 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) = -554.975175672 A.U. after 12 cycles NFock= 12 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 -0.000015916 0.000041300 0.000085225 2 6 -0.000229651 -0.000112959 -0.000095328 3 6 0.000101544 0.000044584 0.000095570 4 6 0.000004188 -0.000032021 -0.000070619 5 6 -0.000093132 -0.000016563 -0.000056566 6 6 0.000206786 0.000048246 0.000133117 7 6 0.000084543 0.000040439 -0.000075058 8 1 -0.000005665 0.000019132 0.000024629 9 7 -0.000195273 -0.000026160 -0.000258016 10 8 0.000051826 -0.000030298 0.000194716 11 8 0.000069314 -0.000013567 0.000078021 12 1 -0.000046405 -0.000006307 -0.000020850 13 1 -0.000007954 0.000021904 0.000003398 14 1 -0.000000909 -0.000043736 0.000001489 15 1 -0.000013525 0.000097107 -0.000003538 16 6 -0.000024865 0.000000503 -0.000016991 17 1 0.000029575 -0.000026361 -0.000004627 18 1 0.000010082 0.000004181 0.000005373 19 1 0.000013426 0.000006412 0.000008128 20 6 0.000057189 -0.000072985 -0.000000413 21 1 -0.000008981 0.000015953 0.000012537 22 1 0.000000939 -0.000002064 0.000001678 23 1 -0.000003868 0.000059269 -0.000025650 24 1 0.000016732 -0.000016010 -0.000016222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258016 RMS 0.000073727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202299 RMS 0.000041719 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 10 11 12 13 14 15 16 17 18 DE= 1.59D-06 DEPred=-1.61D-06 R=-9.84D-01 Trust test=-9.84D-01 RLast= 9.67D-02 DXMaxT set to 1.21D-01 ITU= -1 -1 0 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00000 0.00230 0.00241 0.00264 0.00484 Eigenvalues --- 0.01425 0.02094 0.02116 0.02137 0.02149 Eigenvalues --- 0.02165 0.02598 0.03712 0.04406 0.04741 Eigenvalues --- 0.05175 0.05266 0.05428 0.05565 0.05689 Eigenvalues --- 0.05921 0.07270 0.07822 0.14938 0.15413 Eigenvalues --- 0.15980 0.15993 0.15998 0.16002 0.16006 Eigenvalues --- 0.16016 0.16029 0.16153 0.16327 0.17975 Eigenvalues --- 0.18874 0.20790 0.21122 0.22071 0.23505 Eigenvalues --- 0.28198 0.28380 0.28762 0.30135 0.33573 Eigenvalues --- 0.33964 0.34056 0.34058 0.34070 0.34172 Eigenvalues --- 0.34194 0.34609 0.35028 0.35138 0.35168 Eigenvalues --- 0.35361 0.36999 0.39922 0.41900 0.43315 Eigenvalues --- 0.46087 0.46627 0.47406 0.79131 0.84804 Eigenvalues --- 1.09271 Eigenvalue 1 is 4.68D-06 Eigenvector: D3 D1 D5 D4 D2 1 -0.41760 -0.41284 -0.39592 -0.37703 -0.37227 D6 D13 D10 D14 D11 1 -0.35535 -0.08745 -0.08381 -0.07697 -0.07333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.10128146D-07. DidBck=T Rises=F RFO-DIIS coefs: -1.07488 6.01940 -4.49026 -0.47751 1.02324 Iteration 1 RMS(Cart)= 0.00583398 RMS(Int)= 0.00000883 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87800 -0.00005 0.00010 -0.00021 -0.00012 2.87789 R2 2.91210 0.00001 0.00014 0.00009 0.00023 2.91233 R3 2.91506 -0.00002 -0.00031 0.00029 -0.00003 2.91504 R4 2.07316 0.00002 -0.00002 -0.00004 -0.00007 2.07309 R5 2.68266 0.00009 -0.00004 0.00005 0.00002 2.68268 R6 2.60635 -0.00005 -0.00009 0.00009 0.00000 2.60635 R7 2.67593 -0.00007 0.00001 -0.00003 -0.00001 2.67592 R8 2.05700 0.00000 -0.00001 0.00001 -0.00001 2.05700 R9 2.58460 0.00000 -0.00008 0.00013 0.00005 2.58465 R10 2.05066 0.00000 -0.00002 0.00001 0.00000 2.05066 R11 2.78239 -0.00011 -0.00006 -0.00028 -0.00034 2.78205 R12 2.05088 0.00000 0.00007 -0.00006 0.00002 2.05090 R13 2.78178 0.00008 -0.00027 -0.00003 -0.00031 2.78147 R14 2.99503 0.00009 -0.00017 0.00143 0.00126 2.99629 R15 2.10447 0.00001 0.00024 -0.00018 0.00006 2.10453 R16 2.05197 -0.00001 0.00013 -0.00009 0.00004 2.05201 R17 2.29026 0.00020 0.00014 -0.00001 0.00013 2.29040 R18 2.29136 -0.00010 -0.00019 -0.00005 -0.00024 2.29112 R19 2.07184 -0.00002 0.00012 -0.00003 0.00008 2.07192 R20 2.06721 -0.00001 0.00004 -0.00003 0.00001 2.06722 R21 2.06880 0.00000 0.00003 -0.00004 0.00000 2.06880 R22 2.06939 0.00001 -0.00004 0.00000 -0.00005 2.06935 R23 2.06733 0.00000 0.00005 -0.00007 -0.00002 2.06731 R24 2.07256 0.00000 -0.00008 0.00010 0.00002 2.07257 A1 1.94952 -0.00003 -0.00161 0.00081 -0.00080 1.94872 A2 1.92947 0.00004 0.00107 -0.00099 0.00007 1.92954 A3 1.86467 0.00000 0.00045 -0.00020 0.00025 1.86492 A4 1.94917 0.00004 -0.00038 -0.00004 -0.00041 1.94876 A5 1.88326 -0.00001 0.00038 0.00002 0.00040 1.88365 A6 1.88393 -0.00004 0.00018 0.00041 0.00059 1.88451 A7 2.11592 -0.00015 0.00054 -0.00003 0.00051 2.11643 A8 2.13266 0.00017 -0.00047 0.00001 -0.00046 2.13220 A9 2.03413 -0.00003 -0.00009 0.00002 -0.00007 2.03406 A10 2.17203 0.00000 0.00002 -0.00014 -0.00011 2.17192 A11 2.05557 -0.00001 -0.00005 0.00009 0.00004 2.05561 A12 2.05501 0.00001 0.00005 0.00003 0.00008 2.05508 A13 2.08862 0.00001 0.00002 0.00006 0.00008 2.08870 A14 2.08654 0.00000 0.00006 -0.00009 -0.00004 2.08650 A15 2.10723 -0.00001 -0.00006 0.00004 -0.00003 2.10720 A16 2.07642 0.00001 -0.00018 0.00014 -0.00004 2.07638 A17 2.14204 0.00000 0.00025 -0.00018 0.00007 2.14212 A18 2.06384 -0.00001 -0.00010 0.00006 -0.00004 2.06380 A19 2.06051 0.00000 0.00011 -0.00002 0.00009 2.06060 A20 1.97732 -0.00004 0.00078 -0.00073 0.00005 1.97738 A21 1.83364 0.00004 -0.00081 0.00118 0.00037 1.83401 A22 1.97428 0.00004 0.00037 -0.00039 -0.00001 1.97426 A23 1.83436 -0.00002 -0.00115 0.00094 -0.00021 1.83416 A24 1.73943 -0.00001 0.00036 -0.00072 -0.00036 1.73907 A25 2.11989 0.00000 -0.00003 0.00011 0.00009 2.11998 A26 2.12499 0.00003 -0.00003 -0.00013 -0.00017 2.12482 A27 2.03757 -0.00002 0.00004 0.00004 0.00007 2.03764 A28 2.01446 -0.00007 -0.00018 -0.00033 -0.00051 2.01395 A29 2.01427 0.00008 -0.00006 0.00016 0.00010 2.01437 A30 2.25344 -0.00001 0.00023 0.00019 0.00042 2.25386 A31 1.95121 0.00004 -0.00080 0.00042 -0.00037 1.95083 A32 1.91070 -0.00001 0.00036 -0.00026 0.00010 1.91079 A33 1.95288 -0.00003 0.00006 0.00010 0.00016 1.95304 A34 1.87157 0.00000 0.00050 -0.00042 0.00008 1.87165 A35 1.89041 -0.00001 -0.00020 0.00018 -0.00002 1.89039 A36 1.88411 0.00001 0.00012 -0.00006 0.00006 1.88417 A37 1.95434 -0.00001 0.00001 -0.00009 -0.00008 1.95426 A38 1.91432 -0.00002 -0.00011 0.00019 0.00008 1.91440 A39 1.94195 0.00010 -0.00005 -0.00029 -0.00034 1.94162 A40 1.88379 0.00000 0.00006 0.00006 0.00012 1.88391 A41 1.88947 -0.00004 0.00037 -0.00019 0.00018 1.88965 A42 1.87742 -0.00003 -0.00028 0.00034 0.00006 1.87748 D1 2.12361 0.00000 -0.01774 0.00938 -0.00835 2.11526 D2 -0.98369 -0.00001 -0.01666 0.00891 -0.00774 -0.99143 D3 -1.97766 0.00005 -0.01861 0.00919 -0.00943 -1.98708 D4 1.19823 0.00005 -0.01753 0.00872 -0.00881 1.18942 D5 0.06794 0.00003 -0.01758 0.00904 -0.00854 0.05940 D6 -3.03935 0.00003 -0.01650 0.00857 -0.00793 -3.04728 D7 1.13751 0.00002 -0.00383 0.00440 0.00058 1.13808 D8 -3.07441 0.00003 -0.00347 0.00398 0.00051 -3.07390 D9 -0.98644 0.00002 -0.00304 0.00379 0.00075 -0.98569 D10 -1.03342 -0.00004 -0.00373 0.00512 0.00139 -1.03203 D11 1.03785 -0.00002 -0.00337 0.00470 0.00133 1.03918 D12 3.12581 -0.00003 -0.00294 0.00451 0.00157 3.12738 D13 -3.10120 -0.00001 -0.00397 0.00463 0.00067 -3.10053 D14 -1.02993 0.00001 -0.00361 0.00421 0.00060 -1.02933 D15 1.05804 0.00000 -0.00318 0.00402 0.00084 1.05888 D16 0.99544 0.00000 0.00086 -0.00095 -0.00009 0.99535 D17 3.08635 -0.00002 0.00087 -0.00081 0.00006 3.08641 D18 -1.12172 -0.00001 0.00041 -0.00044 -0.00003 -1.12175 D19 -3.10563 0.00002 -0.00073 -0.00066 -0.00139 -3.10701 D20 -1.01472 0.00000 -0.00072 -0.00052 -0.00124 -1.01596 D21 1.06039 0.00001 -0.00117 -0.00015 -0.00132 1.05907 D22 -1.03825 0.00000 -0.00037 -0.00041 -0.00077 -1.03903 D23 1.05266 -0.00001 -0.00036 -0.00026 -0.00062 1.05203 D24 3.12777 0.00000 -0.00081 0.00010 -0.00071 3.12706 D25 -3.12184 0.00003 0.00086 0.00026 0.00112 -3.12072 D26 -0.01753 0.00004 0.00122 -0.00010 0.00113 -0.01640 D27 -0.01269 0.00003 -0.00017 0.00071 0.00053 -0.01215 D28 3.09162 0.00004 0.00019 0.00035 0.00054 3.09216 D29 -3.07227 -0.00002 -0.00036 -0.00033 -0.00069 -3.07296 D30 0.02664 -0.00001 -0.00106 0.00024 -0.00082 0.02582 D31 0.10210 -0.00001 0.00066 -0.00078 -0.00012 0.10198 D32 -3.08217 -0.00001 -0.00004 -0.00021 -0.00024 -3.08241 D33 0.01081 -0.00004 0.00001 -0.00085 -0.00084 0.00997 D34 3.10981 -0.00003 0.00030 -0.00078 -0.00048 3.10933 D35 -3.09351 -0.00005 -0.00035 -0.00049 -0.00084 -3.09435 D36 0.00549 -0.00004 -0.00006 -0.00043 -0.00049 0.00500 D37 -0.09558 0.00002 -0.00032 0.00101 0.00069 -0.09489 D38 3.09175 0.00003 0.00043 0.00053 0.00096 3.09271 D39 3.08912 0.00001 -0.00061 0.00094 0.00033 3.08945 D40 -0.00673 0.00001 0.00014 0.00046 0.00060 -0.00613 D41 0.17865 0.00000 0.00079 -0.00109 -0.00030 0.17835 D42 2.54444 0.00001 0.00246 -0.00262 -0.00016 2.54428 D43 -1.85795 0.00000 0.00278 -0.00314 -0.00036 -1.85831 D44 -3.00662 -0.00001 0.00009 -0.00064 -0.00055 -3.00718 D45 -0.64083 0.00001 0.00175 -0.00217 -0.00041 -0.64125 D46 1.23997 0.00000 0.00207 -0.00269 -0.00062 1.23935 D47 -0.18561 -0.00001 -0.00100 0.00100 0.00000 -0.18562 D48 2.99662 -0.00001 -0.00034 0.00046 0.00012 2.99674 D49 -2.55268 0.00001 -0.00284 0.00267 -0.00017 -2.55285 D50 0.62955 0.00001 -0.00218 0.00213 -0.00005 0.62950 D51 1.85059 0.00002 -0.00280 0.00317 0.00037 1.85096 D52 -1.25036 0.00002 -0.00214 0.00263 0.00049 -1.24987 D53 0.37251 0.00001 0.00200 -0.00069 0.00130 0.37381 D54 -2.81298 0.00002 0.00178 -0.00047 0.00131 -2.81167 D55 2.77728 0.00001 0.00345 -0.00197 0.00148 2.77876 D56 -0.40821 0.00002 0.00323 -0.00175 0.00148 -0.40672 D57 -1.56681 -0.00001 0.00245 -0.00140 0.00105 -1.56576 D58 1.53089 0.00000 0.00224 -0.00118 0.00105 1.53194 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.023516 0.001800 NO RMS Displacement 0.005834 0.001200 NO Predicted change in Energy=-2.697084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024746 0.022604 -0.059659 2 6 0 0.010059 -0.029032 1.462308 3 6 0 1.209792 0.071829 2.214484 4 6 0 1.276938 0.007825 3.627476 5 6 0 0.131325 -0.173745 4.352256 6 6 0 -1.163045 -0.177762 3.650859 7 6 0 -1.153197 -0.215432 2.179482 8 1 0 -2.110876 -0.357732 1.687820 9 7 0 -2.220530 -1.170132 4.291912 10 8 0 -2.014401 -1.473999 5.446980 11 8 0 -3.146167 -1.479718 3.572685 12 1 0 -1.637569 0.795107 3.912796 13 1 0 0.130278 -0.274316 5.432874 14 1 0 2.242028 0.063958 4.120454 15 1 0 2.145086 0.171902 1.666691 16 6 0 -0.580090 -1.253012 -0.677789 17 1 0 -1.646853 -1.351622 -0.444518 18 1 0 -0.489162 -1.209045 -1.767040 19 1 0 -0.067547 -2.156677 -0.332548 20 6 0 -0.688379 1.293530 -0.565352 21 1 0 -0.240188 2.205062 -0.156239 22 1 0 -0.620594 1.344904 -1.656015 23 1 0 -1.752466 1.284521 -0.299798 24 1 0 1.076630 0.080116 -0.365789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522913 0.000000 3 C 2.564855 1.419614 0.000000 4 C 3.893991 2.508844 1.416034 0.000000 5 C 4.417568 2.896110 2.406963 1.367737 0.000000 6 C 3.901146 2.487579 2.784928 2.447143 1.472198 7 C 2.541252 1.379220 2.380643 2.837620 2.524417 8 H 2.785537 2.158069 3.389504 3.920865 3.487196 9 N 5.039846 3.779457 4.198248 3.749846 2.554927 10 O 6.059786 4.697231 4.820170 4.042191 2.737374 11 O 5.050305 4.064474 4.819377 4.666867 3.613205 12 H 4.374980 3.065742 3.393356 3.032421 2.064167 13 H 5.501564 3.979951 3.412214 2.157289 1.085288 14 H 4.731955 3.472187 2.167555 1.085162 2.136657 15 H 2.738323 2.154179 1.088515 2.150646 3.374458 16 C 1.541139 2.535038 3.650223 4.855262 5.193485 17 H 2.197921 2.851417 4.154145 5.194014 5.249605 18 H 2.167074 3.474239 4.514379 5.805229 6.237198 19 H 2.198239 2.784673 3.617349 4.708981 5.091067 20 C 1.542571 2.519601 3.580935 4.805758 5.196891 21 H 2.200601 2.770107 3.503349 4.630985 5.111093 22 H 2.171013 3.465452 4.466744 5.770935 6.242676 23 H 2.192848 2.817256 4.070284 5.121594 5.226549 24 H 1.097033 2.119298 2.583720 3.998939 4.818506 6 7 8 9 10 6 C 0.000000 7 C 1.471893 0.000000 8 H 2.187304 1.085878 0.000000 9 N 1.585567 2.552061 2.730076 0.000000 10 O 2.372991 3.605857 3.922582 1.212026 0.000000 11 O 2.373600 2.740687 2.425572 1.212408 2.189500 12 H 1.113669 2.064021 2.550211 2.084644 2.764880 13 H 2.203992 3.497904 4.365221 2.762350 2.457454 14 H 3.445790 3.920840 5.004329 4.633228 4.716161 15 H 3.873360 3.360305 4.288842 5.267964 5.856697 16 C 4.498132 3.093383 2.956507 5.234103 6.294353 17 H 4.287672 2.901723 2.397915 4.774496 5.904220 18 H 5.556194 4.123498 3.910338 6.301591 7.378254 19 H 4.580803 3.355199 3.390174 5.195598 6.136712 20 C 4.490706 3.166565 3.134796 5.657750 6.750236 21 H 4.585141 3.485394 3.669869 5.924504 6.933930 22 H 5.547584 4.174848 4.037467 6.653048 7.767976 23 H 4.253632 2.959022 2.603090 5.227639 6.379930 24 H 4.606094 3.396745 3.816963 5.841966 6.764468 11 12 13 14 15 11 O 0.000000 12 H 2.750704 0.000000 13 H 3.955804 2.565070 0.000000 14 H 5.631664 3.953350 2.509256 0.000000 15 H 5.861572 4.443180 4.294496 2.458048 0.000000 16 C 4.970179 5.136781 6.229179 5.720306 3.866982 17 H 4.289787 4.857439 6.233980 6.161674 4.599688 18 H 5.970394 6.131557 7.286712 6.613813 4.542773 19 H 5.018667 5.403790 6.068155 5.485854 3.783515 20 C 5.554726 4.604692 6.253563 5.661794 3.777378 21 H 5.993930 4.527438 6.125581 5.388490 3.625789 22 H 6.457269 5.687545 7.310132 6.572901 4.479431 23 H 4.957777 4.242485 6.232032 6.081479 4.505098 24 H 5.981361 5.117067 5.886059 4.635169 2.298043 16 17 18 19 20 16 C 0.000000 17 H 1.096413 0.000000 18 H 1.093923 1.763417 0.000000 19 H 1.094761 1.776192 1.770178 0.000000 20 C 2.551323 2.816044 2.783276 3.513340 0.000000 21 H 3.513663 3.835598 3.783226 4.368714 1.095052 22 H 2.776282 3.129247 2.559738 3.783979 1.093975 23 H 2.820712 2.642223 3.156993 3.831692 1.096759 24 H 2.149255 3.077893 2.465186 2.512666 2.151151 21 22 23 24 21 H 0.000000 22 H 1.770285 0.000000 23 H 1.776230 1.767514 0.000000 24 H 2.508648 2.478899 3.075504 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 -2.573301 -0.066746 -0.162502 2 6 0 -1.143739 0.443471 -0.038832 3 6 0 -0.822170 1.802816 -0.291968 4 6 0 0.484748 2.343251 -0.220932 5 6 0 1.537091 1.530436 0.099394 6 6 0 1.269029 0.134253 0.481732 7 6 0 -0.092168 -0.389114 0.282488 8 1 0 -0.234039 -1.454228 0.439129 9 7 0 2.398640 -0.873162 0.009382 10 8 0 3.478479 -0.372790 -0.219923 11 8 0 2.073287 -2.040581 -0.025458 12 1 0 1.435290 0.098192 1.582330 13 1 0 2.563602 1.881851 0.124571 14 1 0 0.644895 3.389568 -0.459997 15 1 0 -1.629758 2.467520 -0.593358 16 6 0 -2.683806 -1.203744 -1.196974 17 1 0 -2.129837 -2.095808 -0.881599 18 1 0 -3.732257 -1.495554 -1.307726 19 1 0 -2.312779 -0.898345 -2.180626 20 6 0 -3.116110 -0.496551 1.215958 21 1 0 -3.072143 0.318553 1.945897 22 1 0 -4.160688 -0.807145 1.120194 23 1 0 -2.552957 -1.347961 1.617008 24 1 0 -3.181371 0.774029 -0.518637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5276681 0.6030301 0.4819211 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 691.1408639652 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= 5.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001613 -0.000195 0.000105 Ang= -0.19 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) = -554.975175539 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 -0.000094717 0.000064278 0.000095031 2 6 -0.000202998 -0.000117179 -0.000043694 3 6 0.000078449 0.000006419 0.000054993 4 6 0.000002397 -0.000017043 -0.000045382 5 6 -0.000037595 -0.000016678 -0.000018435 6 6 0.000022476 0.000037541 0.000137853 7 6 0.000057034 0.000002160 -0.000121774 8 1 0.000003795 0.000015635 0.000031777 9 7 0.000051209 0.000076058 -0.000117937 10 8 -0.000027825 -0.000031263 0.000052895 11 8 0.000014357 -0.000040448 0.000063347 12 1 -0.000032280 -0.000028986 0.000001432 13 1 0.000007164 0.000003485 -0.000003661 14 1 -0.000002059 -0.000026165 0.000004667 15 1 -0.000009324 0.000087298 -0.000003194 16 6 -0.000011013 -0.000001709 -0.000024149 17 1 0.000048333 -0.000025430 0.000014899 18 1 0.000013930 0.000005854 -0.000000439 19 1 0.000019293 0.000004984 0.000001307 20 6 0.000095455 -0.000097874 0.000001688 21 1 -0.000009741 0.000026948 0.000003815 22 1 -0.000010944 0.000000986 -0.000000116 23 1 0.000004241 0.000079768 -0.000055857 24 1 0.000020362 -0.000008640 -0.000029065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202998 RMS 0.000054134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216913 RMS 0.000043322 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 10 11 12 13 14 15 16 17 18 19 DE= 1.33D-07 DEPred=-2.70D-06 R=-4.93D-02 Trust test=-4.93D-02 RLast= 2.17D-02 DXMaxT set to 6.03D-02 ITU= -1 -1 -1 0 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00001 0.00133 0.00241 0.00251 0.00445 Eigenvalues --- 0.01341 0.01434 0.02009 0.02121 0.02141 Eigenvalues --- 0.02145 0.02161 0.03397 0.03810 0.04734 Eigenvalues --- 0.04953 0.05184 0.05287 0.05530 0.05576 Eigenvalues --- 0.05709 0.07008 0.07771 0.12947 0.14571 Eigenvalues --- 0.15617 0.15942 0.15993 0.15998 0.16001 Eigenvalues --- 0.16012 0.16021 0.16042 0.16158 0.16657 Eigenvalues --- 0.18122 0.20130 0.20844 0.21987 0.22828 Eigenvalues --- 0.23526 0.28255 0.28468 0.28604 0.30275 Eigenvalues --- 0.33782 0.34046 0.34058 0.34068 0.34134 Eigenvalues --- 0.34189 0.34194 0.34624 0.35029 0.35141 Eigenvalues --- 0.35169 0.35370 0.38214 0.41717 0.42781 Eigenvalues --- 0.45393 0.45942 0.47220 0.48733 0.80432 Eigenvalues --- 1.06475 Eigenvalue 1 is 1.48D-05 Eigenvector: D3 D1 D5 D4 D2 1 -0.44311 -0.41156 -0.41126 -0.40437 -0.37282 D6 D21 D19 D20 D30 1 -0.37252 -0.05781 -0.05181 -0.04961 -0.04067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.36753359D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.41865 -4.99418 5.55135 -2.47048 0.49466 Iteration 1 RMS(Cart)= 0.07722981 RMS(Int)= 0.00159620 Iteration 2 RMS(Cart)= 0.00253895 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87789 0.00000 0.00022 0.00003 0.00025 2.87813 R2 2.91233 0.00000 0.00224 0.00005 0.00229 2.91462 R3 2.91504 -0.00002 -0.00222 0.00033 -0.00190 2.91314 R4 2.07309 0.00003 -0.00006 -0.00006 -0.00013 2.07297 R5 2.68268 0.00007 0.00021 -0.00012 0.00010 2.68278 R6 2.60635 -0.00003 -0.00025 0.00009 -0.00016 2.60618 R7 2.67592 -0.00005 -0.00004 0.00002 -0.00002 2.67589 R8 2.05700 0.00000 -0.00002 0.00000 -0.00002 2.05698 R9 2.58465 -0.00002 0.00007 -0.00008 -0.00001 2.58464 R10 2.05066 0.00000 0.00000 0.00000 -0.00001 2.05065 R11 2.78205 -0.00004 0.00015 -0.00012 0.00003 2.78208 R12 2.05090 0.00000 0.00003 -0.00002 0.00001 2.05090 R13 2.78147 0.00013 0.00038 -0.00014 0.00024 2.78171 R14 2.99629 -0.00003 -0.00010 0.00051 0.00040 2.99669 R15 2.10453 -0.00001 -0.00014 0.00000 -0.00014 2.10439 R16 2.05201 -0.00002 0.00007 -0.00002 0.00005 2.05206 R17 2.29040 0.00005 0.00005 -0.00002 0.00003 2.29043 R18 2.29112 -0.00004 -0.00003 -0.00011 -0.00013 2.29099 R19 2.07192 -0.00004 0.00055 -0.00002 0.00053 2.07245 R20 2.06722 0.00000 0.00021 0.00003 0.00024 2.06746 R21 2.06880 0.00000 0.00009 -0.00002 0.00006 2.06886 R22 2.06935 0.00002 -0.00025 -0.00002 -0.00026 2.06908 R23 2.06731 0.00000 -0.00006 -0.00004 -0.00010 2.06722 R24 2.07257 -0.00002 -0.00028 -0.00002 -0.00030 2.07227 A1 1.94872 -0.00006 -0.01185 0.00036 -0.01148 1.93723 A2 1.92954 0.00009 0.00941 0.00013 0.00952 1.93906 A3 1.86492 -0.00001 0.00100 -0.00026 0.00072 1.86564 A4 1.94876 0.00005 -0.00086 0.00003 -0.00081 1.94796 A5 1.88365 -0.00001 0.00156 -0.00018 0.00138 1.88503 A6 1.88451 -0.00007 0.00104 -0.00012 0.00090 1.88542 A7 2.11643 -0.00020 0.00160 0.00015 0.00172 2.11815 A8 2.13220 0.00022 -0.00214 -0.00010 -0.00226 2.12994 A9 2.03406 -0.00002 0.00022 -0.00006 0.00015 2.03421 A10 2.17192 0.00002 -0.00025 -0.00001 -0.00026 2.17166 A11 2.05561 -0.00002 -0.00004 0.00003 -0.00001 2.05560 A12 2.05508 0.00000 0.00034 -0.00001 0.00033 2.05541 A13 2.08870 0.00001 0.00007 0.00005 0.00012 2.08882 A14 2.08650 0.00000 0.00011 -0.00004 0.00008 2.08658 A15 2.10720 -0.00001 -0.00015 -0.00002 -0.00017 2.10703 A16 2.07638 0.00001 0.00023 -0.00004 0.00019 2.07658 A17 2.14212 -0.00001 0.00006 -0.00007 0.00000 2.14211 A18 2.06380 0.00001 -0.00031 0.00011 -0.00020 2.06360 A19 2.06060 0.00000 -0.00039 0.00005 -0.00033 2.06026 A20 1.97738 -0.00005 -0.00108 0.00017 -0.00090 1.97647 A21 1.83401 0.00003 0.00067 0.00023 0.00090 1.83490 A22 1.97426 0.00004 0.00053 -0.00016 0.00037 1.97463 A23 1.83416 0.00000 0.00061 -0.00007 0.00054 1.83470 A24 1.73907 -0.00001 -0.00005 -0.00029 -0.00033 1.73873 A25 2.11998 -0.00002 0.00014 0.00002 0.00016 2.12014 A26 2.12482 0.00004 -0.00048 -0.00004 -0.00052 2.12430 A27 2.03764 -0.00002 0.00026 0.00003 0.00029 2.03793 A28 2.01395 0.00001 -0.00061 0.00007 -0.00055 2.01340 A29 2.01437 0.00007 0.00081 -0.00015 0.00066 2.01502 A30 2.25386 -0.00008 -0.00019 0.00008 -0.00011 2.25375 A31 1.95083 0.00002 -0.00479 -0.00017 -0.00496 1.94588 A32 1.91079 -0.00001 0.00195 -0.00004 0.00191 1.91270 A33 1.95304 -0.00002 0.00025 0.00018 0.00043 1.95347 A34 1.87165 0.00001 0.00348 0.00001 0.00350 1.87515 A35 1.89039 -0.00001 -0.00119 0.00004 -0.00115 1.88924 A36 1.88417 0.00001 0.00058 -0.00003 0.00055 1.88472 A37 1.95426 0.00000 -0.00024 0.00002 -0.00022 1.95404 A38 1.91440 -0.00002 -0.00127 0.00014 -0.00114 1.91326 A39 1.94162 0.00014 0.00260 -0.00011 0.00250 1.94412 A40 1.88391 0.00000 -0.00001 -0.00003 -0.00004 1.88387 A41 1.88965 -0.00006 0.00155 0.00004 0.00159 1.89124 A42 1.87748 -0.00006 -0.00279 -0.00007 -0.00286 1.87462 D1 2.11526 -0.00002 -0.12052 0.00102 -0.11949 1.99577 D2 -0.99143 -0.00002 -0.10942 0.00180 -0.10760 -1.09903 D3 -1.98708 0.00006 -0.12333 0.00141 -0.12193 -2.10901 D4 1.18942 0.00007 -0.11223 0.00220 -0.11004 1.07938 D5 0.05940 0.00003 -0.11648 0.00119 -0.11529 -0.05589 D6 -3.04728 0.00003 -0.10538 0.00198 -0.10340 3.13250 D7 1.13808 0.00003 -0.01850 -0.00054 -0.01904 1.11905 D8 -3.07390 0.00006 -0.01589 -0.00066 -0.01654 -3.09044 D9 -0.98569 0.00004 -0.01371 -0.00061 -0.01431 -1.00000 D10 -1.03203 -0.00007 -0.02129 -0.00100 -0.02230 -1.05433 D11 1.03918 -0.00005 -0.01867 -0.00112 -0.01981 1.01937 D12 3.12738 -0.00006 -0.01650 -0.00107 -0.01758 3.10981 D13 -3.10053 -0.00001 -0.02304 -0.00076 -0.02380 -3.12433 D14 -1.02933 0.00001 -0.02042 -0.00088 -0.02130 -1.05063 D15 1.05888 0.00000 -0.01824 -0.00083 -0.01907 1.03980 D16 0.99535 0.00000 -0.00453 -0.00110 -0.00562 0.98973 D17 3.08641 -0.00002 -0.00554 -0.00103 -0.00657 3.07984 D18 -1.12175 -0.00001 -0.00820 -0.00109 -0.00929 -1.13104 D19 -3.10701 0.00003 -0.01357 -0.00051 -0.01409 -3.12111 D20 -1.01596 0.00001 -0.01459 -0.00045 -0.01504 -1.03099 D21 1.05907 0.00001 -0.01725 -0.00051 -0.01776 1.04131 D22 -1.03903 0.00000 -0.01151 -0.00079 -0.01231 -1.05133 D23 1.05203 -0.00002 -0.01253 -0.00072 -0.01326 1.03878 D24 3.12706 -0.00002 -0.01519 -0.00078 -0.01598 3.11108 D25 -3.12072 0.00002 0.01196 0.00026 0.01223 -3.10848 D26 -0.01640 0.00004 0.01368 0.00069 0.01439 -0.00201 D27 -0.01215 0.00002 0.00141 -0.00049 0.00092 -0.01123 D28 3.09216 0.00004 0.00313 -0.00005 0.00308 3.09524 D29 -3.07296 -0.00001 -0.01147 -0.00034 -0.01179 -3.08476 D30 0.02582 -0.00001 -0.01368 0.00001 -0.01366 0.01217 D31 0.10198 -0.00001 -0.00089 0.00041 -0.00048 0.10150 D32 -3.08241 0.00000 -0.00309 0.00075 -0.00234 -3.08476 D33 0.00997 -0.00003 -0.00113 0.00017 -0.00096 0.00901 D34 3.10933 -0.00002 -0.00043 0.00013 -0.00030 3.10903 D35 -3.09435 -0.00004 -0.00285 -0.00027 -0.00311 -3.09746 D36 0.00500 -0.00003 -0.00214 -0.00031 -0.00245 0.00255 D37 -0.09489 0.00001 0.00029 0.00023 0.00051 -0.09438 D38 3.09271 0.00001 0.00062 0.00011 0.00073 3.09344 D39 3.08945 0.00000 -0.00043 0.00027 -0.00016 3.08929 D40 -0.00613 0.00000 -0.00010 0.00015 0.00006 -0.00608 D41 0.17835 0.00001 0.00011 -0.00028 -0.00017 0.17817 D42 2.54428 0.00002 -0.00077 -0.00026 -0.00104 2.54324 D43 -1.85831 -0.00001 -0.00093 -0.00040 -0.00132 -1.85964 D44 -3.00718 0.00001 -0.00020 -0.00017 -0.00037 -3.00755 D45 -0.64125 0.00001 -0.00109 -0.00015 -0.00124 -0.64248 D46 1.23935 -0.00001 -0.00124 -0.00029 -0.00153 1.23782 D47 -0.18562 -0.00001 0.00022 -0.00005 0.00017 -0.18545 D48 2.99674 -0.00002 0.00234 -0.00038 0.00196 2.99870 D49 -2.55285 0.00003 0.00177 -0.00021 0.00156 -2.55129 D50 0.62950 0.00002 0.00389 -0.00054 0.00336 0.63286 D51 1.85096 0.00002 0.00128 0.00022 0.00151 1.85247 D52 -1.24987 0.00002 0.00340 -0.00010 0.00330 -1.24657 D53 0.37381 0.00001 0.01119 0.00004 0.01122 0.38504 D54 -2.81167 0.00001 0.01124 -0.00007 0.01117 -2.80050 D55 2.77876 0.00000 0.00997 0.00014 0.01012 2.78888 D56 -0.40672 0.00000 0.01003 0.00003 0.01006 -0.39666 D57 -1.56576 0.00001 0.01083 -0.00014 0.01069 -1.55507 D58 1.53194 0.00001 0.01088 -0.00025 0.01063 1.54257 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.300598 0.001800 NO RMS Displacement 0.077391 0.001200 NO Predicted change in Energy=-1.857253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023870 0.056498 -0.058222 2 6 0 0.015030 -0.008568 1.463405 3 6 0 1.221202 0.025179 2.211379 4 6 0 1.291051 -0.069679 3.622492 5 6 0 0.141476 -0.214502 4.349264 6 6 0 -1.154782 -0.147877 3.654507 7 6 0 -1.152343 -0.157296 2.182522 8 1 0 -2.117325 -0.245810 1.692463 9 7 0 -2.251120 -1.106537 4.281972 10 8 0 -2.058441 -1.431868 5.433527 11 8 0 -3.186990 -1.371711 3.558375 12 1 0 -1.586152 0.838867 3.937964 13 1 0 0.140349 -0.335612 5.427777 14 1 0 2.259572 -0.065605 4.111903 15 1 0 2.157541 0.097437 1.661021 16 6 0 -0.494664 -1.260643 -0.670678 17 1 0 -1.545665 -1.437561 -0.412152 18 1 0 -0.429656 -1.208529 -1.761552 19 1 0 0.090210 -2.124267 -0.338035 20 6 0 -0.775941 1.272450 -0.566351 21 1 0 -0.399257 2.212868 -0.150951 22 1 0 -0.701489 1.331741 -1.656126 23 1 0 -1.839636 1.185089 -0.314456 24 1 0 1.068979 0.185071 -0.365718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523043 0.000000 3 C 2.566256 1.419667 0.000000 4 C 3.894781 2.508709 1.416021 0.000000 5 C 4.417375 2.895959 2.407033 1.367734 0.000000 6 C 3.900685 2.487729 2.785294 2.447292 1.472212 7 C 2.539708 1.379133 2.380723 2.837492 2.524283 8 H 2.782266 2.157705 3.389465 3.920850 3.487370 9 N 5.036419 3.779589 4.198232 3.749262 2.554363 10 O 6.058924 4.699673 4.822994 4.044070 2.738108 11 O 5.042735 4.062018 4.816415 4.663931 3.611554 12 H 4.378787 3.066818 3.394763 3.033690 2.064813 13 H 5.501227 3.979812 3.412276 2.157288 1.085292 14 H 4.733203 3.472140 2.167590 1.085160 2.136549 15 H 2.740442 2.154215 1.088507 2.150837 3.374682 16 C 1.542350 2.526221 3.592184 4.799842 5.167098 17 H 2.195660 2.827633 4.083880 5.118243 5.197442 18 H 2.169634 3.469582 4.475661 5.765912 6.217423 19 H 2.199644 2.779752 3.521189 4.620511 5.061680 20 C 1.541568 2.527163 3.641435 4.860058 5.216890 21 H 2.199446 2.777149 3.604507 4.722926 5.141638 22 H 2.169260 3.470059 4.512366 5.813605 6.258288 23 H 2.193633 2.832912 4.134484 5.184130 5.256799 24 H 1.096967 2.119905 2.586536 4.002503 4.821926 6 7 8 9 10 6 C 0.000000 7 C 1.472017 0.000000 8 H 2.187624 1.085902 0.000000 9 N 1.585780 2.552657 2.732088 0.000000 10 O 2.372792 3.607572 3.925017 1.212042 0.000000 11 O 2.374212 2.739993 2.427645 1.212337 2.189392 12 H 1.113594 2.064487 2.549695 2.084496 2.759711 13 H 2.203881 3.497788 4.365515 2.761579 2.456926 14 H 3.445836 3.920724 5.004337 4.632365 4.717901 15 H 3.873713 3.360385 4.288740 5.268324 5.860468 16 C 4.514558 3.129005 3.040946 5.257150 6.303653 17 H 4.284133 2.919952 2.485250 4.758366 5.868129 18 H 5.566371 4.145249 3.962988 6.312869 7.380513 19 H 4.625637 3.430178 3.539030 5.278453 6.197342 20 C 4.469507 3.121242 3.034249 5.598389 6.704974 21 H 4.541524 3.410265 3.520658 5.839405 6.871927 22 H 5.531507 4.141947 3.963119 6.603602 7.729297 23 H 4.242463 2.917065 2.480384 5.152477 6.319466 24 H 4.606319 3.397795 3.817630 5.855965 6.784282 11 12 13 14 15 11 O 0.000000 12 H 2.755617 0.000000 13 H 3.954661 2.565102 0.000000 14 H 5.628262 3.954480 2.509090 0.000000 15 H 5.858529 4.444033 4.294770 2.458418 0.000000 16 C 5.014564 5.180625 6.200813 5.646859 3.783569 17 H 4.296902 4.909916 6.177516 6.068704 4.513092 18 H 5.994259 6.165533 7.264526 6.560159 4.484767 19 H 5.146687 5.465759 6.037084 5.361545 3.634013 20 C 5.460596 4.597095 6.273357 5.735049 3.866155 21 H 5.863425 4.473904 6.156957 5.516587 3.780939 22 H 6.377883 5.685015 7.326011 6.632543 4.549838 23 H 4.832329 4.274014 6.261478 6.161200 4.589435 24 H 5.994610 5.098906 5.890505 4.639983 2.302242 16 17 18 19 20 16 C 0.000000 17 H 1.096695 0.000000 18 H 1.094050 1.766016 0.000000 19 H 1.094795 1.775710 1.770660 0.000000 20 C 2.550796 2.821420 2.775549 3.512838 0.000000 21 H 3.513474 3.835115 3.781655 4.368674 1.094912 22 H 2.781068 3.151053 2.556947 3.782611 1.093924 23 H 2.813796 2.640881 3.132337 3.831018 1.096599 24 H 2.151295 3.077573 2.477172 2.508346 2.150901 21 22 23 24 21 H 0.000000 22 H 1.770108 0.000000 23 H 1.777007 1.765492 0.000000 24 H 2.512728 2.472764 3.076150 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 -2.577216 -0.047453 -0.117788 2 6 0 -1.145504 0.457340 0.004876 3 6 0 -0.818425 1.817541 -0.236630 4 6 0 0.493252 2.347918 -0.179004 5 6 0 1.544451 1.524246 0.116359 6 6 0 1.272532 0.125451 0.486279 7 6 0 -0.095262 -0.386058 0.300983 8 1 0 -0.243092 -1.451631 0.448918 9 7 0 2.388368 -0.883030 -0.016290 10 8 0 3.470809 -0.387835 -0.244651 11 8 0 2.052149 -2.046473 -0.072136 12 1 0 1.455729 0.074044 1.583497 13 1 0 2.573630 1.868399 0.130798 14 1 0 0.657364 3.395873 -0.407980 15 1 0 -1.626229 2.491736 -0.515485 16 6 0 -2.711559 -1.051008 -1.281262 17 1 0 -2.118583 -1.955942 -1.101783 18 1 0 -3.756713 -1.358445 -1.381670 19 1 0 -2.393896 -0.616529 -2.234621 20 6 0 -3.068565 -0.651574 1.212643 21 1 0 -2.994935 0.063193 2.038791 22 1 0 -4.117053 -0.948328 1.116317 23 1 0 -2.496985 -1.548460 1.479887 24 1 0 -3.203698 0.823340 -0.347083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5194844 0.6041418 0.4843186 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 691.3049776416 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= 5.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 -0.022425 -0.002343 0.001253 Ang= -2.59 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) = -554.975161030 A.U. after 13 cycles NFock= 13 Conv=0.97D-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 -0.000248199 -0.000033790 0.000144707 2 6 -0.000188166 -0.000013716 -0.000027120 3 6 -0.000008852 0.000022725 -0.000069806 4 6 0.000009652 0.000005045 -0.000018304 5 6 -0.000022081 -0.000008440 0.000002218 6 6 -0.000013601 -0.000009681 0.000008992 7 6 0.000009684 -0.000013254 0.000040736 8 1 0.000010354 -0.000023262 0.000089140 9 7 0.000059264 0.000033387 0.000004458 10 8 0.000002240 -0.000014975 0.000005241 11 8 -0.000017691 -0.000015826 -0.000011391 12 1 -0.000002457 -0.000010101 0.000011496 13 1 0.000011369 0.000007880 0.000004035 14 1 0.000003234 0.000013190 -0.000004995 15 1 0.000018229 -0.000004403 -0.000008050 16 6 -0.000019741 0.000064254 -0.000059548 17 1 0.000103114 -0.000062101 -0.000021862 18 1 0.000029045 0.000006420 0.000031123 19 1 0.000017592 -0.000005352 0.000021355 20 6 0.000276692 -0.000216123 0.000076247 21 1 -0.000012860 0.000045811 0.000004419 22 1 -0.000015557 -0.000001279 0.000009254 23 1 -0.000053148 0.000245807 -0.000167384 24 1 0.000051885 -0.000012216 -0.000064962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276692 RMS 0.000074512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569909 RMS 0.000100358 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= 1.45D-05 DEPred=-1.86D-05 R=-7.81D-01 Trust test=-7.81D-01 RLast= 2.89D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00016 0.00046 0.00162 0.00245 0.00267 Eigenvalues --- 0.01179 0.01446 0.02017 0.02121 0.02131 Eigenvalues --- 0.02147 0.02154 0.03328 0.04414 0.04616 Eigenvalues --- 0.04766 0.05261 0.05431 0.05529 0.05578 Eigenvalues --- 0.05695 0.06993 0.07700 0.13405 0.14488 Eigenvalues --- 0.15539 0.15965 0.15993 0.15999 0.16003 Eigenvalues --- 0.16016 0.16024 0.16079 0.16187 0.16490 Eigenvalues --- 0.18066 0.20223 0.20878 0.22041 0.23497 Eigenvalues --- 0.23768 0.28085 0.28466 0.28752 0.30363 Eigenvalues --- 0.33784 0.34050 0.34058 0.34071 0.34148 Eigenvalues --- 0.34191 0.34200 0.34630 0.35031 0.35145 Eigenvalues --- 0.35191 0.35367 0.38412 0.41766 0.42509 Eigenvalues --- 0.45250 0.46027 0.47265 0.48443 0.78348 Eigenvalues --- 1.04122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.55097903D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.07182 2.22245 -4.00607 3.80074 -0.94529 Iteration 1 RMS(Cart)= 0.01539145 RMS(Int)= 0.00006302 Iteration 2 RMS(Cart)= 0.00010015 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87813 0.00003 -0.00010 0.00005 -0.00005 2.87808 R2 2.91462 -0.00004 -0.00046 -0.00001 -0.00047 2.91415 R3 2.91314 -0.00001 0.00008 0.00027 0.00035 2.91349 R4 2.07297 0.00007 0.00009 -0.00005 0.00004 2.07300 R5 2.68278 -0.00003 0.00010 -0.00007 0.00003 2.68281 R6 2.60618 0.00008 -0.00008 0.00008 0.00000 2.60618 R7 2.67589 -0.00005 -0.00003 0.00000 -0.00002 2.67587 R8 2.05698 0.00002 0.00000 0.00000 0.00000 2.05698 R9 2.58464 -0.00004 0.00005 -0.00005 0.00000 2.58464 R10 2.05065 0.00000 0.00000 0.00000 0.00000 2.05066 R11 2.78208 -0.00001 0.00016 -0.00012 0.00004 2.78212 R12 2.05090 0.00000 0.00001 -0.00001 0.00000 2.05090 R13 2.78171 0.00005 0.00018 -0.00009 0.00009 2.78180 R14 2.99669 -0.00003 -0.00071 0.00001 -0.00070 2.99599 R15 2.10439 -0.00001 0.00000 0.00007 0.00007 2.10446 R16 2.05206 -0.00005 0.00000 -0.00001 -0.00001 2.05204 R17 2.29043 0.00001 0.00002 0.00006 0.00007 2.29050 R18 2.29099 0.00002 0.00015 -0.00007 0.00008 2.29106 R19 2.07245 -0.00009 -0.00010 -0.00002 -0.00011 2.07234 R20 2.06746 -0.00003 -0.00007 0.00003 -0.00004 2.06741 R21 2.06886 0.00002 0.00000 -0.00001 -0.00001 2.06885 R22 2.06908 0.00004 0.00007 0.00000 0.00006 2.06915 R23 2.06722 -0.00001 0.00005 -0.00002 0.00003 2.06724 R24 2.07227 0.00000 0.00008 -0.00004 0.00004 2.07232 A1 1.93723 -0.00005 0.00195 0.00030 0.00225 1.93948 A2 1.93906 0.00014 -0.00185 0.00005 -0.00181 1.93725 A3 1.86564 -0.00004 -0.00005 -0.00004 -0.00011 1.86553 A4 1.94796 0.00013 0.00023 -0.00005 0.00019 1.94815 A5 1.88503 -0.00004 -0.00015 -0.00018 -0.00033 1.88470 A6 1.88542 -0.00015 -0.00012 -0.00010 -0.00023 1.88519 A7 2.11815 -0.00053 -0.00056 0.00017 -0.00040 2.11775 A8 2.12994 0.00057 0.00063 -0.00012 0.00051 2.13045 A9 2.03421 -0.00004 0.00006 -0.00006 -0.00001 2.03419 A10 2.17166 0.00008 0.00007 -0.00002 0.00006 2.17172 A11 2.05560 -0.00004 -0.00003 0.00002 -0.00001 2.05559 A12 2.05541 -0.00004 -0.00006 0.00001 -0.00005 2.05536 A13 2.08882 -0.00001 -0.00008 0.00007 -0.00002 2.08880 A14 2.08658 0.00000 0.00002 -0.00002 0.00000 2.08658 A15 2.10703 0.00002 0.00005 -0.00004 0.00001 2.10704 A16 2.07658 -0.00001 0.00002 -0.00007 -0.00005 2.07653 A17 2.14211 -0.00001 0.00002 0.00001 0.00003 2.14215 A18 2.06360 0.00002 -0.00004 0.00006 0.00001 2.06362 A19 2.06026 0.00004 -0.00001 0.00003 0.00002 2.06028 A20 1.97647 -0.00006 -0.00004 0.00026 0.00022 1.97669 A21 1.83490 0.00000 -0.00034 -0.00005 -0.00039 1.83451 A22 1.97463 0.00002 0.00004 0.00010 0.00014 1.97477 A23 1.83470 0.00000 0.00001 -0.00036 -0.00035 1.83435 A24 1.73873 0.00002 0.00036 -0.00009 0.00027 1.73901 A25 2.12014 -0.00005 -0.00006 -0.00001 -0.00007 2.12007 A26 2.12430 0.00010 0.00017 0.00000 0.00016 2.12446 A27 2.03793 -0.00005 -0.00010 0.00002 -0.00008 2.03785 A28 2.01340 0.00000 0.00014 -0.00001 0.00014 2.01354 A29 2.01502 0.00001 0.00003 -0.00003 0.00000 2.01502 A30 2.25375 -0.00001 -0.00017 0.00003 -0.00014 2.25361 A31 1.94588 0.00011 0.00118 -0.00019 0.00099 1.94686 A32 1.91270 -0.00003 -0.00034 -0.00003 -0.00037 1.91233 A33 1.95347 -0.00005 -0.00029 0.00017 -0.00012 1.95334 A34 1.87515 -0.00001 -0.00067 0.00001 -0.00066 1.87449 A35 1.88924 -0.00004 0.00017 0.00006 0.00022 1.88947 A36 1.88472 0.00002 -0.00008 -0.00002 -0.00011 1.88461 A37 1.95404 -0.00003 0.00000 0.00007 0.00007 1.95411 A38 1.91326 -0.00007 0.00006 0.00016 0.00022 1.91348 A39 1.94412 0.00044 -0.00020 -0.00030 -0.00050 1.94362 A40 1.88387 -0.00001 0.00001 0.00000 0.00000 1.88387 A41 1.89124 -0.00018 -0.00040 0.00007 -0.00033 1.89090 A42 1.87462 -0.00017 0.00056 0.00000 0.00057 1.87518 D1 1.99577 -0.00005 0.02307 0.00109 0.02417 2.01994 D2 -1.09903 -0.00002 0.02037 0.00120 0.02157 -1.07746 D3 -2.10901 0.00019 0.02348 0.00127 0.02474 -2.08428 D4 1.07938 0.00021 0.02077 0.00138 0.02214 1.10151 D5 -0.05589 0.00005 0.02225 0.00116 0.02341 -0.03248 D6 3.13250 0.00008 0.01954 0.00127 0.02081 -3.12988 D7 1.11905 0.00010 0.00435 -0.00144 0.00292 1.12196 D8 -3.09044 0.00014 0.00404 -0.00157 0.00247 -3.08797 D9 -1.00000 0.00010 0.00352 -0.00151 0.00201 -0.99799 D10 -1.05433 -0.00015 0.00516 -0.00169 0.00347 -1.05086 D11 1.01937 -0.00010 0.00485 -0.00182 0.00302 1.02239 D12 3.10981 -0.00014 0.00432 -0.00176 0.00256 3.11237 D13 -3.12433 -0.00001 0.00527 -0.00143 0.00385 -3.12048 D14 -1.05063 0.00003 0.00496 -0.00156 0.00340 -1.04723 D15 1.03980 0.00000 0.00444 -0.00150 0.00294 1.04275 D16 0.98973 -0.00003 0.00133 0.00003 0.00137 0.99110 D17 3.07984 -0.00010 0.00138 0.00018 0.00156 3.08141 D18 -1.13104 -0.00009 0.00199 0.00011 0.00210 -1.12894 D19 -3.12111 0.00011 0.00268 0.00041 0.00309 -3.11801 D20 -1.03099 0.00003 0.00272 0.00056 0.00329 -1.02771 D21 1.04131 0.00004 0.00334 0.00049 0.00382 1.04513 D22 -1.05133 0.00004 0.00255 0.00011 0.00265 -1.04868 D23 1.03878 -0.00004 0.00260 0.00026 0.00285 1.04162 D24 3.11108 -0.00003 0.00321 0.00018 0.00338 3.11446 D25 -3.10848 -0.00001 -0.00229 0.00010 -0.00217 -3.11066 D26 -0.00201 0.00000 -0.00311 0.00063 -0.00247 -0.00448 D27 -0.01123 -0.00002 0.00030 0.00000 0.00030 -0.01093 D28 3.09524 0.00000 -0.00052 0.00053 0.00001 3.09524 D29 -3.08476 -0.00004 0.00219 0.00032 0.00252 -3.08224 D30 0.01217 -0.00001 0.00234 0.00029 0.00264 0.01481 D31 0.10150 -0.00001 -0.00036 0.00042 0.00005 0.10155 D32 -3.08476 0.00003 -0.00021 0.00038 0.00017 -3.08459 D33 0.00901 0.00002 0.00001 -0.00025 -0.00024 0.00877 D34 3.10903 0.00002 -0.00019 -0.00013 -0.00032 3.10871 D35 -3.09746 0.00001 0.00083 -0.00078 0.00005 -3.09741 D36 0.00255 0.00000 0.00064 -0.00066 -0.00002 0.00253 D37 -0.09438 -0.00001 -0.00026 0.00008 -0.00017 -0.09455 D38 3.09344 -0.00001 -0.00034 0.00028 -0.00007 3.09337 D39 3.08929 0.00000 -0.00006 -0.00004 -0.00010 3.08919 D40 -0.00608 -0.00001 -0.00015 0.00015 0.00001 -0.00607 D41 0.17817 -0.00001 0.00019 0.00031 0.00050 0.17868 D42 2.54324 -0.00001 0.00021 0.00081 0.00102 2.54426 D43 -1.85964 -0.00002 0.00043 0.00079 0.00122 -1.85842 D44 -3.00755 0.00000 0.00028 0.00013 0.00040 -3.00715 D45 -0.64248 -0.00001 0.00029 0.00062 0.00092 -0.64157 D46 1.23782 -0.00002 0.00052 0.00060 0.00112 1.23894 D47 -0.18545 0.00002 0.00014 -0.00059 -0.00045 -0.18590 D48 2.99870 -0.00002 -0.00001 -0.00056 -0.00056 2.99813 D49 -2.55129 0.00006 0.00016 -0.00115 -0.00099 -2.55228 D50 0.63286 0.00002 0.00001 -0.00112 -0.00111 0.63175 D51 1.85247 0.00003 -0.00029 -0.00090 -0.00119 1.85128 D52 -1.24657 -0.00001 -0.00044 -0.00086 -0.00131 -1.24787 D53 0.38504 -0.00002 -0.00189 0.00046 -0.00143 0.38360 D54 -2.80050 0.00000 -0.00177 0.00036 -0.00141 -2.80192 D55 2.78888 -0.00001 -0.00189 0.00089 -0.00100 2.78788 D56 -0.39666 0.00001 -0.00178 0.00080 -0.00098 -0.39764 D57 -1.55507 0.00000 -0.00167 0.00047 -0.00120 -1.55628 D58 1.54257 0.00002 -0.00156 0.00037 -0.00118 1.54139 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.060371 0.001800 NO RMS Displacement 0.015393 0.001200 NO Predicted change in Energy=-9.521893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024202 0.049735 -0.058535 2 6 0 0.014039 -0.012790 1.463164 3 6 0 1.219126 0.034746 2.212167 4 6 0 1.288537 -0.054380 3.623661 5 6 0 0.139631 -0.206874 4.349925 6 6 0 -1.156517 -0.154147 3.653729 7 6 0 -1.152645 -0.169297 2.181746 8 1 0 -2.116359 -0.268593 1.691273 9 7 0 -2.245340 -1.118887 4.284021 10 8 0 -2.050542 -1.439014 5.436718 11 8 0 -3.179017 -1.393660 3.561104 12 1 0 -1.595966 0.830388 3.932572 13 1 0 0.138556 -0.324155 5.428860 14 1 0 2.256539 -0.039923 4.113903 15 1 0 2.155313 0.113355 1.662419 16 6 0 -0.511735 -1.259590 -0.672147 17 1 0 -1.566131 -1.421510 -0.417908 18 1 0 -0.442292 -1.208468 -1.762773 19 1 0 0.059567 -2.131528 -0.337637 20 6 0 -0.758568 1.277139 -0.566226 21 1 0 -0.367310 2.212269 -0.152274 22 1 0 -0.685538 1.334585 -1.656211 23 1 0 -1.822778 1.205573 -0.311441 24 1 0 1.071047 0.164162 -0.365780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523017 0.000000 3 C 2.565961 1.419683 0.000000 4 C 3.894605 2.508749 1.416008 0.000000 5 C 4.417430 2.896002 2.407011 1.367735 0.000000 6 C 3.900841 2.487721 2.785222 2.447273 1.472233 7 C 2.540039 1.379132 2.380727 2.837551 2.524359 8 H 2.783013 2.157792 3.389515 3.920884 3.487367 9 N 5.037289 3.779613 4.198330 3.749338 2.554251 10 O 6.059598 4.699546 4.822907 4.043987 2.737909 11 O 5.044381 4.062482 4.817016 4.664400 3.611665 12 H 4.377590 3.066112 3.393757 3.032920 2.064557 13 H 5.501306 3.979849 3.412266 2.157308 1.085291 14 H 4.732928 3.472169 2.167580 1.085160 2.136557 15 H 2.739957 2.154221 1.088507 2.150792 3.374642 16 C 1.542102 2.527944 3.604227 4.811183 5.172398 17 H 2.196103 2.831936 4.098248 5.133465 5.207417 18 H 2.169129 3.470526 4.483976 5.774198 6.221487 19 H 2.199330 2.781008 3.541019 4.638619 5.067932 20 C 1.541753 2.525721 3.629639 4.849612 5.213214 21 H 2.199687 2.775961 3.584545 4.705020 5.136053 22 H 2.169595 3.469197 4.503518 5.805450 6.255451 23 H 2.193458 2.829758 4.122209 5.172310 5.251132 24 H 1.096986 2.119815 2.585437 4.001338 4.821107 6 7 8 9 10 6 C 0.000000 7 C 1.472066 0.000000 8 H 2.187608 1.085895 0.000000 9 N 1.585411 2.552501 2.731662 0.000000 10 O 2.372596 3.607387 3.924611 1.212080 0.000000 11 O 2.373916 2.740050 2.427197 1.212379 2.189393 12 H 1.113633 2.064291 2.549900 2.084436 2.760304 13 H 2.203907 3.497847 4.365465 2.761379 2.456648 14 H 3.445832 3.920778 5.004364 4.632495 4.717863 15 H 3.873641 3.360384 4.288811 5.268487 5.860409 16 C 4.511203 3.121572 3.023681 5.252503 6.302250 17 H 4.283949 2.914997 2.465890 4.760361 5.874658 18 H 5.564189 4.140496 3.951746 6.310524 7.380534 19 H 4.617347 3.415713 3.510222 5.262865 6.186704 20 C 4.473808 3.130308 3.054372 5.610377 6.714314 21 H 4.550652 3.425823 3.551411 5.856988 6.884909 22 H 5.534763 4.148465 3.977823 6.613536 7.737294 23 H 4.244445 2.924949 2.504041 5.167198 6.331433 24 H 4.606497 3.397925 3.818155 5.853655 6.781111 11 12 13 14 15 11 O 0.000000 12 H 2.755073 0.000000 13 H 3.954573 2.565232 0.000000 14 H 5.628806 3.953747 2.509133 0.000000 15 H 5.859281 4.442953 4.294742 2.458356 0.000000 16 C 5.005276 5.171751 6.206465 5.661909 3.801095 17 H 4.293566 4.898838 6.188283 6.087602 4.531304 18 H 5.988958 6.158316 7.269042 6.571492 4.497411 19 H 5.121821 5.454211 6.043618 5.386808 3.664952 20 C 5.479653 4.597826 6.269771 5.720938 3.848630 21 H 5.890467 4.483878 6.151293 5.491559 3.749957 22 H 6.393835 5.684856 7.323167 6.621126 4.535983 23 H 4.857160 4.266598 6.256033 6.146198 4.573212 24 H 5.992518 5.102220 5.889469 4.638384 2.300392 16 17 18 19 20 16 C 0.000000 17 H 1.096634 0.000000 18 H 1.094029 1.765520 0.000000 19 H 1.094788 1.775799 1.770569 0.000000 20 C 2.550910 2.820792 2.776689 3.512920 0.000000 21 H 3.513535 3.835633 3.781636 4.368656 1.094946 22 H 2.779987 3.147205 2.556882 3.782560 1.093938 23 H 2.815310 2.641736 3.136830 3.831468 1.096622 24 H 2.150844 3.077626 2.475055 2.508799 2.150905 21 22 23 24 21 H 0.000000 22 H 1.770148 0.000000 23 H 1.776839 1.765889 0.000000 24 H 2.511812 2.474004 3.075990 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 -2.576627 -0.050667 -0.126776 2 6 0 -1.145207 0.454886 -0.004166 3 6 0 -0.819070 1.814939 -0.247866 4 6 0 0.491806 2.347022 -0.188101 5 6 0 1.543193 1.525320 0.112047 6 6 0 1.271853 0.127169 0.484895 7 6 0 -0.094788 -0.386552 0.296850 8 1 0 -0.241553 -1.451999 0.446687 9 7 0 2.390363 -0.881219 -0.010700 10 8 0 3.472698 -0.385304 -0.238199 11 8 0 2.056142 -2.045450 -0.062919 12 1 0 1.451169 0.079522 1.582963 13 1 0 2.571942 1.870675 0.128297 14 1 0 0.655282 3.394592 -0.419284 15 1 0 -1.626897 2.487511 -0.530549 16 6 0 -2.706044 -1.082270 -1.265690 17 1 0 -2.119792 -1.985768 -1.059275 18 1 0 -3.751895 -1.386943 -1.367030 19 1 0 -2.378595 -0.673070 -2.226883 20 6 0 -3.078202 -0.620191 1.215262 21 1 0 -3.010899 0.115769 2.023185 22 1 0 -4.125887 -0.919792 1.118839 23 1 0 -2.507902 -1.509278 1.509985 24 1 0 -3.199717 0.815411 -0.381821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5211696 0.6038394 0.4838464 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 691.2700013244 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= 5.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004586 0.000478 -0.000214 Ang= 0.53 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) = -554.975170687 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 -0.000196396 -0.000039497 0.000092704 2 6 -0.000127903 -0.000010518 -0.000027357 3 6 -0.000005130 0.000024410 -0.000048451 4 6 0.000007703 0.000000291 -0.000015008 5 6 -0.000026582 -0.000008130 0.000000132 6 6 0.000028662 0.000021992 -0.000008871 7 6 0.000002156 -0.000010971 0.000032167 8 1 0.000003510 -0.000022292 0.000066847 9 7 0.000011456 -0.000007004 0.000018331 10 8 0.000005031 -0.000006723 -0.000003954 11 8 -0.000002731 -0.000010074 -0.000004949 12 1 -0.000009417 -0.000015559 0.000009266 13 1 0.000008935 0.000008999 0.000002417 14 1 0.000002454 0.000008309 -0.000004012 15 1 0.000012288 0.000001163 -0.000006025 16 6 -0.000010955 0.000061769 -0.000043963 17 1 0.000075545 -0.000057918 -0.000007203 18 1 0.000021508 0.000005384 0.000022023 19 1 0.000014553 0.000000653 0.000017645 20 6 0.000196096 -0.000150059 0.000064435 21 1 -0.000013646 0.000033141 0.000005177 22 1 -0.000010675 -0.000002870 0.000009295 23 1 -0.000034837 0.000184552 -0.000132185 24 1 0.000048374 -0.000009048 -0.000038461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196396 RMS 0.000055134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417155 RMS 0.000074940 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 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -9.66D-06 DEPred=-9.52D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 8.4090D-02 1.7341D-01 Trust test= 1.01D+00 RLast= 5.78D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 -1 -1 0 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 ITU= 0 Eigenvalues --- 0.00032 0.00061 0.00231 0.00248 0.00342 Eigenvalues --- 0.01227 0.01456 0.02021 0.02115 0.02138 Eigenvalues --- 0.02143 0.02151 0.03556 0.04446 0.04473 Eigenvalues --- 0.04748 0.05256 0.05368 0.05544 0.05570 Eigenvalues --- 0.05692 0.06998 0.07739 0.13087 0.14553 Eigenvalues --- 0.15448 0.15874 0.15993 0.15996 0.16002 Eigenvalues --- 0.16015 0.16024 0.16048 0.16097 0.16540 Eigenvalues --- 0.18059 0.20136 0.20814 0.22002 0.23466 Eigenvalues --- 0.24458 0.27348 0.28446 0.28494 0.30195 Eigenvalues --- 0.33782 0.34053 0.34056 0.34071 0.34102 Eigenvalues --- 0.34188 0.34197 0.34602 0.35031 0.35146 Eigenvalues --- 0.35201 0.35385 0.38125 0.41767 0.42196 Eigenvalues --- 0.44745 0.45956 0.47189 0.47848 0.78861 Eigenvalues --- 1.04730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.26306775D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.38095 -0.47054 1.72612 -2.41882 1.78230 Iteration 1 RMS(Cart)= 0.02636111 RMS(Int)= 0.00018314 Iteration 2 RMS(Cart)= 0.00029468 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87808 0.00001 -0.00017 0.00005 -0.00012 2.87797 R2 2.91415 -0.00004 -0.00071 -0.00010 -0.00080 2.91335 R3 2.91349 0.00000 0.00038 0.00021 0.00060 2.91409 R4 2.07300 0.00006 0.00010 -0.00002 0.00008 2.07308 R5 2.68281 -0.00002 0.00009 -0.00003 0.00006 2.68287 R6 2.60618 0.00007 -0.00004 0.00004 0.00000 2.60618 R7 2.67587 -0.00004 -0.00004 0.00001 -0.00004 2.67583 R8 2.05698 0.00001 0.00000 0.00000 0.00000 2.05698 R9 2.58464 -0.00003 0.00004 -0.00004 0.00000 2.58464 R10 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R11 2.78212 -0.00002 0.00003 -0.00010 -0.00007 2.78204 R12 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R13 2.78180 0.00003 0.00008 -0.00007 0.00001 2.78181 R14 2.99599 0.00001 -0.00014 0.00038 0.00024 2.99623 R15 2.10446 -0.00001 -0.00001 -0.00001 -0.00003 2.10444 R16 2.05204 -0.00003 -0.00002 0.00001 -0.00001 2.05203 R17 2.29050 0.00000 0.00001 -0.00002 -0.00002 2.29048 R18 2.29106 0.00001 0.00007 -0.00007 -0.00001 2.29106 R19 2.07234 -0.00006 -0.00018 -0.00001 -0.00019 2.07215 R20 2.06741 -0.00002 -0.00011 0.00003 -0.00007 2.06734 R21 2.06885 0.00001 -0.00001 -0.00001 -0.00002 2.06883 R22 2.06915 0.00003 0.00010 0.00000 0.00011 2.06925 R23 2.06724 -0.00001 0.00004 0.00000 0.00004 2.06728 R24 2.07232 -0.00001 0.00012 -0.00005 0.00007 2.07238 A1 1.93948 -0.00004 0.00348 0.00030 0.00378 1.94326 A2 1.93725 0.00010 -0.00284 -0.00014 -0.00299 1.93426 A3 1.86553 -0.00003 -0.00033 0.00005 -0.00028 1.86525 A4 1.94815 0.00010 0.00047 -0.00007 0.00041 1.94856 A5 1.88470 -0.00003 -0.00047 -0.00010 -0.00057 1.88412 A6 1.88519 -0.00012 -0.00040 -0.00004 -0.00044 1.88474 A7 2.11775 -0.00039 -0.00089 0.00017 -0.00074 2.11702 A8 2.13045 0.00042 0.00105 -0.00012 0.00092 2.13137 A9 2.03419 -0.00003 0.00000 -0.00003 -0.00004 2.03415 A10 2.17172 0.00005 0.00010 -0.00002 0.00009 2.17181 A11 2.05559 -0.00003 -0.00003 0.00001 -0.00002 2.05556 A12 2.05536 -0.00003 -0.00010 0.00002 -0.00008 2.05528 A13 2.08880 -0.00001 -0.00009 0.00003 -0.00006 2.08874 A14 2.08658 0.00000 0.00000 0.00001 0.00001 2.08659 A15 2.10704 0.00001 0.00008 -0.00003 0.00005 2.10709 A16 2.07653 0.00000 0.00001 -0.00003 -0.00003 2.07650 A17 2.14215 -0.00001 -0.00001 -0.00004 -0.00005 2.14210 A18 2.06362 0.00001 0.00001 0.00007 0.00008 2.06370 A19 2.06028 0.00003 0.00008 0.00003 0.00011 2.06039 A20 1.97669 -0.00005 -0.00003 0.00002 -0.00001 1.97668 A21 1.83451 0.00000 -0.00013 0.00020 0.00008 1.83459 A22 1.97477 0.00001 -0.00012 -0.00004 -0.00016 1.97461 A23 1.83435 0.00000 0.00008 0.00003 0.00011 1.83446 A24 1.73901 0.00001 0.00014 -0.00027 -0.00013 1.73888 A25 2.12007 -0.00004 -0.00006 -0.00001 -0.00007 2.12000 A26 2.12446 0.00008 0.00023 -0.00004 0.00019 2.12465 A27 2.03785 -0.00004 -0.00015 0.00005 -0.00010 2.03775 A28 2.01354 -0.00001 0.00010 0.00001 0.00011 2.01365 A29 2.01502 0.00001 -0.00006 -0.00008 -0.00015 2.01488 A30 2.25361 0.00000 -0.00003 0.00007 0.00004 2.25364 A31 1.94686 0.00009 0.00182 -0.00011 0.00171 1.94857 A32 1.91233 -0.00002 -0.00060 -0.00001 -0.00061 1.91173 A33 1.95334 -0.00005 -0.00035 0.00008 -0.00026 1.95308 A34 1.87449 0.00000 -0.00108 0.00001 -0.00107 1.87341 A35 1.88947 -0.00003 0.00029 0.00004 0.00033 1.88979 A36 1.88461 0.00002 -0.00016 -0.00001 -0.00018 1.88444 A37 1.95411 -0.00002 -0.00001 0.00011 0.00010 1.95421 A38 1.91348 -0.00006 0.00018 0.00015 0.00033 1.91381 A39 1.94362 0.00033 -0.00032 -0.00039 -0.00071 1.94291 A40 1.88387 0.00000 -0.00002 0.00002 0.00000 1.88387 A41 1.89090 -0.00013 -0.00064 0.00006 -0.00058 1.89032 A42 1.87518 -0.00013 0.00085 0.00006 0.00091 1.87610 D1 2.01994 -0.00004 0.03882 0.00186 0.04068 2.06062 D2 -1.07746 -0.00002 0.03491 0.00150 0.03642 -1.04104 D3 -2.08428 0.00014 0.03992 0.00188 0.04179 -2.04249 D4 1.10151 0.00016 0.03601 0.00152 0.03752 1.13903 D5 -0.03248 0.00004 0.03769 0.00179 0.03948 0.00700 D6 -3.12988 0.00006 0.03378 0.00143 0.03521 -3.09467 D7 1.12196 0.00007 0.00694 -0.00238 0.00456 1.12652 D8 -3.08797 0.00010 0.00634 -0.00245 0.00390 -3.08407 D9 -0.99799 0.00008 0.00551 -0.00241 0.00310 -0.99489 D10 -1.05086 -0.00011 0.00771 -0.00237 0.00534 -1.04552 D11 1.02239 -0.00008 0.00711 -0.00243 0.00468 1.02707 D12 3.11237 -0.00010 0.00628 -0.00240 0.00388 3.11625 D13 -3.12048 -0.00001 0.00821 -0.00221 0.00600 -3.11448 D14 -1.04723 0.00002 0.00762 -0.00228 0.00534 -1.04189 D15 1.04275 0.00000 0.00679 -0.00224 0.00454 1.04729 D16 0.99110 -0.00002 0.00133 0.00041 0.00174 0.99284 D17 3.08141 -0.00008 0.00142 0.00060 0.00202 3.08343 D18 -1.12894 -0.00007 0.00239 0.00053 0.00292 -1.12601 D19 -3.11801 0.00007 0.00411 0.00064 0.00475 -3.11327 D20 -1.02771 0.00002 0.00420 0.00083 0.00503 -1.02268 D21 1.04513 0.00003 0.00517 0.00076 0.00593 1.05106 D22 -1.04868 0.00003 0.00357 0.00045 0.00401 -1.04467 D23 1.04162 -0.00003 0.00365 0.00064 0.00429 1.04591 D24 3.11446 -0.00002 0.00463 0.00057 0.00519 3.11965 D25 -3.11066 0.00000 -0.00344 -0.00029 -0.00372 -3.11438 D26 -0.00448 0.00001 -0.00440 0.00015 -0.00425 -0.00874 D27 -0.01093 -0.00001 0.00029 0.00005 0.00034 -0.01059 D28 3.09524 0.00000 -0.00067 0.00048 -0.00019 3.09506 D29 -3.08224 -0.00003 0.00325 0.00057 0.00383 -3.07841 D30 0.01481 0.00000 0.00389 0.00055 0.00444 0.01925 D31 0.10155 -0.00001 -0.00045 0.00022 -0.00023 0.10132 D32 -3.08459 0.00003 0.00019 0.00020 0.00038 -3.08421 D33 0.00877 0.00001 -0.00005 -0.00024 -0.00028 0.00849 D34 3.10871 0.00001 -0.00028 -0.00007 -0.00035 3.10836 D35 -3.09741 0.00000 0.00091 -0.00067 0.00025 -3.09716 D36 0.00253 0.00000 0.00068 -0.00050 0.00018 0.00272 D37 -0.09455 0.00000 -0.00004 0.00013 0.00009 -0.09446 D38 3.09337 -0.00001 -0.00025 0.00016 -0.00009 3.09328 D39 3.08919 0.00000 0.00019 -0.00004 0.00016 3.08935 D40 -0.00607 0.00000 -0.00001 -0.00001 -0.00002 -0.00609 D41 0.17868 -0.00001 -0.00010 0.00013 0.00003 0.17871 D42 2.54426 -0.00001 -0.00023 0.00012 -0.00011 2.54415 D43 -1.85842 -0.00002 -0.00015 -0.00007 -0.00023 -1.85864 D44 -3.00715 0.00000 0.00009 0.00010 0.00020 -3.00695 D45 -0.64157 -0.00001 -0.00004 0.00009 0.00005 -0.64151 D46 1.23894 -0.00001 0.00004 -0.00010 -0.00006 1.23888 D47 -0.18590 0.00001 0.00037 -0.00032 0.00005 -0.18585 D48 2.99813 -0.00002 -0.00025 -0.00030 -0.00054 2.99759 D49 -2.55228 0.00004 0.00047 -0.00034 0.00013 -2.55216 D50 0.63175 0.00001 -0.00015 -0.00031 -0.00046 0.63128 D51 1.85128 0.00003 0.00031 -0.00002 0.00029 1.85157 D52 -1.24787 -0.00001 -0.00030 0.00000 -0.00030 -1.24817 D53 0.38360 -0.00001 -0.00264 0.00071 -0.00194 0.38167 D54 -2.80192 0.00000 -0.00255 0.00056 -0.00199 -2.80390 D55 2.78788 -0.00001 -0.00268 0.00073 -0.00195 2.78593 D56 -0.39764 0.00001 -0.00259 0.00059 -0.00200 -0.39964 D57 -1.55628 0.00000 -0.00256 0.00061 -0.00195 -1.55823 D58 1.54139 0.00001 -0.00246 0.00046 -0.00200 1.53939 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.103271 0.001800 NO RMS Displacement 0.026370 0.001200 NO Predicted change in Energy=-9.671102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024480 0.038223 -0.059011 2 6 0 0.012132 -0.019659 1.462794 3 6 0 1.215216 0.050746 2.213277 4 6 0 1.283856 -0.028317 3.625390 5 6 0 0.136213 -0.193086 4.350969 6 6 0 -1.159448 -0.164026 3.652560 7 6 0 -1.153214 -0.188665 2.180710 8 1 0 -2.114627 -0.305884 1.689693 9 7 0 -2.234909 -1.140866 4.287457 10 8 0 -2.036157 -1.452461 5.441808 11 8 0 -3.164325 -1.432252 3.565560 12 1 0 -1.613998 0.815552 3.924510 13 1 0 0.135276 -0.303550 5.430623 14 1 0 2.250818 0.003484 4.116864 15 1 0 2.151010 0.139390 1.664388 16 6 0 -0.541013 -1.257296 -0.674332 17 1 0 -1.600582 -1.393543 -0.427078 18 1 0 -0.464315 -1.208268 -1.764530 19 1 0 0.006971 -2.142863 -0.336667 20 6 0 -0.728447 1.284691 -0.566350 21 1 0 -0.312661 2.210220 -0.154588 22 1 0 -0.657212 1.339133 -1.656629 23 1 0 -1.793165 1.240242 -0.307390 24 1 0 1.073918 0.128188 -0.365696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522955 0.000000 3 C 2.565405 1.419716 0.000000 4 C 3.894261 2.508820 1.415989 0.000000 5 C 4.417455 2.896037 2.406954 1.367734 0.000000 6 C 3.901071 2.487673 2.785084 2.447220 1.472194 7 C 2.540629 1.379130 2.380722 2.837626 2.524413 8 H 2.784269 2.157895 3.389569 3.920925 3.487319 9 N 5.038540 3.779554 4.198277 3.749374 2.554319 10 O 6.060311 4.699038 4.822288 4.043518 2.737726 11 O 5.046612 4.062871 4.817503 4.664861 3.611918 12 H 4.376905 3.066256 3.393774 3.033009 2.064572 13 H 5.501379 3.979878 3.412201 2.157280 1.085291 14 H 4.732412 3.472224 2.167567 1.085161 2.136586 15 H 2.739063 2.154237 1.088507 2.150723 3.374561 16 C 1.541678 2.530814 3.624031 4.829922 5.181199 17 H 2.196874 2.839018 4.121428 5.158132 5.223723 18 H 2.168283 3.472090 4.497653 5.787885 6.228206 19 H 2.198757 2.783178 3.574072 4.669008 5.078608 20 C 1.542068 2.523333 3.609263 4.831567 5.206869 21 H 2.200084 2.773765 3.550284 4.674200 5.126149 22 H 2.170127 3.467727 4.487995 5.791147 6.250476 23 H 2.193257 2.824889 4.101100 5.152092 5.241873 24 H 1.097027 2.119580 2.584001 3.999666 4.819692 6 7 8 9 10 6 C 0.000000 7 C 1.472069 0.000000 8 H 2.187542 1.085888 0.000000 9 N 1.585537 2.552476 2.731308 0.000000 10 O 2.372780 3.607149 3.924176 1.212072 0.000000 11 O 2.373920 2.740234 2.426818 1.212376 2.189401 12 H 1.113619 2.064367 2.550031 2.084427 2.761212 13 H 2.203925 3.497905 4.365390 2.761468 2.456673 14 H 3.445802 3.920847 5.004396 4.632536 4.717351 15 H 3.873502 3.360373 4.288889 5.268381 5.859629 16 C 4.505518 3.109345 2.995005 5.244253 6.299262 17 H 4.283662 2.907307 2.434741 4.763724 5.885322 18 H 5.560442 4.132686 3.933126 6.306036 7.379811 19 H 4.603288 3.391476 3.461474 5.235700 6.167803 20 C 4.481490 3.146037 3.088876 5.631359 6.730532 21 H 4.566012 3.451781 3.602670 5.886984 6.906903 22 H 5.540688 4.159971 4.003500 6.631115 7.751276 23 H 4.249091 2.939720 2.546013 5.193981 6.353185 24 H 4.606484 3.397749 3.818358 5.848989 6.774814 11 12 13 14 15 11 O 0.000000 12 H 2.754085 0.000000 13 H 3.954718 2.565293 0.000000 14 H 5.629302 3.953892 2.509133 0.000000 15 H 5.859804 4.443043 4.294637 2.458266 0.000000 16 C 4.988893 5.157261 6.215905 5.686778 3.829795 17 H 4.288117 4.880226 6.205961 6.118200 4.560543 18 H 5.979137 6.146771 7.276554 6.590226 4.518139 19 H 5.078332 5.434831 6.054847 5.429143 3.716154 20 C 5.512527 4.601317 6.263563 5.696491 3.818270 21 H 5.936252 4.503067 6.141194 5.448523 3.696848 22 H 6.421639 5.686712 7.318168 6.601047 4.511612 23 H 4.901228 4.256928 6.247157 6.120244 4.544920 24 H 5.987691 5.109132 5.887678 4.636161 2.298149 16 17 18 19 20 16 C 0.000000 17 H 1.096532 0.000000 18 H 1.093991 1.764711 0.000000 19 H 1.094775 1.775917 1.770415 0.000000 20 C 2.551174 2.820098 2.778533 3.513078 0.000000 21 H 3.513679 3.836678 3.781662 4.368597 1.095002 22 H 2.778462 3.141538 2.556971 3.782556 1.093959 23 H 2.817841 2.643528 3.143931 3.832329 1.096659 24 H 2.150076 3.077724 2.471641 2.509361 2.150880 21 22 23 24 21 H 0.000000 22 H 1.770208 0.000000 23 H 1.776541 1.766527 0.000000 24 H 2.510383 2.475825 3.075749 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 -2.575334 -0.056961 -0.142142 2 6 0 -1.144579 0.450199 -0.019158 3 6 0 -0.820206 1.809896 -0.267348 4 6 0 0.489135 2.345232 -0.203564 5 6 0 1.540805 1.527296 0.105736 6 6 0 1.270647 0.130337 0.483724 7 6 0 -0.093840 -0.387438 0.291182 8 1 0 -0.238703 -1.452600 0.444801 9 7 0 2.393882 -0.877962 -0.001665 10 8 0 3.475723 -0.380521 -0.228140 11 8 0 2.062941 -2.043374 -0.048016 12 1 0 1.444701 0.088070 1.582845 13 1 0 2.568690 1.875036 0.125406 14 1 0 0.651423 3.392049 -0.438959 15 1 0 -1.628027 2.479289 -0.557493 16 6 0 -2.696193 -1.135126 -1.237461 17 1 0 -2.121523 -2.034265 -0.985100 18 1 0 -3.742994 -1.435630 -1.341013 19 1 0 -2.351955 -0.769427 -2.210239 20 6 0 -3.095129 -0.566495 1.217330 21 1 0 -3.038157 0.204545 1.992753 22 1 0 -4.141562 -0.870430 1.120652 23 1 0 -2.528090 -1.440909 1.558691 24 1 0 -3.192123 0.799533 -0.441236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5240989 0.6033871 0.4830337 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 691.2071427604 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= 5.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007785 0.000831 -0.000398 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) = -554.975177511 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.000075627 -0.000017000 0.000043765 2 6 -0.000071864 -0.000012592 -0.000017449 3 6 0.000003961 0.000025870 -0.000016826 4 6 0.000006147 0.000000829 -0.000012970 5 6 -0.000015741 -0.000006235 0.000000493 6 6 0.000004564 -0.000000028 0.000018584 7 6 0.000004777 -0.000006696 0.000000625 8 1 0.000004865 -0.000009939 0.000036820 9 7 0.000012849 0.000007600 -0.000003998 10 8 0.000002773 -0.000007089 -0.000001093 11 8 0.000001401 -0.000014993 0.000005290 12 1 -0.000007047 -0.000009176 0.000001332 13 1 0.000002973 0.000005276 -0.000000570 14 1 0.000001262 0.000001580 -0.000002431 15 1 0.000005057 0.000010955 -0.000003665 16 6 -0.000006090 0.000032627 -0.000022553 17 1 0.000034983 -0.000030625 -0.000013348 18 1 0.000013072 0.000001375 0.000013731 19 1 0.000008801 0.000002219 0.000012776 20 6 0.000080958 -0.000067274 0.000027428 21 1 -0.000010394 0.000014354 0.000005060 22 1 -0.000004869 -0.000001389 0.000007805 23 1 -0.000019576 0.000083697 -0.000062130 24 1 0.000022765 -0.000003344 -0.000016676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083697 RMS 0.000025466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212105 RMS 0.000036792 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -6.82D-06 DEPred=-9.67D-06 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 1.4142D-01 2.9107D-01 Trust test= 7.06D-01 RLast= 9.70D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 -1 -1 -1 0 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 ITU= 1 0 Eigenvalues --- 0.00044 0.00162 0.00215 0.00256 0.00429 Eigenvalues --- 0.01088 0.01467 0.02024 0.02098 0.02124 Eigenvalues --- 0.02145 0.02151 0.03375 0.03684 0.04772 Eigenvalues --- 0.04846 0.05263 0.05409 0.05545 0.05572 Eigenvalues --- 0.05741 0.07178 0.07805 0.13091 0.14479 Eigenvalues --- 0.15582 0.15927 0.15980 0.15993 0.15998 Eigenvalues --- 0.16010 0.16020 0.16080 0.16126 0.16404 Eigenvalues --- 0.18074 0.19917 0.20815 0.21957 0.23491 Eigenvalues --- 0.24201 0.27557 0.28454 0.28510 0.30057 Eigenvalues --- 0.33794 0.34012 0.34048 0.34060 0.34087 Eigenvalues --- 0.34188 0.34193 0.34667 0.35029 0.35146 Eigenvalues --- 0.35171 0.35375 0.37182 0.41780 0.42326 Eigenvalues --- 0.44418 0.46022 0.46856 0.47620 0.80179 Eigenvalues --- 1.04517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.52173293D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49343 0.54635 -0.92183 0.19853 -0.31649 Iteration 1 RMS(Cart)= 0.01796070 RMS(Int)= 0.00008505 Iteration 2 RMS(Cart)= 0.00013620 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87797 0.00001 -0.00012 -0.00001 -0.00013 2.87784 R2 2.91335 -0.00002 -0.00054 -0.00004 -0.00058 2.91277 R3 2.91409 0.00001 0.00043 0.00004 0.00047 2.91455 R4 2.07308 0.00003 0.00004 0.00003 0.00007 2.07315 R5 2.68287 0.00000 0.00008 0.00001 0.00009 2.68297 R6 2.60618 0.00003 -0.00002 0.00002 0.00000 2.60618 R7 2.67583 -0.00002 -0.00005 -0.00001 -0.00006 2.67577 R8 2.05698 0.00001 0.00000 0.00000 0.00000 2.05698 R9 2.58464 -0.00001 0.00002 0.00002 0.00004 2.58468 R10 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R11 2.78204 -0.00001 -0.00010 0.00003 -0.00007 2.78198 R12 2.05090 0.00000 0.00000 -0.00002 -0.00001 2.05089 R13 2.78181 0.00003 0.00003 0.00006 0.00009 2.78190 R14 2.99623 -0.00001 -0.00016 -0.00016 -0.00032 2.99591 R15 2.10444 0.00000 0.00006 -0.00002 0.00005 2.10448 R16 2.05203 -0.00002 0.00000 -0.00001 -0.00001 2.05202 R17 2.29048 0.00000 0.00011 -0.00003 0.00008 2.29057 R18 2.29106 0.00000 -0.00001 0.00003 0.00002 2.29108 R19 2.07215 -0.00003 -0.00013 0.00002 -0.00010 2.07204 R20 2.06734 -0.00001 -0.00005 -0.00001 -0.00006 2.06729 R21 2.06883 0.00001 -0.00002 -0.00001 -0.00003 2.06880 R22 2.06925 0.00001 0.00007 -0.00001 0.00006 2.06932 R23 2.06728 -0.00001 0.00003 -0.00002 0.00001 2.06730 R24 2.07238 0.00000 0.00005 -0.00001 0.00004 2.07242 A1 1.94326 -0.00001 0.00259 -0.00005 0.00255 1.94581 A2 1.93426 0.00005 -0.00221 -0.00003 -0.00225 1.93201 A3 1.86525 -0.00002 -0.00009 -0.00015 -0.00025 1.86501 A4 1.94856 0.00004 0.00018 0.00002 0.00021 1.94876 A5 1.88412 -0.00001 -0.00034 0.00010 -0.00024 1.88389 A6 1.88474 -0.00005 -0.00017 0.00010 -0.00007 1.88467 A7 2.11702 -0.00020 -0.00041 -0.00005 -0.00047 2.11655 A8 2.13137 0.00021 0.00057 0.00002 0.00058 2.13195 A9 2.03415 -0.00001 -0.00004 0.00003 -0.00001 2.03414 A10 2.17181 0.00003 0.00004 -0.00001 0.00003 2.17184 A11 2.05556 -0.00001 -0.00001 -0.00001 -0.00003 2.05554 A12 2.05528 -0.00001 -0.00003 0.00001 -0.00003 2.05526 A13 2.08874 0.00000 -0.00001 -0.00001 -0.00001 2.08873 A14 2.08659 0.00000 0.00000 0.00000 0.00000 2.08659 A15 2.10709 0.00001 0.00001 0.00000 0.00001 2.10710 A16 2.07650 0.00000 -0.00006 0.00002 -0.00004 2.07646 A17 2.14210 0.00000 0.00003 -0.00001 0.00002 2.14212 A18 2.06370 0.00000 0.00002 0.00000 0.00002 2.06371 A19 2.06039 0.00001 0.00007 -0.00003 0.00003 2.06043 A20 1.97668 -0.00003 0.00013 -0.00008 0.00005 1.97674 A21 1.83459 0.00000 -0.00015 0.00002 -0.00012 1.83446 A22 1.97461 0.00001 0.00011 0.00007 0.00017 1.97479 A23 1.83446 0.00000 -0.00031 0.00004 -0.00027 1.83419 A24 1.73888 0.00000 0.00007 0.00000 0.00006 1.73894 A25 2.12000 -0.00002 -0.00006 -0.00003 -0.00009 2.11991 A26 2.12465 0.00004 0.00014 0.00006 0.00020 2.12485 A27 2.03775 -0.00002 -0.00008 -0.00003 -0.00010 2.03765 A28 2.01365 -0.00001 -0.00003 0.00005 0.00002 2.01367 A29 2.01488 0.00002 0.00004 0.00005 0.00009 2.01496 A30 2.25364 -0.00001 -0.00001 -0.00010 -0.00011 2.25353 A31 1.94857 0.00005 0.00117 0.00010 0.00127 1.94984 A32 1.91173 -0.00001 -0.00043 0.00004 -0.00039 1.91134 A33 1.95308 -0.00003 -0.00016 -0.00011 -0.00027 1.95281 A34 1.87341 -0.00001 -0.00078 0.00000 -0.00077 1.87264 A35 1.88979 -0.00002 0.00025 -0.00006 0.00019 1.88999 A36 1.88444 0.00001 -0.00011 0.00003 -0.00009 1.88435 A37 1.95421 -0.00001 0.00008 0.00001 0.00008 1.95430 A38 1.91381 -0.00003 0.00028 -0.00007 0.00021 1.91401 A39 1.94291 0.00016 -0.00068 0.00004 -0.00064 1.94227 A40 1.88387 0.00000 0.00003 0.00002 0.00005 1.88392 A41 1.89032 -0.00006 -0.00039 0.00003 -0.00036 1.88996 A42 1.87610 -0.00006 0.00072 -0.00002 0.00070 1.87680 D1 2.06062 -0.00001 0.02847 -0.00001 0.02846 2.08908 D2 -1.04104 -0.00001 0.02526 0.00007 0.02533 -1.01571 D3 -2.04249 0.00007 0.02897 -0.00003 0.02893 -2.01355 D4 1.13903 0.00007 0.02576 0.00005 0.02581 1.16484 D5 0.00700 0.00002 0.02752 -0.00002 0.02750 0.03449 D6 -3.09467 0.00003 0.02431 0.00007 0.02437 -3.07030 D7 1.12652 0.00004 0.00322 0.00036 0.00358 1.13010 D8 -3.08407 0.00005 0.00270 0.00045 0.00315 -3.08092 D9 -0.99489 0.00004 0.00217 0.00044 0.00261 -0.99228 D10 -1.04552 -0.00005 0.00405 0.00041 0.00446 -1.04107 D11 1.02707 -0.00003 0.00353 0.00050 0.00403 1.03110 D12 3.11625 -0.00004 0.00300 0.00049 0.00349 3.11974 D13 -3.11448 0.00000 0.00436 0.00021 0.00457 -3.10991 D14 -1.04189 0.00001 0.00385 0.00030 0.00415 -1.03774 D15 1.04729 0.00000 0.00332 0.00029 0.00360 1.05089 D16 0.99284 -0.00001 0.00159 -0.00143 0.00016 0.99300 D17 3.08343 -0.00004 0.00187 -0.00145 0.00042 3.08385 D18 -1.12601 -0.00004 0.00252 -0.00150 0.00102 -1.12499 D19 -3.11327 0.00004 0.00346 -0.00149 0.00196 -3.11131 D20 -1.02268 0.00001 0.00373 -0.00152 0.00222 -1.02046 D21 1.05106 0.00001 0.00439 -0.00156 0.00282 1.05389 D22 -1.04467 0.00001 0.00304 -0.00129 0.00174 -1.04293 D23 1.04591 -0.00001 0.00332 -0.00131 0.00200 1.04791 D24 3.11965 -0.00001 0.00397 -0.00136 0.00261 3.12226 D25 -3.11438 0.00000 -0.00230 0.00037 -0.00192 -3.11630 D26 -0.00874 0.00000 -0.00261 0.00007 -0.00253 -0.01127 D27 -0.01059 0.00000 0.00076 0.00029 0.00105 -0.00954 D28 3.09506 0.00000 0.00045 -0.00001 0.00044 3.09549 D29 -3.07841 -0.00002 0.00290 -0.00006 0.00284 -3.07557 D30 0.01925 0.00000 0.00307 -0.00015 0.00291 0.02216 D31 0.10132 0.00000 -0.00015 0.00002 -0.00013 0.10119 D32 -3.08421 0.00001 0.00001 -0.00007 -0.00006 -3.08427 D33 0.00849 0.00000 -0.00077 -0.00036 -0.00113 0.00736 D34 3.10836 0.00000 -0.00069 -0.00040 -0.00109 3.10728 D35 -3.09716 0.00000 -0.00046 -0.00006 -0.00052 -3.09768 D36 0.00272 0.00000 -0.00037 -0.00010 -0.00048 0.00224 D37 -0.09446 0.00000 0.00014 0.00011 0.00025 -0.09422 D38 3.09328 0.00000 0.00028 0.00005 0.00033 3.09361 D39 3.08935 0.00000 0.00006 0.00014 0.00020 3.08955 D40 -0.00609 0.00000 0.00019 0.00009 0.00028 -0.00581 D41 0.17871 0.00000 0.00042 0.00018 0.00060 0.17931 D42 2.54415 0.00000 0.00083 0.00015 0.00098 2.54513 D43 -1.85864 -0.00001 0.00089 0.00013 0.00101 -1.85763 D44 -3.00695 0.00000 0.00030 0.00023 0.00052 -3.00643 D45 -0.64151 0.00000 0.00070 0.00020 0.00091 -0.64061 D46 1.23888 -0.00001 0.00076 0.00018 0.00094 1.23982 D47 -0.18585 0.00000 -0.00042 -0.00024 -0.00066 -0.18651 D48 2.99759 -0.00001 -0.00058 -0.00015 -0.00074 2.99685 D49 -2.55216 0.00002 -0.00084 -0.00015 -0.00099 -2.55315 D50 0.63128 0.00001 -0.00100 -0.00007 -0.00107 0.63021 D51 1.85157 0.00001 -0.00080 -0.00020 -0.00100 1.85058 D52 -1.24817 0.00000 -0.00096 -0.00011 -0.00107 -1.24924 D53 0.38167 0.00000 -0.00071 0.00046 -0.00025 0.38142 D54 -2.80390 0.00000 -0.00072 0.00046 -0.00026 -2.80416 D55 2.78593 0.00000 -0.00034 0.00040 0.00006 2.78598 D56 -0.39964 0.00000 -0.00035 0.00040 0.00005 -0.39960 D57 -1.55823 0.00000 -0.00062 0.00046 -0.00016 -1.55838 D58 1.53939 0.00001 -0.00063 0.00046 -0.00017 1.53922 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.068828 0.001800 NO RMS Displacement 0.017962 0.001200 NO Predicted change in Energy=-2.934752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024652 0.030306 -0.059426 2 6 0 0.010894 -0.024514 1.462413 3 6 0 1.212382 0.062129 2.213846 4 6 0 1.280479 -0.010819 3.626283 5 6 0 0.133834 -0.184292 4.351451 6 6 0 -1.161305 -0.171195 3.651671 7 6 0 -1.153378 -0.202496 2.179906 8 1 0 -2.113061 -0.332139 1.688646 9 7 0 -2.227856 -1.155138 4.290195 10 8 0 -2.027192 -1.459389 5.446219 11 8 0 -3.153853 -1.458841 3.568967 12 1 0 -1.625469 0.805330 3.918420 13 1 0 0.132922 -0.290322 5.431544 14 1 0 2.246608 0.032592 4.118510 15 1 0 2.147735 0.158532 1.665517 16 6 0 -0.560952 -1.255281 -0.676000 17 1 0 -1.623814 -1.373666 -0.433988 18 1 0 -0.478873 -1.208043 -1.765855 19 1 0 -0.029451 -2.149864 -0.335809 20 6 0 -0.707890 1.289418 -0.566137 21 1 0 -0.276284 2.207927 -0.154846 22 1 0 -0.637173 1.342696 -1.656514 23 1 0 -1.772699 1.262616 -0.305043 24 1 0 1.075561 0.103586 -0.365636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522888 0.000000 3 C 2.565050 1.419765 0.000000 4 C 3.894001 2.508858 1.415958 0.000000 5 C 4.417443 2.896063 2.406937 1.367755 0.000000 6 C 3.901196 2.487652 2.784990 2.447177 1.472158 7 C 2.540976 1.379131 2.380756 2.837676 2.524451 8 H 2.785128 2.158008 3.389669 3.920944 3.487252 9 N 5.039669 3.779770 4.198595 3.749488 2.554188 10 O 6.061467 4.699295 4.822665 4.043663 2.737595 11 O 5.048335 4.063310 4.818061 4.665121 3.611876 12 H 4.375707 3.065664 3.392834 3.032487 2.064465 13 H 5.501388 3.979893 3.412190 2.157308 1.085285 14 H 4.732044 3.472252 2.167543 1.085162 2.136613 15 H 2.738494 2.154263 1.088505 2.150679 3.374547 16 C 1.541373 2.532707 3.637511 4.842437 5.187004 17 H 2.197470 2.844085 4.137214 5.174753 5.234918 18 H 2.167706 3.473087 4.506851 5.796881 6.232569 19 H 2.198285 2.784303 3.596637 4.689307 5.085326 20 C 1.542315 2.521524 3.594717 4.818778 5.202210 21 H 2.200387 2.771605 3.525803 4.652235 5.118361 22 H 2.170500 3.466549 4.476650 5.780774 6.246742 23 H 2.193031 2.821668 4.086157 5.137982 5.235585 24 H 1.097062 2.119361 2.583441 3.998812 4.818779 6 7 8 9 10 6 C 0.000000 7 C 1.472118 0.000000 8 H 2.187512 1.085880 0.000000 9 N 1.585367 2.552518 2.731037 0.000000 10 O 2.372680 3.607233 3.923955 1.212116 0.000000 11 O 2.373841 2.740401 2.426585 1.212385 2.189393 12 H 1.113645 2.064222 2.550191 2.084352 2.761251 13 H 2.203897 3.497918 4.365258 2.761133 2.456222 14 H 3.445771 3.920887 5.004397 4.632602 4.717434 15 H 3.873406 3.360399 4.289018 5.268820 5.860153 16 C 4.501600 3.100891 2.975363 5.239436 6.298658 17 H 4.283977 2.902653 2.414481 4.767654 5.894650 18 H 5.557909 4.127362 3.920632 6.303768 7.380683 19 H 4.593062 3.374059 3.426948 5.217507 6.156263 20 C 4.486522 3.156742 3.112555 5.645362 6.741285 21 H 4.575266 3.468501 3.636502 5.905695 6.920030 22 H 5.544674 4.167998 4.021618 6.643252 7.760970 23 H 4.252670 2.950438 2.575633 5.212381 6.367974 24 H 4.606281 3.397299 3.818015 5.845829 6.771088 11 12 13 14 15 11 O 0.000000 12 H 2.754006 0.000000 13 H 3.954431 2.565529 0.000000 14 H 5.629508 3.953498 2.509183 0.000000 15 H 5.860534 4.441958 4.294637 2.458214 0.000000 16 C 4.978385 5.146650 6.222114 5.703362 3.849487 17 H 4.286248 4.867390 6.218056 6.138646 4.580408 18 H 5.973169 6.138350 7.281419 6.602513 4.532208 19 H 5.048433 5.420231 6.061899 5.457519 3.751551 20 C 5.534867 4.602993 6.258972 5.679313 3.796548 21 H 5.965935 4.514319 6.133226 5.418362 3.659182 22 H 6.441114 5.687300 7.314394 6.586613 4.493756 23 H 4.931721 4.250697 6.241109 6.102099 4.524590 24 H 5.984165 5.112841 5.886512 4.635079 2.297424 16 17 18 19 20 16 C 0.000000 17 H 1.096477 0.000000 18 H 1.093962 1.764140 0.000000 19 H 1.094760 1.775983 1.770321 0.000000 20 C 2.551304 2.819290 2.780123 3.513116 0.000000 21 H 3.513751 3.836869 3.782228 4.368526 1.095036 22 H 2.777895 3.137938 2.557985 3.783062 1.093966 23 H 2.818820 2.643629 3.148351 3.832085 1.096680 24 H 2.149656 3.077917 2.469262 2.509976 2.151068 21 22 23 24 21 H 0.000000 22 H 1.770274 0.000000 23 H 1.776353 1.767005 0.000000 24 H 2.510014 2.476937 3.075647 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 -2.574541 -0.061829 -0.152230 2 6 0 -1.144321 0.446634 -0.029249 3 6 0 -0.821509 1.806363 -0.279570 4 6 0 0.486789 2.343934 -0.213906 5 6 0 1.538887 1.528599 0.100853 6 6 0 1.269821 0.132378 0.482193 7 6 0 -0.093132 -0.388400 0.286537 8 1 0 -0.236409 -1.453461 0.442276 9 7 0 2.396569 -0.875345 0.004362 10 8 0 3.478367 -0.376661 -0.219815 11 8 0 2.068048 -2.041553 -0.039323 12 1 0 1.439749 0.094022 1.582129 13 1 0 2.566148 1.878042 0.122527 14 1 0 0.648089 3.390267 -0.452125 15 1 0 -1.629630 2.473714 -0.573554 16 6 0 -2.690012 -1.170509 -1.216807 17 1 0 -2.123849 -2.065714 -0.933381 18 1 0 -3.737433 -1.468030 -1.322370 19 1 0 -2.334048 -0.834656 -2.196088 20 6 0 -3.106085 -0.530537 1.217627 21 1 0 -3.054663 0.263039 1.970421 22 1 0 -4.151955 -0.836621 1.121557 23 1 0 -2.541831 -1.394400 1.589197 24 1 0 -3.186854 0.787124 -0.480708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5263680 0.6030691 0.4824122 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 691.1684800325 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= 5.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005189 0.000530 -0.000334 Ang= 0.60 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) = -554.975177479 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.000060257 0.000036227 0.000060136 2 6 -0.000064794 -0.000013501 0.000016793 3 6 -0.000002323 -0.000007355 -0.000016007 4 6 -0.000000359 0.000010267 -0.000004081 5 6 0.000004327 -0.000001339 0.000001345 6 6 -0.000004808 0.000010458 -0.000006804 7 6 0.000005396 -0.000006070 0.000010443 8 1 0.000010543 -0.000000990 0.000022839 9 7 0.000007081 -0.000021368 0.000033447 10 8 0.000001441 0.000002147 -0.000025577 11 8 0.000007320 -0.000005919 -0.000004313 12 1 -0.000003718 -0.000011576 0.000003730 13 1 0.000002159 -0.000000990 0.000001129 14 1 -0.000001460 0.000010563 -0.000000263 15 1 0.000004115 0.000011826 -0.000002405 16 6 0.000003952 -0.000007686 -0.000023416 17 1 0.000036728 -0.000006642 -0.000018881 18 1 0.000012327 -0.000000266 0.000010520 19 1 0.000008071 -0.000008606 0.000002506 20 6 0.000081326 -0.000071189 0.000003911 21 1 -0.000004890 0.000012138 -0.000002111 22 1 -0.000011267 0.000005827 0.000002851 23 1 -0.000023964 0.000063575 -0.000036921 24 1 -0.000006945 0.000000471 -0.000028870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081326 RMS 0.000023331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161301 RMS 0.000028086 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 3.22D-08 DEPred=-2.93D-06 R=-1.10D-02 Trust test=-1.10D-02 RLast= 6.73D-02 DXMaxT set to 7.07D-02 ITU= -1 1 1 -1 -1 -1 -1 0 1 1 1 1 1 1 1 0 -1 0 -1 1 ITU= -1 1 0 Eigenvalues --- 0.00028 0.00147 0.00190 0.00265 0.00393 Eigenvalues --- 0.01268 0.01492 0.01845 0.02111 0.02145 Eigenvalues --- 0.02146 0.02151 0.03511 0.04074 0.04762 Eigenvalues --- 0.04956 0.05208 0.05315 0.05504 0.05565 Eigenvalues --- 0.05732 0.06959 0.07787 0.13003 0.14797 Eigenvalues --- 0.15358 0.15949 0.15958 0.15991 0.16005 Eigenvalues --- 0.16009 0.16023 0.16104 0.16165 0.16296 Eigenvalues --- 0.18062 0.19664 0.20756 0.21962 0.23480 Eigenvalues --- 0.24166 0.27766 0.28429 0.28764 0.30326 Eigenvalues --- 0.33800 0.33992 0.34055 0.34070 0.34137 Eigenvalues --- 0.34191 0.34215 0.34671 0.35028 0.35147 Eigenvalues --- 0.35233 0.35381 0.36996 0.41843 0.42325 Eigenvalues --- 0.44280 0.45950 0.46872 0.47689 0.80300 Eigenvalues --- 1.04959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.56990019D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69073 0.48420 0.86965 -0.99164 -0.05294 Iteration 1 RMS(Cart)= 0.01127999 RMS(Int)= 0.00003455 Iteration 2 RMS(Cart)= 0.00005423 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87784 0.00003 -0.00002 -0.00003 -0.00005 2.87779 R2 2.91277 0.00001 -0.00033 0.00004 -0.00029 2.91248 R3 2.91455 0.00000 0.00022 -0.00003 0.00020 2.91475 R4 2.07315 0.00000 0.00002 0.00000 0.00002 2.07317 R5 2.68297 -0.00001 0.00002 0.00006 0.00008 2.68305 R6 2.60618 0.00001 -0.00001 -0.00003 -0.00004 2.60614 R7 2.67577 -0.00002 -0.00002 -0.00002 -0.00003 2.67574 R8 2.05698 0.00001 0.00000 0.00000 0.00000 2.05698 R9 2.58468 -0.00002 -0.00001 0.00004 0.00002 2.58471 R10 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R11 2.78198 0.00000 0.00005 -0.00006 -0.00001 2.78197 R12 2.05089 0.00000 0.00000 -0.00001 -0.00001 2.05088 R13 2.78190 0.00002 0.00008 0.00000 0.00008 2.78199 R14 2.99591 0.00000 -0.00057 0.00061 0.00004 2.99595 R15 2.10448 -0.00001 0.00005 -0.00009 -0.00004 2.10444 R16 2.05202 -0.00002 -0.00001 -0.00001 -0.00002 2.05199 R17 2.29057 -0.00003 0.00005 -0.00006 -0.00001 2.29056 R18 2.29108 0.00000 0.00007 -0.00006 0.00001 2.29108 R19 2.07204 -0.00004 -0.00009 0.00000 -0.00009 2.07195 R20 2.06729 -0.00001 -0.00003 -0.00002 -0.00004 2.06725 R21 2.06880 0.00001 -0.00001 0.00000 0.00000 2.06880 R22 2.06932 0.00001 0.00005 -0.00001 0.00004 2.06936 R23 2.06730 0.00000 0.00003 -0.00001 0.00002 2.06731 R24 2.07242 0.00001 0.00003 0.00003 0.00006 2.07248 A1 1.94581 -0.00001 0.00161 -0.00006 0.00155 1.94736 A2 1.93201 0.00004 -0.00122 -0.00005 -0.00127 1.93074 A3 1.86501 -0.00001 -0.00005 -0.00004 -0.00009 1.86492 A4 1.94876 0.00003 0.00016 0.00001 0.00018 1.94895 A5 1.88389 -0.00002 -0.00030 0.00004 -0.00026 1.88362 A6 1.88467 -0.00004 -0.00025 0.00010 -0.00015 1.88453 A7 2.11655 -0.00015 -0.00031 -0.00005 -0.00037 2.11618 A8 2.13195 0.00016 0.00039 0.00003 0.00041 2.13237 A9 2.03414 -0.00001 -0.00001 0.00002 0.00000 2.03414 A10 2.17184 0.00002 0.00005 -0.00002 0.00004 2.17188 A11 2.05554 -0.00001 -0.00001 -0.00001 -0.00002 2.05552 A12 2.05526 -0.00001 -0.00004 0.00002 -0.00003 2.05523 A13 2.08873 0.00000 -0.00002 -0.00002 -0.00004 2.08869 A14 2.08659 0.00000 0.00001 0.00001 0.00001 2.08661 A15 2.10710 0.00000 0.00001 0.00001 0.00002 2.10712 A16 2.07646 0.00000 -0.00004 0.00005 0.00001 2.07647 A17 2.14212 0.00000 0.00002 -0.00006 -0.00003 2.14209 A18 2.06371 0.00000 0.00001 0.00001 0.00003 2.06374 A19 2.06043 0.00001 0.00001 0.00001 0.00002 2.06045 A20 1.97674 -0.00002 0.00016 -0.00033 -0.00016 1.97657 A21 1.83446 0.00000 -0.00031 0.00044 0.00013 1.83459 A22 1.97479 0.00001 0.00008 -0.00015 -0.00007 1.97472 A23 1.83419 0.00000 -0.00023 0.00041 0.00018 1.83437 A24 1.73894 0.00001 0.00023 -0.00028 -0.00005 1.73889 A25 2.11991 -0.00001 -0.00005 0.00002 -0.00003 2.11988 A26 2.12485 0.00002 0.00011 -0.00004 0.00007 2.12492 A27 2.03765 -0.00001 -0.00006 0.00003 -0.00003 2.03762 A28 2.01367 0.00000 0.00013 -0.00007 0.00006 2.01373 A29 2.01496 0.00000 -0.00002 0.00004 0.00002 2.01499 A30 2.25353 0.00001 -0.00011 0.00003 -0.00008 2.25345 A31 1.94984 0.00002 0.00068 0.00009 0.00077 1.95061 A32 1.91134 -0.00001 -0.00027 0.00001 -0.00026 1.91108 A33 1.95281 0.00000 -0.00007 -0.00004 -0.00011 1.95270 A34 1.87264 0.00000 -0.00045 -0.00006 -0.00051 1.87213 A35 1.88999 -0.00001 0.00017 -0.00002 0.00015 1.89014 A36 1.88435 0.00000 -0.00008 0.00000 -0.00008 1.88427 A37 1.95430 -0.00001 0.00006 -0.00005 0.00001 1.95430 A38 1.91401 -0.00001 0.00016 -0.00002 0.00014 1.91415 A39 1.94227 0.00011 -0.00031 0.00004 -0.00027 1.94200 A40 1.88392 -0.00001 -0.00002 0.00002 0.00000 1.88392 A41 1.88996 -0.00004 -0.00025 -0.00002 -0.00028 1.88968 A42 1.87680 -0.00005 0.00038 0.00004 0.00042 1.87722 D1 2.08908 -0.00002 0.01724 0.00002 0.01726 2.10634 D2 -1.01571 -0.00001 0.01537 0.00004 0.01542 -1.00029 D3 -2.01355 0.00005 0.01774 -0.00005 0.01769 -1.99586 D4 1.16484 0.00005 0.01588 -0.00003 0.01585 1.18069 D5 0.03449 0.00001 0.01675 0.00002 0.01678 0.05127 D6 -3.07030 0.00002 0.01489 0.00005 0.01494 -3.05536 D7 1.13010 0.00004 0.00173 0.00134 0.00308 1.13318 D8 -3.08092 0.00004 0.00141 0.00134 0.00276 -3.07816 D9 -0.99228 0.00003 0.00108 0.00133 0.00241 -0.98987 D10 -1.04107 -0.00004 0.00200 0.00145 0.00344 -1.03762 D11 1.03110 -0.00003 0.00168 0.00145 0.00312 1.03422 D12 3.11974 -0.00004 0.00135 0.00144 0.00278 3.12252 D13 -3.10991 0.00001 0.00239 0.00129 0.00368 -3.10623 D14 -1.03774 0.00001 0.00208 0.00129 0.00336 -1.03438 D15 1.05089 0.00001 0.00174 0.00128 0.00302 1.05391 D16 0.99300 -0.00001 0.00139 -0.00033 0.00106 0.99406 D17 3.08385 -0.00003 0.00151 -0.00036 0.00116 3.08500 D18 -1.12499 -0.00002 0.00190 -0.00030 0.00160 -1.12339 D19 -3.11131 0.00004 0.00271 -0.00044 0.00227 -3.10904 D20 -1.02046 0.00002 0.00283 -0.00047 0.00236 -1.01810 D21 1.05389 0.00002 0.00322 -0.00041 0.00281 1.05669 D22 -1.04293 0.00001 0.00228 -0.00032 0.00196 -1.04097 D23 1.04791 -0.00001 0.00240 -0.00035 0.00205 1.04997 D24 3.12226 -0.00001 0.00279 -0.00029 0.00250 3.12476 D25 -3.11630 0.00000 -0.00168 0.00038 -0.00129 -3.11760 D26 -0.01127 0.00001 -0.00178 0.00019 -0.00158 -0.01285 D27 -0.00954 0.00000 0.00010 0.00035 0.00045 -0.00909 D28 3.09549 0.00000 0.00000 0.00017 0.00017 3.09566 D29 -3.07557 -0.00001 0.00180 -0.00039 0.00141 -3.07416 D30 0.02216 0.00000 0.00191 -0.00031 0.00160 0.02376 D31 0.10119 0.00000 0.00003 -0.00037 -0.00034 0.10085 D32 -3.08427 0.00001 0.00014 -0.00029 -0.00015 -3.08442 D33 0.00736 0.00001 -0.00001 -0.00033 -0.00034 0.00702 D34 3.10728 0.00001 -0.00007 -0.00034 -0.00041 3.10687 D35 -3.09768 0.00000 0.00009 -0.00015 -0.00005 -3.09773 D36 0.00224 0.00000 0.00003 -0.00015 -0.00013 0.00211 D37 -0.09422 0.00000 -0.00022 0.00031 0.00009 -0.09413 D38 3.09361 -0.00001 -0.00015 0.00009 -0.00006 3.09356 D39 3.08955 0.00000 -0.00015 0.00031 0.00016 3.08971 D40 -0.00581 0.00000 -0.00008 0.00010 0.00002 -0.00579 D41 0.17931 0.00000 0.00034 -0.00033 0.00001 0.17932 D42 2.54513 0.00000 0.00069 -0.00095 -0.00026 2.54487 D43 -1.85763 -0.00001 0.00085 -0.00117 -0.00032 -1.85795 D44 -3.00643 0.00000 0.00027 -0.00012 0.00015 -3.00628 D45 -0.64061 0.00000 0.00062 -0.00075 -0.00013 -0.64073 D46 1.23982 0.00000 0.00079 -0.00097 -0.00018 1.23963 D47 -0.18651 0.00001 -0.00024 0.00037 0.00012 -0.18639 D48 2.99685 0.00000 -0.00035 0.00029 -0.00006 2.99679 D49 -2.55315 0.00002 -0.00063 0.00107 0.00044 -2.55271 D50 0.63021 0.00001 -0.00073 0.00099 0.00026 0.63047 D51 1.85058 0.00001 -0.00080 0.00123 0.00043 1.85101 D52 -1.24924 0.00000 -0.00091 0.00116 0.00025 -1.24900 D53 0.38142 0.00000 -0.00116 0.00087 -0.00029 0.38113 D54 -2.80416 0.00000 -0.00115 0.00087 -0.00028 -2.80444 D55 2.78598 0.00000 -0.00087 0.00036 -0.00051 2.78547 D56 -0.39960 0.00000 -0.00086 0.00036 -0.00050 -0.40010 D57 -1.55838 0.00000 -0.00098 0.00063 -0.00036 -1.55874 D58 1.53922 0.00001 -0.00097 0.00063 -0.00034 1.53888 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.044176 0.001800 NO RMS Displacement 0.011281 0.001200 NO Predicted change in Energy=-1.675660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024607 0.025486 -0.059619 2 6 0 0.009925 -0.027290 1.462258 3 6 0 1.210420 0.069063 2.214179 4 6 0 1.278208 0.000151 3.626818 5 6 0 0.132228 -0.178526 4.351797 6 6 0 -1.162565 -0.175309 3.651270 7 6 0 -1.153640 -0.210449 2.179554 8 1 0 -2.112229 -0.347395 1.688166 9 7 0 -2.223070 -1.164537 4.291754 10 8 0 -2.020859 -1.464944 5.448507 11 8 0 -3.146947 -1.475734 3.570993 12 1 0 -1.633187 0.798815 3.915379 13 1 0 0.131395 -0.281847 5.432147 14 1 0 2.243786 0.050700 4.119445 15 1 0 2.145466 0.169872 1.666120 16 6 0 -0.573322 -1.253905 -0.676872 17 1 0 -1.638264 -1.360719 -0.438872 18 1 0 -0.487127 -1.208332 -1.766459 19 1 0 -0.052657 -2.153971 -0.334400 20 6 0 -0.694960 1.292216 -0.566251 21 1 0 -0.252907 2.206284 -0.156104 22 1 0 -0.625229 1.344110 -1.656768 23 1 0 -1.759541 1.277103 -0.303170 24 1 0 1.076290 0.088291 -0.365542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522863 0.000000 3 C 2.564803 1.419809 0.000000 4 C 3.893838 2.508907 1.415942 0.000000 5 C 4.417442 2.896078 2.406908 1.367768 0.000000 6 C 3.901333 2.487653 2.784961 2.447193 1.472154 7 C 2.541225 1.379110 2.380779 2.837747 2.524504 8 H 2.785652 2.158017 3.389709 3.920997 3.487268 9 N 5.040105 3.779636 4.198445 3.749344 2.554066 10 O 6.061747 4.699055 4.822367 4.043377 2.737413 11 O 5.049134 4.063322 4.818089 4.665120 3.611841 12 H 4.375720 3.065953 3.393040 3.032714 2.064546 13 H 5.501396 3.979896 3.412148 2.157294 1.085280 14 H 4.731804 3.472299 2.167538 1.085163 2.136635 15 H 2.738077 2.154290 1.088504 2.150646 3.374517 16 C 1.541221 2.533898 3.645567 4.850006 5.190545 17 H 2.197848 2.847605 4.147043 5.185326 5.242398 18 H 2.167367 3.473692 4.512082 5.802092 6.235155 19 H 2.198069 2.784721 3.610056 4.701350 5.088911 20 C 1.542419 2.520478 3.585717 4.810889 5.199473 21 H 2.200500 2.770745 3.511023 4.639163 5.114374 22 H 2.170700 3.465903 4.469853 5.774563 6.244599 23 H 2.192953 2.819430 4.076404 5.128676 5.231287 24 H 1.097074 2.119280 2.583277 3.998434 4.818270 6 7 8 9 10 6 C 0.000000 7 C 1.472163 0.000000 8 H 2.187523 1.085868 0.000000 9 N 1.585390 2.552519 2.731058 0.000000 10 O 2.372739 3.607199 3.923957 1.212110 0.000000 11 O 2.373883 2.740496 2.426690 1.212390 2.189349 12 H 1.113623 2.064381 2.550246 2.084315 2.761409 13 H 2.203907 3.497968 4.365266 2.761004 2.456051 14 H 3.445794 3.920954 5.004445 4.632418 4.717074 15 H 3.873376 3.360410 4.289058 5.268653 5.859808 16 C 4.499266 3.095923 2.963680 5.236115 6.297633 17 H 4.284945 2.900713 2.403281 4.770672 5.900718 18 H 5.556541 4.124442 3.913643 6.302171 7.380645 19 H 4.586128 3.362946 3.405338 5.204900 6.147406 20 C 4.489964 3.163516 3.127198 5.654288 6.748130 21 H 4.582091 3.479542 3.657825 5.918396 6.929303 22 H 5.547309 4.172917 4.032485 6.650663 7.766821 23 H 4.254818 2.956999 2.593993 5.223963 6.377217 24 H 4.606163 3.396961 3.817616 5.843437 6.768164 11 12 13 14 15 11 O 0.000000 12 H 2.753841 0.000000 13 H 3.954338 2.565574 0.000000 14 H 5.629459 3.953763 2.509178 0.000000 15 H 5.860562 4.442179 4.294589 2.458185 0.000000 16 C 4.971630 5.140598 6.225885 5.713383 3.861160 17 H 4.285833 4.860361 6.226117 6.151477 4.592419 18 H 5.969467 6.133953 7.284290 6.609608 4.540109 19 H 5.028591 5.410882 6.065624 5.474574 3.772807 20 C 5.548925 4.605293 6.256303 5.668628 3.783008 21 H 5.985312 4.523617 6.129195 5.400031 3.635886 22 H 6.452911 5.688774 7.312246 6.577902 4.482986 23 H 4.950974 4.247455 6.236972 6.090173 4.511445 24 H 5.981488 5.115896 5.885833 4.634605 2.297268 16 17 18 19 20 16 C 0.000000 17 H 1.096429 0.000000 18 H 1.093940 1.763753 0.000000 19 H 1.094759 1.776039 1.770251 0.000000 20 C 2.551423 2.818530 2.781444 3.513191 0.000000 21 H 3.513797 3.837015 3.782553 4.368491 1.095058 22 H 2.777152 3.134583 2.558528 3.783261 1.093975 23 H 2.820066 2.644093 3.152402 3.832323 1.096710 24 H 2.149334 3.077956 2.467402 2.510623 2.151057 21 22 23 24 21 H 0.000000 22 H 1.770299 0.000000 23 H 1.776217 1.767309 0.000000 24 H 2.509288 2.477805 3.075565 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 -2.573894 -0.065027 -0.158559 2 6 0 -1.144020 0.444258 -0.035266 3 6 0 -0.822145 1.803931 -0.287347 4 6 0 0.485433 2.343021 -0.220181 5 6 0 1.537745 1.529407 0.098352 6 6 0 1.269377 0.133661 0.481899 7 6 0 -0.092647 -0.389004 0.284473 8 1 0 -0.235045 -1.453909 0.441981 9 7 0 2.398130 -0.873677 0.007927 10 8 0 3.479694 -0.374198 -0.215570 11 8 0 2.071122 -2.040384 -0.033904 12 1 0 1.437385 0.097440 1.582180 13 1 0 2.564589 1.879972 0.121305 14 1 0 0.646124 3.389016 -0.460288 15 1 0 -1.630373 2.469852 -0.584263 16 6 0 -2.685910 -1.192215 -1.203671 17 1 0 -2.125951 -2.084785 -0.900489 18 1 0 -3.733753 -1.487367 -1.311449 19 1 0 -2.321691 -0.875279 -2.186216 20 6 0 -3.113289 -0.508068 1.216877 21 1 0 -3.066317 0.299540 1.954925 22 1 0 -4.158530 -0.816291 1.120687 23 1 0 -2.550527 -1.364332 1.607879 24 1 0 -3.183243 0.778753 -0.505402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5277872 0.6029035 0.4820430 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 691.1460163583 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= 5.79D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003212 0.000347 -0.000200 Ang= 0.37 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) = -554.975176938 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 -0.000071336 0.000033913 0.000069107 2 6 -0.000050123 -0.000010838 0.000021322 3 6 -0.000007718 -0.000016800 -0.000014797 4 6 -0.000009162 0.000011678 0.000000074 5 6 0.000016490 0.000004357 -0.000012566 6 6 -0.000003189 -0.000004718 -0.000007620 7 6 0.000008427 0.000001739 0.000024521 8 1 0.000008661 -0.000004849 0.000021091 9 7 -0.000025626 -0.000041276 0.000026087 10 8 0.000013018 0.000007802 -0.000011598 11 8 0.000019470 0.000006394 -0.000011171 12 1 -0.000000909 -0.000004541 -0.000001717 13 1 -0.000000676 -0.000004100 0.000003365 14 1 -0.000002725 0.000013657 -0.000000073 15 1 0.000003774 0.000012903 -0.000002882 16 6 0.000009148 -0.000015329 -0.000024693 17 1 0.000037213 -0.000002594 -0.000012237 18 1 0.000013786 0.000002001 0.000007233 19 1 0.000008007 -0.000008770 -0.000002192 20 6 0.000080625 -0.000065838 -0.000006337 21 1 -0.000004390 0.000013938 -0.000002608 22 1 -0.000014268 0.000009501 0.000003379 23 1 -0.000018868 0.000061458 -0.000037997 24 1 -0.000009628 0.000000312 -0.000027691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080625 RMS 0.000024073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152544 RMS 0.000027246 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 5.41D-07 DEPred=-1.68D-06 R=-3.23D-01 Trust test=-3.23D-01 RLast= 4.18D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 -1 -1 -1 0 1 1 1 1 1 1 1 0 -1 0 -1 ITU= 1 -1 1 0 Eigenvalues --- 0.00004 0.00183 0.00212 0.00267 0.00444 Eigenvalues --- 0.01322 0.01504 0.01832 0.02107 0.02144 Eigenvalues --- 0.02151 0.02174 0.03573 0.04102 0.04766 Eigenvalues --- 0.04958 0.05221 0.05310 0.05486 0.05572 Eigenvalues --- 0.05731 0.06952 0.07784 0.13311 0.14415 Eigenvalues --- 0.15483 0.15953 0.15975 0.15990 0.16008 Eigenvalues --- 0.16012 0.16035 0.16099 0.16154 0.16350 Eigenvalues --- 0.18062 0.19712 0.20837 0.21974 0.23469 Eigenvalues --- 0.23725 0.27608 0.28436 0.28886 0.30357 Eigenvalues --- 0.33818 0.34021 0.34055 0.34071 0.34133 Eigenvalues --- 0.34195 0.34216 0.34593 0.35029 0.35147 Eigenvalues --- 0.35257 0.35385 0.37844 0.41824 0.42266 Eigenvalues --- 0.44369 0.45896 0.47042 0.47620 0.79801 Eigenvalues --- 1.04515 Eigenvalue 1 is 3.69D-05 Eigenvector: D3 D1 D5 D4 D2 1 -0.42878 -0.41689 -0.40552 -0.38535 -0.37345 D6 D21 D13 D20 D24 1 -0.36209 -0.07045 -0.06728 -0.06121 -0.06045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.38907498D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67752 0.01738 0.55526 0.49613 -0.74630 Iteration 1 RMS(Cart)= 0.00893916 RMS(Int)= 0.00002141 Iteration 2 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87779 0.00004 -0.00001 0.00003 0.00001 2.87781 R2 2.91248 0.00001 -0.00028 0.00003 -0.00025 2.91224 R3 2.91475 0.00001 0.00020 0.00005 0.00026 2.91501 R4 2.07317 0.00000 0.00002 -0.00002 0.00000 2.07317 R5 2.68305 -0.00001 -0.00002 0.00002 0.00001 2.68306 R6 2.60614 0.00001 0.00001 -0.00001 0.00000 2.60614 R7 2.67574 -0.00002 0.00000 -0.00003 -0.00002 2.67572 R8 2.05698 0.00001 0.00000 0.00000 0.00000 2.05698 R9 2.58471 -0.00002 -0.00002 0.00000 -0.00002 2.58469 R10 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R11 2.78197 0.00000 0.00003 -0.00007 -0.00003 2.78193 R12 2.05088 0.00000 0.00001 0.00000 0.00001 2.05089 R13 2.78199 0.00000 0.00001 -0.00004 -0.00002 2.78196 R14 2.99595 0.00001 -0.00038 0.00038 0.00000 2.99596 R15 2.10444 0.00000 0.00005 -0.00002 0.00003 2.10447 R16 2.05199 -0.00002 0.00000 -0.00001 -0.00001 2.05198 R17 2.29056 -0.00001 0.00003 -0.00003 0.00000 2.29056 R18 2.29108 -0.00001 0.00005 -0.00006 -0.00001 2.29107 R19 2.07195 -0.00004 -0.00007 -0.00001 -0.00008 2.07187 R20 2.06725 -0.00001 -0.00002 0.00000 -0.00002 2.06723 R21 2.06880 0.00001 -0.00001 0.00000 0.00000 2.06879 R22 2.06936 0.00001 0.00004 0.00000 0.00004 2.06940 R23 2.06731 0.00000 0.00002 -0.00001 0.00001 2.06732 R24 2.07248 0.00001 0.00002 0.00000 0.00002 2.07250 A1 1.94736 -0.00001 0.00134 0.00004 0.00138 1.94874 A2 1.93074 0.00005 -0.00100 0.00009 -0.00092 1.92981 A3 1.86492 -0.00001 -0.00005 -0.00005 -0.00010 1.86481 A4 1.94895 0.00003 0.00012 0.00002 0.00015 1.94909 A5 1.88362 -0.00002 -0.00023 -0.00008 -0.00032 1.88331 A6 1.88453 -0.00004 -0.00021 -0.00002 -0.00024 1.88428 A7 2.11618 -0.00014 -0.00022 -0.00002 -0.00025 2.11593 A8 2.13237 0.00015 0.00030 0.00003 0.00032 2.13268 A9 2.03414 -0.00001 -0.00002 -0.00001 -0.00003 2.03412 A10 2.17188 0.00002 0.00004 -0.00001 0.00003 2.17191 A11 2.05552 -0.00001 0.00000 -0.00001 -0.00002 2.05550 A12 2.05523 -0.00001 -0.00004 0.00003 -0.00002 2.05521 A13 2.08869 0.00000 -0.00001 0.00000 -0.00001 2.08868 A14 2.08661 0.00000 0.00000 0.00001 0.00001 2.08661 A15 2.10712 0.00000 0.00001 0.00000 0.00001 2.10713 A16 2.07647 0.00000 -0.00004 0.00001 -0.00003 2.07644 A17 2.14209 0.00000 0.00002 0.00001 0.00003 2.14211 A18 2.06374 0.00000 0.00002 -0.00001 0.00000 2.06375 A19 2.06045 0.00001 0.00003 0.00001 0.00004 2.06049 A20 1.97657 -0.00001 0.00020 -0.00008 0.00012 1.97669 A21 1.83459 0.00000 -0.00028 0.00016 -0.00012 1.83447 A22 1.97472 0.00000 0.00003 0.00004 0.00007 1.97479 A23 1.83437 0.00000 -0.00021 0.00003 -0.00018 1.83419 A24 1.73889 0.00001 0.00017 -0.00017 0.00000 1.73889 A25 2.11988 -0.00001 -0.00003 0.00000 -0.00003 2.11984 A26 2.12492 0.00002 0.00008 -0.00001 0.00007 2.12499 A27 2.03762 -0.00001 -0.00004 0.00001 -0.00004 2.03758 A28 2.01373 -0.00001 0.00011 -0.00012 -0.00001 2.01372 A29 2.01499 -0.00002 -0.00007 0.00000 -0.00007 2.01491 A30 2.25345 0.00003 -0.00003 0.00012 0.00008 2.25354 A31 1.95061 0.00001 0.00053 -0.00002 0.00050 1.95112 A32 1.91108 -0.00001 -0.00023 0.00000 -0.00023 1.91085 A33 1.95270 0.00001 -0.00004 0.00003 -0.00001 1.95269 A34 1.87213 0.00000 -0.00036 -0.00001 -0.00037 1.87176 A35 1.89014 -0.00001 0.00014 0.00000 0.00015 1.89028 A36 1.88427 0.00000 -0.00007 0.00000 -0.00007 1.88419 A37 1.95430 -0.00001 0.00005 -0.00001 0.00004 1.95434 A38 1.91415 0.00000 0.00014 0.00004 0.00018 1.91433 A39 1.94200 0.00011 -0.00027 -0.00002 -0.00029 1.94172 A40 1.88392 -0.00001 -0.00002 -0.00001 -0.00002 1.88390 A41 1.88968 -0.00004 -0.00019 0.00000 -0.00019 1.88949 A42 1.87722 -0.00005 0.00030 -0.00001 0.00029 1.87752 D1 2.10634 -0.00002 0.01397 -0.00018 0.01380 2.12013 D2 -1.00029 -0.00001 0.01251 -0.00013 0.01238 -0.98791 D3 -1.99586 0.00005 0.01438 -0.00006 0.01432 -1.98155 D4 1.18069 0.00005 0.01292 -0.00002 0.01290 1.19359 D5 0.05127 0.00001 0.01355 -0.00007 0.01348 0.06475 D6 -3.05536 0.00002 0.01209 -0.00002 0.01206 -3.04330 D7 1.13318 0.00004 0.00123 0.00057 0.00180 1.13498 D8 -3.07816 0.00004 0.00097 0.00053 0.00150 -3.07666 D9 -0.98987 0.00003 0.00070 0.00055 0.00126 -0.98861 D10 -1.03762 -0.00004 0.00145 0.00041 0.00186 -1.03576 D11 1.03422 -0.00004 0.00119 0.00038 0.00156 1.03579 D12 3.12252 -0.00004 0.00092 0.00040 0.00132 3.12384 D13 -3.10623 0.00001 0.00179 0.00048 0.00227 -3.10396 D14 -1.03438 0.00001 0.00152 0.00045 0.00197 -1.03241 D15 1.05391 0.00001 0.00126 0.00046 0.00172 1.05564 D16 0.99406 -0.00001 0.00107 -0.00020 0.00087 0.99493 D17 3.08500 -0.00003 0.00117 -0.00019 0.00099 3.08599 D18 -1.12339 -0.00002 0.00147 -0.00018 0.00129 -1.12210 D19 -3.10904 0.00004 0.00217 -0.00007 0.00209 -3.10695 D20 -1.01810 0.00002 0.00227 -0.00006 0.00221 -1.01589 D21 1.05669 0.00002 0.00257 -0.00006 0.00251 1.05921 D22 -1.04097 0.00000 0.00182 -0.00018 0.00164 -1.03933 D23 1.04997 -0.00001 0.00192 -0.00017 0.00176 1.05172 D24 3.12476 -0.00001 0.00222 -0.00016 0.00206 3.12682 D25 -3.11760 0.00000 -0.00155 0.00034 -0.00120 -3.11880 D26 -0.01285 0.00001 -0.00162 0.00044 -0.00118 -0.01402 D27 -0.00909 -0.00001 -0.00015 0.00030 0.00015 -0.00894 D28 3.09566 0.00000 -0.00023 0.00040 0.00017 3.09583 D29 -3.07416 -0.00001 0.00152 -0.00017 0.00135 -3.07280 D30 0.02376 0.00000 0.00167 -0.00018 0.00150 0.02526 D31 0.10085 0.00000 0.00013 -0.00012 0.00001 0.10086 D32 -3.08442 0.00001 0.00029 -0.00014 0.00015 -3.08427 D33 0.00702 0.00001 0.00020 -0.00029 -0.00009 0.00693 D34 3.10687 0.00001 0.00014 -0.00026 -0.00012 3.10675 D35 -3.09773 0.00000 0.00028 -0.00039 -0.00011 -3.09785 D36 0.00211 0.00000 0.00022 -0.00036 -0.00014 0.00197 D37 -0.09413 -0.00001 -0.00021 0.00010 -0.00012 -0.09424 D38 3.09356 -0.00001 -0.00015 0.00008 -0.00007 3.09348 D39 3.08971 0.00000 -0.00015 0.00006 -0.00009 3.08963 D40 -0.00579 0.00000 -0.00009 0.00005 -0.00004 -0.00583 D41 0.17932 0.00000 0.00020 0.00006 0.00026 0.17958 D42 2.54487 0.00000 0.00052 0.00005 0.00056 2.54543 D43 -1.85795 0.00000 0.00065 -0.00010 0.00055 -1.85740 D44 -3.00628 0.00000 0.00014 0.00008 0.00022 -3.00606 D45 -0.64073 0.00000 0.00046 0.00006 0.00052 -0.64021 D46 1.23963 0.00000 0.00059 -0.00008 0.00051 1.24014 D47 -0.18639 0.00001 -0.00016 -0.00005 -0.00021 -0.18659 D48 2.99679 0.00000 -0.00031 -0.00003 -0.00035 2.99645 D49 -2.55271 0.00001 -0.00055 0.00002 -0.00053 -2.55324 D50 0.63047 0.00000 -0.00070 0.00003 -0.00067 0.62980 D51 1.85101 0.00001 -0.00065 0.00018 -0.00047 1.85054 D52 -1.24900 0.00000 -0.00080 0.00019 -0.00061 -1.24960 D53 0.38113 0.00000 -0.00138 0.00119 -0.00019 0.38094 D54 -2.80444 0.00000 -0.00138 0.00113 -0.00025 -2.80469 D55 2.78547 0.00000 -0.00109 0.00116 0.00008 2.78555 D56 -0.40010 0.00000 -0.00109 0.00110 0.00002 -0.40008 D57 -1.55874 0.00000 -0.00122 0.00112 -0.00010 -1.55884 D58 1.53888 0.00000 -0.00122 0.00106 -0.00016 1.53872 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.035232 0.001800 NO RMS Displacement 0.008940 0.001200 NO Predicted change in Energy=-1.500011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024494 0.021604 -0.059743 2 6 0 0.009175 -0.029696 1.462185 3 6 0 1.208803 0.074526 2.214450 4 6 0 1.276346 0.008897 3.627243 5 6 0 0.130997 -0.174199 4.352096 6 6 0 -1.163461 -0.178978 3.650997 7 6 0 -1.153743 -0.217314 2.179377 8 1 0 -2.111400 -0.360448 1.687945 9 7 0 -2.219590 -1.171690 4.293322 10 8 0 -2.016451 -1.468475 5.450849 11 8 0 -3.141688 -1.488769 3.572860 12 1 0 -1.638815 0.793547 3.912574 13 1 0 0.130202 -0.275350 5.432656 14 1 0 2.241440 0.065437 4.120166 15 1 0 2.143548 0.179143 1.666589 16 6 0 -0.583024 -1.252691 -0.677846 17 1 0 -1.649354 -1.350698 -0.442480 18 1 0 -0.494175 -1.207890 -1.767241 19 1 0 -0.070552 -2.157049 -0.334331 20 6 0 -0.684642 1.294398 -0.566299 21 1 0 -0.234264 2.204835 -0.157081 22 1 0 -0.615807 1.345263 -1.656926 23 1 0 -1.748923 1.288577 -0.301589 24 1 0 1.076701 0.076157 -0.365443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522870 0.000000 3 C 2.564633 1.419814 0.000000 4 C 3.893734 2.508921 1.415929 0.000000 5 C 4.417466 2.896084 2.406878 1.367758 0.000000 6 C 3.901418 2.487621 2.784882 2.447145 1.472136 7 C 2.541453 1.379110 2.380761 2.837749 2.524505 8 H 2.786112 2.158056 3.389714 3.920984 3.487224 9 N 5.040738 3.779799 4.198648 3.749536 2.554154 10 O 6.062377 4.699222 4.822593 4.043598 2.737507 11 O 5.049925 4.063469 4.818293 4.665296 3.611893 12 H 4.375134 3.065617 3.392572 3.032368 2.064449 13 H 5.501437 3.979904 3.412132 2.157304 1.085285 14 H 4.731640 3.472308 2.167528 1.085162 2.136629 15 H 2.737779 2.154284 1.088505 2.150625 3.374487 16 C 1.541089 2.534985 3.652057 4.856197 5.193581 17 H 2.198060 2.850179 4.154468 5.193349 5.248025 18 H 2.167076 3.474291 4.516479 5.806528 6.237438 19 H 2.197944 2.785581 3.621182 4.711638 5.092633 20 C 1.542555 2.519793 3.578517 4.804558 5.197370 21 H 2.200665 2.770273 3.499259 4.628735 5.111350 22 H 2.170956 3.465541 4.464474 5.769624 6.242983 23 H 2.192878 2.817738 4.068478 5.121089 5.227867 24 H 1.097073 2.119208 2.583273 3.998240 4.817905 6 7 8 9 10 6 C 0.000000 7 C 1.472152 0.000000 8 H 2.187485 1.085863 0.000000 9 N 1.585392 2.552573 2.730899 0.000000 10 O 2.372733 3.607242 3.923797 1.212112 0.000000 11 O 2.373824 2.740496 2.426418 1.212382 2.189386 12 H 1.113638 2.064245 2.550297 2.084329 2.761457 13 H 2.203896 3.497958 4.365189 2.760983 2.456012 14 H 3.445752 3.920954 5.004427 4.632629 4.717334 15 H 3.873298 3.360395 4.289079 5.268914 5.860108 16 C 4.497627 3.092159 2.954488 5.234255 6.297791 17 H 4.285508 2.899022 2.394326 4.773368 5.905926 18 H 5.555529 4.122143 3.907926 6.301491 7.381466 19 H 4.581491 3.354788 3.388575 5.196583 6.142391 20 C 4.492849 3.169238 3.139391 5.661588 6.753759 21 H 4.587748 3.488737 3.675383 5.928620 6.936734 22 H 5.549530 4.177110 4.041586 6.656773 7.771705 23 H 4.256691 2.962623 2.609390 5.233321 6.384626 24 H 4.605997 3.396633 3.817200 5.841811 6.766293 11 12 13 14 15 11 O 0.000000 12 H 2.753725 0.000000 13 H 3.954300 2.565660 0.000000 14 H 5.629668 3.953431 2.509201 0.000000 15 H 5.860846 4.441645 4.294577 2.458161 0.000000 16 C 4.966990 5.135537 6.229135 5.721536 3.870493 17 H 4.285916 4.854317 6.232208 6.161288 4.601597 18 H 5.966983 6.129947 7.286837 6.615627 4.546716 19 H 5.014441 5.403857 6.069534 5.488834 3.789949 20 C 5.560192 4.606691 6.254242 5.659970 3.772034 21 H 6.000690 4.530628 6.126117 5.385256 3.617069 22 H 6.462389 5.689488 7.310615 6.570892 4.474330 23 H 4.966367 4.244566 6.233662 6.080377 4.500655 24 H 5.979467 5.117627 5.885352 4.634374 2.297372 16 17 18 19 20 16 C 0.000000 17 H 1.096386 0.000000 18 H 1.093930 1.763469 0.000000 19 H 1.094757 1.776095 1.770194 0.000000 20 C 2.551555 2.818251 2.782083 3.513317 0.000000 21 H 3.513875 3.837415 3.782441 4.368552 1.095078 22 H 2.776516 3.132301 2.558428 3.783219 1.093980 23 H 2.821158 2.644908 3.155135 3.832797 1.096722 24 H 2.148981 3.077861 2.466063 2.510849 2.150996 21 22 23 24 21 H 0.000000 22 H 1.770304 0.000000 23 H 1.776120 1.767514 0.000000 24 H 2.508648 2.478536 3.075417 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 -2.573414 -0.067777 -0.163360 2 6 0 -1.143806 0.442279 -0.040079 3 6 0 -0.822837 1.801971 -0.293234 4 6 0 0.484122 2.342379 -0.224888 5 6 0 1.536738 1.530141 0.096093 6 6 0 1.269084 0.134670 0.481071 7 6 0 -0.092105 -0.389589 0.282199 8 1 0 -0.233603 -1.454477 0.440598 9 7 0 2.399661 -0.872311 0.010696 10 8 0 3.481126 -0.372115 -0.211676 11 8 0 2.073808 -2.039381 -0.029774 12 1 0 1.435105 0.100275 1.581726 13 1 0 2.563242 1.881653 0.120010 14 1 0 0.644166 3.388229 -0.466051 15 1 0 -1.631286 2.466807 -0.591976 16 6 0 -2.683171 -1.209209 -1.192943 17 1 0 -2.127574 -2.099205 -0.874693 18 1 0 -3.731302 -1.502934 -1.301710 19 1 0 -2.313371 -0.907040 -2.178050 20 6 0 -3.118902 -0.490504 1.216213 21 1 0 -3.075397 0.327985 1.942421 22 1 0 -4.163619 -0.800548 1.120130 23 1 0 -2.557261 -1.340454 1.622346 24 1 0 -3.180452 0.771684 -0.524441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5289582 0.6027121 0.4816894 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 691.1176562496 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= 5.79D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002509 0.000254 -0.000182 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) = -554.975176704 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.000054046 0.000043888 0.000053167 2 6 -0.000073762 -0.000022067 0.000001817 3 6 0.000002755 0.000007544 -0.000014527 4 6 0.000004600 0.000007552 -0.000009677 5 6 -0.000002306 -0.000001049 0.000003061 6 6 -0.000010260 -0.000002028 -0.000002375 7 6 0.000008785 -0.000006794 0.000009413 8 1 0.000008317 0.000001420 0.000022026 9 7 0.000009091 -0.000009874 0.000011312 10 8 0.000003111 -0.000002736 -0.000011842 11 8 0.000004510 -0.000009611 -0.000001009 12 1 -0.000003218 -0.000007655 0.000003933 13 1 -0.000000423 -0.000001197 0.000001130 14 1 -0.000001494 0.000009769 0.000000046 15 1 0.000004383 0.000006539 -0.000001949 16 6 -0.000004255 -0.000004863 -0.000018601 17 1 0.000033395 -0.000012105 -0.000015998 18 1 0.000014939 0.000002373 0.000011234 19 1 0.000008715 -0.000004609 0.000003714 20 6 0.000079469 -0.000084772 0.000013868 21 1 -0.000005164 0.000013122 0.000002235 22 1 -0.000008448 0.000003937 0.000004173 23 1 -0.000022568 0.000071747 -0.000041975 24 1 0.000003872 0.000001471 -0.000023176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084772 RMS 0.000023608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164897 RMS 0.000028956 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 2.34D-07 DEPred=-1.50D-06 R=-1.56D-01 Trust test=-1.56D-01 RLast= 3.33D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 1 -1 -1 -1 -1 0 1 1 1 1 1 1 1 0 -1 0 ITU= -1 1 -1 1 0 Eigenvalues --- -0.00016 0.00168 0.00233 0.00263 0.00514 Eigenvalues --- 0.01186 0.01495 0.01967 0.02030 0.02115 Eigenvalues --- 0.02147 0.02185 0.02795 0.03500 0.04826 Eigenvalues --- 0.04940 0.05256 0.05313 0.05543 0.05590 Eigenvalues --- 0.05707 0.07101 0.07797 0.12084 0.14833 Eigenvalues --- 0.15617 0.15898 0.15960 0.15986 0.16004 Eigenvalues --- 0.16011 0.16023 0.16113 0.16232 0.16965 Eigenvalues --- 0.18152 0.19998 0.21372 0.21925 0.23405 Eigenvalues --- 0.23534 0.27464 0.28409 0.28763 0.30246 Eigenvalues --- 0.33831 0.34045 0.34051 0.34070 0.34100 Eigenvalues --- 0.34193 0.34206 0.34543 0.35028 0.35147 Eigenvalues --- 0.35238 0.35388 0.39028 0.41926 0.42507 Eigenvalues --- 0.43997 0.45946 0.47524 0.47996 0.79774 Eigenvalues --- 1.04007 Use linear search instead of GDIIS. RFO step: Lambda=-1.71319655D-04 EMin=-1.57097987D-04 I= 1 Eig= -1.57D-04 Dot1= 6.14D-06 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.14D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 5.11D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03350242 RMS(Int)= 0.00029971 Iteration 2 RMS(Cart)= 0.00047480 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87781 0.00001 0.00000 -0.00022 -0.00022 2.87759 R2 2.91224 0.00001 0.00000 -0.00094 -0.00094 2.91129 R3 2.91501 -0.00001 0.00000 0.00069 0.00069 2.91570 R4 2.07317 0.00001 0.00000 0.00009 0.00009 2.07326 R5 2.68306 0.00000 0.00000 0.00020 0.00020 2.68326 R6 2.60614 0.00001 0.00000 -0.00010 -0.00010 2.60604 R7 2.67572 -0.00002 0.00000 -0.00015 -0.00015 2.67557 R8 2.05698 0.00001 0.00000 0.00000 0.00000 2.05698 R9 2.58469 -0.00001 0.00000 0.00006 0.00006 2.58474 R10 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R11 2.78193 0.00000 0.00000 -0.00009 -0.00009 2.78184 R12 2.05089 0.00000 0.00000 0.00001 0.00001 2.05090 R13 2.78196 0.00002 0.00000 0.00014 0.00014 2.78210 R14 2.99596 0.00000 0.00000 -0.00035 -0.00035 2.99561 R15 2.10447 0.00000 0.00000 0.00005 0.00005 2.10452 R16 2.05198 -0.00002 0.00000 -0.00004 -0.00004 2.05195 R17 2.29056 -0.00001 0.00000 0.00007 0.00007 2.29063 R18 2.29107 0.00000 0.00000 0.00002 0.00002 2.29109 R19 2.07187 -0.00003 0.00000 -0.00025 -0.00025 2.07162 R20 2.06723 -0.00001 0.00000 -0.00010 -0.00010 2.06712 R21 2.06879 0.00001 0.00000 -0.00004 -0.00004 2.06875 R22 2.06940 0.00001 0.00000 0.00015 0.00015 2.06955 R23 2.06732 0.00000 0.00000 0.00004 0.00004 2.06736 R24 2.07250 0.00001 0.00000 0.00013 0.00013 2.07263 A1 1.94874 -0.00001 0.00000 0.00487 0.00487 1.95361 A2 1.92981 0.00005 0.00000 -0.00391 -0.00392 1.92590 A3 1.86481 -0.00001 0.00000 -0.00036 -0.00036 1.86445 A4 1.94909 0.00003 0.00000 0.00046 0.00047 1.94956 A5 1.88331 -0.00001 0.00000 -0.00074 -0.00074 1.88257 A6 1.88428 -0.00004 0.00000 -0.00045 -0.00046 1.88383 A7 2.11593 -0.00016 0.00000 -0.00114 -0.00115 2.11479 A8 2.13268 0.00016 0.00000 0.00128 0.00128 2.13396 A9 2.03412 -0.00001 0.00000 0.00002 0.00001 2.03413 A10 2.17191 0.00002 0.00000 0.00007 0.00008 2.17199 A11 2.05550 -0.00001 0.00000 -0.00007 -0.00007 2.05544 A12 2.05521 -0.00001 0.00000 -0.00004 -0.00004 2.05518 A13 2.08868 -0.00001 0.00000 -0.00009 -0.00009 2.08859 A14 2.08661 0.00000 0.00000 0.00005 0.00005 2.08666 A15 2.10713 0.00000 0.00000 0.00004 0.00004 2.10717 A16 2.07644 0.00000 0.00000 -0.00003 -0.00003 2.07641 A17 2.14211 0.00000 0.00000 0.00006 0.00007 2.14218 A18 2.06375 0.00000 0.00000 -0.00004 -0.00004 2.06371 A19 2.06049 0.00001 0.00000 0.00006 0.00006 2.06055 A20 1.97669 -0.00002 0.00000 0.00001 0.00001 1.97670 A21 1.83447 0.00000 0.00000 -0.00027 -0.00027 1.83420 A22 1.97479 0.00001 0.00000 0.00032 0.00032 1.97512 A23 1.83419 0.00000 0.00000 -0.00030 -0.00030 1.83389 A24 1.73889 0.00001 0.00000 0.00008 0.00008 1.73898 A25 2.11984 -0.00001 0.00000 -0.00015 -0.00015 2.11970 A26 2.12499 0.00002 0.00000 0.00027 0.00027 2.12525 A27 2.03758 -0.00001 0.00000 -0.00011 -0.00011 2.03747 A28 2.01372 -0.00001 0.00000 -0.00005 -0.00005 2.01367 A29 2.01491 0.00001 0.00000 0.00005 0.00005 2.01496 A30 2.25354 0.00000 0.00000 0.00000 0.00000 2.25353 A31 1.95112 0.00003 0.00000 0.00228 0.00228 1.95340 A32 1.91085 -0.00001 0.00000 -0.00092 -0.00092 1.90993 A33 1.95269 -0.00001 0.00000 -0.00032 -0.00032 1.95237 A34 1.87176 0.00000 0.00000 -0.00145 -0.00145 1.87031 A35 1.89028 -0.00001 0.00000 0.00052 0.00052 1.89080 A36 1.88419 0.00000 0.00000 -0.00024 -0.00024 1.88396 A37 1.95434 -0.00001 0.00000 0.00006 0.00006 1.95440 A38 1.91433 -0.00001 0.00000 0.00050 0.00050 1.91483 A39 1.94172 0.00013 0.00000 -0.00089 -0.00089 1.94083 A40 1.88390 0.00000 0.00000 0.00000 0.00000 1.88390 A41 1.88949 -0.00005 0.00000 -0.00085 -0.00085 1.88864 A42 1.87752 -0.00005 0.00000 0.00125 0.00125 1.87876 D1 2.12013 -0.00001 0.00000 0.05239 0.05239 2.17253 D2 -0.98791 -0.00001 0.00000 0.04649 0.04649 -0.94142 D3 -1.98155 0.00005 0.00000 0.05366 0.05365 -1.92789 D4 1.19359 0.00006 0.00000 0.04775 0.04775 1.24134 D5 0.06475 0.00001 0.00000 0.05082 0.05082 0.11557 D6 -3.04330 0.00002 0.00000 0.04492 0.04492 -2.99838 D7 1.13498 0.00004 0.00000 0.00769 0.00769 1.14267 D8 -3.07666 0.00004 0.00000 0.00671 0.00671 -3.06994 D9 -0.98861 0.00003 0.00000 0.00561 0.00561 -0.98300 D10 -1.03576 -0.00004 0.00000 0.00882 0.00881 -1.02695 D11 1.03579 -0.00003 0.00000 0.00784 0.00783 1.04362 D12 3.12384 -0.00004 0.00000 0.00673 0.00673 3.13056 D13 -3.10396 0.00001 0.00000 0.00957 0.00957 -3.09439 D14 -1.03241 0.00001 0.00000 0.00859 0.00859 -1.02383 D15 1.05564 0.00000 0.00000 0.00748 0.00748 1.06311 D16 0.99493 -0.00001 0.00000 0.00203 0.00204 0.99697 D17 3.08599 -0.00003 0.00000 0.00241 0.00241 3.08840 D18 -1.12210 -0.00002 0.00000 0.00372 0.00372 -1.11838 D19 -3.10695 0.00003 0.00000 0.00580 0.00580 -3.10115 D20 -1.01589 0.00001 0.00000 0.00617 0.00617 -1.00972 D21 1.05921 0.00002 0.00000 0.00748 0.00748 1.06669 D22 -1.03933 0.00001 0.00000 0.00488 0.00488 -1.03445 D23 1.05172 -0.00001 0.00000 0.00525 0.00525 1.05698 D24 3.12682 -0.00001 0.00000 0.00656 0.00656 3.13338 D25 -3.11880 0.00000 0.00000 -0.00389 -0.00388 -3.12268 D26 -0.01402 0.00000 0.00000 -0.00479 -0.00479 -0.01881 D27 -0.00894 0.00000 0.00000 0.00172 0.00172 -0.00722 D28 3.09583 0.00000 0.00000 0.00082 0.00082 3.09665 D29 -3.07280 -0.00002 0.00000 0.00488 0.00488 -3.06792 D30 0.02526 0.00000 0.00000 0.00509 0.00509 0.03035 D31 0.10086 -0.00001 0.00000 -0.00074 -0.00074 0.10012 D32 -3.08427 0.00001 0.00000 -0.00053 -0.00053 -3.08480 D33 0.00693 0.00001 0.00000 -0.00132 -0.00132 0.00561 D34 3.10675 0.00000 0.00000 -0.00143 -0.00143 3.10532 D35 -3.09785 0.00000 0.00000 -0.00042 -0.00042 -3.09827 D36 0.00197 0.00000 0.00000 -0.00052 -0.00052 0.00145 D37 -0.09424 0.00000 0.00000 -0.00010 -0.00011 -0.09435 D38 3.09348 -0.00001 0.00000 -0.00010 -0.00010 3.09338 D39 3.08963 0.00000 0.00000 0.00000 0.00000 3.08963 D40 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D41 0.17958 0.00000 0.00000 0.00100 0.00100 0.18059 D42 2.54543 0.00000 0.00000 0.00160 0.00160 2.54703 D43 -1.85740 0.00000 0.00000 0.00155 0.00155 -1.85585 D44 -3.00606 0.00000 0.00000 0.00100 0.00100 -3.00506 D45 -0.64021 0.00000 0.00000 0.00160 0.00160 -0.63861 D46 1.24014 0.00000 0.00000 0.00155 0.00155 1.24170 D47 -0.18659 0.00001 0.00000 -0.00056 -0.00056 -0.18715 D48 2.99645 0.00000 0.00000 -0.00077 -0.00077 2.99568 D49 -2.55324 0.00002 0.00000 -0.00102 -0.00102 -2.55426 D50 0.62980 0.00001 0.00000 -0.00123 -0.00123 0.62858 D51 1.85054 0.00001 0.00000 -0.00109 -0.00109 1.84945 D52 -1.24960 0.00000 0.00000 -0.00130 -0.00130 -1.25090 D53 0.38094 0.00000 0.00000 0.00004 0.00004 0.38098 D54 -2.80469 0.00000 0.00000 -0.00002 -0.00002 -2.80471 D55 2.78555 0.00000 0.00000 0.00050 0.00050 2.78605 D56 -0.40008 0.00000 0.00000 0.00043 0.00043 -0.39965 D57 -1.55884 0.00000 0.00000 0.00031 0.00031 -1.55853 D58 1.53872 0.00001 0.00000 0.00024 0.00024 1.53896 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.130020 0.001800 NO RMS Displacement 0.033517 0.001200 NO Predicted change in Energy=-7.366792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024072 0.006984 -0.060288 2 6 0 0.006183 -0.038696 1.461674 3 6 0 1.202286 0.095396 2.215024 4 6 0 1.268899 0.041525 3.628281 5 6 0 0.126035 -0.157938 4.352793 6 6 0 -1.166915 -0.192343 3.649842 7 6 0 -1.154148 -0.242533 2.178529 8 1 0 -2.108143 -0.408068 1.687055 9 7 0 -2.205792 -1.198341 4.299141 10 8 0 -1.999199 -1.481241 5.459566 11 8 0 -3.120823 -1.538399 3.580132 12 1 0 -1.660080 0.773703 3.902418 13 1 0 0.125350 -0.251201 5.434067 14 1 0 2.231977 0.119935 4.122150 15 1 0 2.135691 0.214097 1.667751 16 6 0 -0.619454 -1.247478 -0.681268 17 1 0 -1.690573 -1.311703 -0.456887 18 1 0 -0.519604 -1.206754 -1.769814 19 1 0 -0.138831 -2.167230 -0.332688 20 6 0 -0.645788 1.301634 -0.566036 21 1 0 -0.165460 2.197684 -0.158906 22 1 0 -0.579123 1.349722 -1.656944 23 1 0 -1.708527 1.329842 -0.296334 24 1 0 1.077787 0.030536 -0.364928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522753 0.000000 3 C 2.563796 1.419922 0.000000 4 C 3.893113 2.508998 1.415851 0.000000 5 C 4.417339 2.896058 2.406771 1.367787 0.000000 6 C 3.901698 2.487538 2.784709 2.447110 1.472088 7 C 2.542196 1.379057 2.380820 2.837891 2.524569 8 H 2.787797 2.158149 3.389862 3.921084 3.487159 9 N 5.042789 3.780057 4.199082 3.749773 2.553964 10 O 6.064423 4.699536 4.823105 4.043870 2.737279 11 O 5.052844 4.063882 4.818929 4.665634 3.611754 12 H 4.373473 3.064907 3.391244 3.031526 2.064219 13 H 5.501351 3.979858 3.412061 2.157372 1.085289 14 H 4.730792 3.472385 2.167486 1.085161 2.136680 15 H 2.736412 2.154339 1.088505 2.150532 3.374400 16 C 1.540590 2.538657 3.675671 4.878485 5.204289 17 H 2.199144 2.860141 4.181826 5.222863 5.269180 18 H 2.165924 3.476109 4.532046 5.822060 6.245253 19 H 2.197259 2.787727 3.661818 4.748639 5.105011 20 C 1.542923 2.516576 3.550307 4.779769 5.188539 21 H 2.201094 2.767153 3.453388 4.587940 5.097975 22 H 2.171658 3.463534 4.442847 5.749797 6.235962 23 H 2.192617 2.811355 4.037773 5.091898 5.214737 24 H 1.097122 2.118868 2.583768 3.997794 4.816455 6 7 8 9 10 6 C 0.000000 7 C 1.472224 0.000000 8 H 2.187460 1.085843 0.000000 9 N 1.585209 2.552747 2.730762 0.000000 10 O 2.372564 3.607453 3.923699 1.212147 0.000000 11 O 2.373707 2.740724 2.426295 1.212393 2.189425 12 H 1.113666 2.064097 2.550525 2.084263 2.761248 13 H 2.203832 3.497959 4.364998 2.760318 2.455068 14 H 3.445730 3.921082 5.004510 4.632814 4.717552 15 H 3.873123 3.360423 4.289241 5.269503 5.860831 16 C 4.491273 3.078027 2.920575 5.227175 6.298268 17 H 4.288637 2.894183 2.363769 4.785196 5.926923 18 H 5.551641 4.113610 3.887326 6.298851 7.384341 19 H 4.562640 3.322881 3.324485 5.163808 6.122235 20 C 4.503017 3.189909 3.184019 5.688008 6.773773 21 H 4.606702 3.520762 3.737851 5.964069 6.961632 22 H 5.557467 4.192468 4.075543 6.679343 7.789460 23 H 4.264117 2.984066 2.667181 5.268527 6.412259 24 H 4.605077 3.394889 3.814860 5.834858 6.758553 11 12 13 14 15 11 O 0.000000 12 H 2.753808 0.000000 13 H 3.953682 2.565958 0.000000 14 H 5.629949 3.952695 2.509331 0.000000 15 H 5.861687 4.440132 4.294544 2.458091 0.000000 16 C 4.949849 5.116469 6.240563 5.750939 3.904474 17 H 4.288884 4.832534 6.255045 6.197061 4.634916 18 H 5.958041 6.115318 7.295544 6.636758 4.570150 19 H 4.959623 5.375817 6.082469 5.540527 3.853041 20 C 5.601990 4.612437 6.245573 5.626458 3.729499 21 H 6.055814 4.555871 6.112525 5.328432 3.544938 22 H 6.498342 5.692695 7.303539 6.543133 4.439984 23 H 5.024776 4.235700 6.220957 6.042719 4.458759 24 H 5.971045 5.124300 5.883439 4.634006 2.298834 16 17 18 19 20 16 C 0.000000 17 H 1.096252 0.000000 18 H 1.093875 1.762374 0.000000 19 H 1.094738 1.776304 1.769981 0.000000 20 C 2.551851 2.816562 2.785143 3.513471 0.000000 21 H 3.513988 3.838041 3.782941 4.368453 1.095159 22 H 2.774710 3.123882 2.559659 3.783710 1.094001 23 H 2.824329 2.646480 3.165281 3.833377 1.096791 24 H 2.148027 3.077967 2.460945 2.512244 2.151011 21 22 23 24 21 H 0.000000 22 H 1.770389 0.000000 23 H 1.775695 1.768391 0.000000 24 H 2.506918 2.480909 3.075134 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 -2.571490 -0.078787 -0.181121 2 6 0 -1.143052 0.434145 -0.057667 3 6 0 -0.825858 1.794211 -0.314158 4 6 0 0.478706 2.339671 -0.241905 5 6 0 1.532598 1.532685 0.088132 6 6 0 1.267927 0.138183 0.478460 7 6 0 -0.090136 -0.392293 0.274247 8 1 0 -0.228232 -1.457037 0.436440 9 7 0 2.405297 -0.866599 0.020539 10 8 0 3.486237 -0.363227 -0.197370 11 8 0 2.084324 -2.035158 -0.016080 12 1 0 1.427107 0.110295 1.580338 13 1 0 2.557757 1.887872 0.115419 14 1 0 0.636216 3.384921 -0.487298 15 1 0 -1.635256 2.454809 -0.619653 16 6 0 -2.672817 -1.271617 -1.150814 17 1 0 -2.135088 -2.150417 -0.776213 18 1 0 -3.721895 -1.559623 -1.265058 19 1 0 -2.280838 -1.025024 -2.142779 20 6 0 -3.139204 -0.425439 1.211052 21 1 0 -3.106716 0.431677 1.891986 22 1 0 -4.182399 -0.740958 1.116030 23 1 0 -2.582940 -1.250690 1.672006 24 1 0 -3.169332 0.742901 -0.594750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5337107 0.6021334 0.4803982 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 691.0445937900 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= 5.79D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.009204 0.000923 -0.000746 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) = -554.975180971 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 -0.000089972 -0.000011923 0.000071011 2 6 -0.000133409 -0.000006862 0.000002562 3 6 0.000004866 -0.000030179 -0.000024428 4 6 0.000008271 0.000016373 -0.000014807 5 6 -0.000008107 0.000000229 0.000019422 6 6 -0.000004722 0.000009212 -0.000025926 7 6 0.000001158 -0.000022956 0.000029632 8 1 0.000012449 -0.000018226 0.000043141 9 7 0.000025481 -0.000002095 0.000000218 10 8 -0.000017336 -0.000018198 -0.000013080 11 8 0.000008767 -0.000012098 0.000015194 12 1 -0.000005985 -0.000012329 0.000011253 13 1 0.000003430 -0.000000163 -0.000002081 14 1 -0.000002979 0.000011866 0.000002264 15 1 0.000009922 0.000010501 -0.000003369 16 6 0.000016492 0.000055028 -0.000039377 17 1 0.000031717 0.000011504 0.000002997 18 1 0.000019056 -0.000010260 0.000005162 19 1 0.000012609 -0.000014714 0.000003387 20 6 0.000095937 -0.000057199 0.000034383 21 1 -0.000005518 0.000026278 -0.000004440 22 1 -0.000011907 0.000004215 0.000003149 23 1 0.000004159 0.000078237 -0.000093869 24 1 0.000025622 -0.000006240 -0.000022399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133409 RMS 0.000033000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309893 RMS 0.000049975 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 Update second derivatives using D2CorX and points 10 11 12 13 14 15 17 18 19 20 21 22 23 24 25 16 26 ITU= 0 -1 -1 -1 1 1 -1 -1 -1 -1 0 1 1 1 1 1 1 1 0 -1 ITU= 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00026 0.00126 0.00227 0.00268 0.00445 Eigenvalues --- 0.01242 0.01473 0.01907 0.02092 0.02145 Eigenvalues --- 0.02160 0.02272 0.03166 0.03566 0.04841 Eigenvalues --- 0.05217 0.05236 0.05359 0.05543 0.05624 Eigenvalues --- 0.05720 0.07184 0.07898 0.12753 0.15008 Eigenvalues --- 0.15681 0.15924 0.15976 0.15991 0.16010 Eigenvalues --- 0.16012 0.16031 0.16116 0.16776 0.16978 Eigenvalues --- 0.18177 0.20014 0.21217 0.21938 0.23009 Eigenvalues --- 0.23532 0.27924 0.28379 0.30048 0.31987 Eigenvalues --- 0.33890 0.34036 0.34057 0.34071 0.34134 Eigenvalues --- 0.34204 0.34266 0.34710 0.35032 0.35148 Eigenvalues --- 0.35252 0.35419 0.38414 0.41987 0.42208 Eigenvalues --- 0.44867 0.46463 0.47485 0.47792 0.79479 Eigenvalues --- 1.05479 RFO step: Lambda=-3.08046145D-04 EMin=-2.59277625D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.11503118 RMS(Int)= 0.00346179 Iteration 2 RMS(Cart)= 0.00562972 RMS(Int)= 0.00001985 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00001920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87759 0.00004 0.00000 -0.00045 -0.00045 2.87713 R2 2.91129 -0.00005 0.00000 -0.00325 -0.00325 2.90804 R3 2.91570 0.00002 0.00000 0.00257 0.00257 2.91827 R4 2.07326 0.00003 0.00000 0.00043 0.00043 2.07369 R5 2.68326 0.00000 0.00000 0.00125 0.00126 2.68452 R6 2.60604 0.00004 0.00000 -0.00060 -0.00060 2.60544 R7 2.67557 -0.00003 0.00000 -0.00110 -0.00110 2.67447 R8 2.05698 0.00001 0.00000 0.00006 0.00006 2.05704 R9 2.58474 -0.00002 0.00000 -0.00021 -0.00022 2.58453 R10 2.05066 0.00000 0.00000 -0.00005 -0.00005 2.05061 R11 2.78184 0.00000 0.00000 -0.00104 -0.00104 2.78080 R12 2.05090 0.00000 0.00000 0.00011 0.00011 2.05101 R13 2.78210 0.00003 0.00000 0.00089 0.00089 2.78299 R14 2.99561 0.00000 0.00000 -0.00062 -0.00062 2.99499 R15 2.10452 0.00000 0.00000 0.00076 0.00076 2.10528 R16 2.05195 -0.00003 0.00000 -0.00017 -0.00017 2.05178 R17 2.29063 -0.00001 0.00000 0.00151 0.00151 2.29214 R18 2.29109 -0.00002 0.00000 -0.00092 -0.00092 2.29017 R19 2.07162 -0.00003 0.00000 -0.00115 -0.00115 2.07046 R20 2.06712 -0.00001 0.00000 -0.00031 -0.00031 2.06681 R21 2.06875 0.00002 0.00000 0.00009 0.00009 2.06885 R22 2.06955 0.00002 0.00000 0.00069 0.00069 2.07024 R23 2.06736 0.00000 0.00000 0.00015 0.00015 2.06751 R24 2.07263 -0.00002 0.00000 0.00006 0.00006 2.07270 A1 1.95361 -0.00002 0.00000 0.01688 0.01690 1.97051 A2 1.92590 0.00010 0.00000 -0.00741 -0.00750 1.91840 A3 1.86445 -0.00004 0.00000 -0.00315 -0.00318 1.86127 A4 1.94956 0.00000 0.00000 0.00358 0.00357 1.95314 A5 1.88257 0.00001 0.00000 -0.00527 -0.00525 1.87731 A6 1.88383 -0.00006 0.00000 -0.00574 -0.00577 1.87806 A7 2.11479 -0.00029 0.00000 -0.00712 -0.00716 2.10763 A8 2.13396 0.00031 0.00000 0.00823 0.00818 2.14214 A9 2.03413 -0.00002 0.00000 -0.00075 -0.00077 2.03336 A10 2.17199 0.00004 0.00000 0.00081 0.00081 2.17280 A11 2.05544 -0.00002 0.00000 -0.00068 -0.00068 2.05476 A12 2.05518 -0.00002 0.00000 -0.00002 -0.00003 2.05515 A13 2.08859 -0.00001 0.00000 -0.00023 -0.00024 2.08835 A14 2.08666 0.00000 0.00000 0.00024 0.00024 2.08690 A15 2.10717 0.00001 0.00000 0.00002 0.00003 2.10719 A16 2.07641 -0.00001 0.00000 -0.00031 -0.00031 2.07610 A17 2.14218 0.00000 0.00000 0.00071 0.00071 2.14289 A18 2.06371 0.00001 0.00000 -0.00045 -0.00045 2.06326 A19 2.06055 0.00002 0.00000 0.00051 0.00051 2.06106 A20 1.97670 -0.00004 0.00000 0.00073 0.00073 1.97743 A21 1.83420 0.00000 0.00000 -0.00101 -0.00102 1.83318 A22 1.97512 0.00001 0.00000 0.00225 0.00225 1.97736 A23 1.83389 0.00000 0.00000 -0.00439 -0.00439 1.82950 A24 1.73898 0.00001 0.00000 0.00097 0.00098 1.73995 A25 2.11970 -0.00003 0.00000 -0.00039 -0.00038 2.11932 A26 2.12525 0.00005 0.00000 0.00198 0.00197 2.12723 A27 2.03747 -0.00002 0.00000 -0.00150 -0.00150 2.03597 A28 2.01367 0.00002 0.00000 -0.00156 -0.00156 2.01211 A29 2.01496 0.00001 0.00000 0.00090 0.00090 2.01587 A30 2.25353 -0.00003 0.00000 0.00063 0.00063 2.25416 A31 1.95340 -0.00002 0.00000 0.00641 0.00641 1.95981 A32 1.90993 0.00001 0.00000 -0.00249 -0.00249 1.90744 A33 1.95237 0.00000 0.00000 -0.00104 -0.00105 1.95133 A34 1.87031 0.00001 0.00000 -0.00373 -0.00372 1.86659 A35 1.89080 0.00001 0.00000 0.00145 0.00144 1.89224 A36 1.88396 -0.00001 0.00000 -0.00094 -0.00094 1.88302 A37 1.95440 0.00001 0.00000 0.00052 0.00052 1.95492 A38 1.91483 -0.00003 0.00000 0.00091 0.00091 1.91574 A39 1.94083 0.00016 0.00000 0.00018 0.00018 1.94101 A40 1.88390 -0.00001 0.00000 -0.00080 -0.00080 1.88310 A41 1.88864 -0.00006 0.00000 -0.00308 -0.00308 1.88556 A42 1.87876 -0.00008 0.00000 0.00227 0.00227 1.88103 D1 2.17253 0.00001 0.00000 0.17485 0.17486 2.34739 D2 -0.94142 0.00003 0.00000 0.15863 0.15864 -0.78278 D3 -1.92789 0.00008 0.00000 0.18636 0.18635 -1.74155 D4 1.24134 0.00010 0.00000 0.17014 0.17013 1.41147 D5 0.11557 0.00003 0.00000 0.17380 0.17381 0.28937 D6 -2.99838 0.00005 0.00000 0.15758 0.15758 -2.84080 D7 1.14267 0.00006 0.00000 0.01862 0.01866 1.16134 D8 -3.06994 0.00007 0.00000 0.01635 0.01638 -3.05356 D9 -0.98300 0.00006 0.00000 0.01287 0.01291 -0.97009 D10 -1.02695 -0.00007 0.00000 0.01289 0.01286 -1.01408 D11 1.04362 -0.00006 0.00000 0.01061 0.01058 1.05420 D12 3.13056 -0.00006 0.00000 0.00714 0.00711 3.13767 D13 -3.09439 0.00001 0.00000 0.02114 0.02114 -3.07326 D14 -1.02383 0.00001 0.00000 0.01886 0.01886 -1.00497 D15 1.06311 0.00001 0.00000 0.01539 0.01538 1.07850 D16 0.99697 -0.00001 0.00000 -0.00168 -0.00165 0.99531 D17 3.08840 -0.00004 0.00000 -0.00173 -0.00171 3.08669 D18 -1.11838 -0.00005 0.00000 0.00178 0.00181 -1.11657 D19 -3.10115 0.00004 0.00000 0.01740 0.01739 -3.08376 D20 -1.00972 0.00002 0.00000 0.01735 0.01733 -0.99239 D21 1.06669 0.00000 0.00000 0.02087 0.02085 1.08754 D22 -1.03445 0.00001 0.00000 0.00943 0.00942 -1.02503 D23 1.05698 -0.00001 0.00000 0.00938 0.00937 1.06634 D24 3.13338 -0.00002 0.00000 0.01290 0.01289 -3.13692 D25 -3.12268 -0.00001 0.00000 -0.00777 -0.00770 -3.13038 D26 -0.01881 0.00001 0.00000 -0.00432 -0.00426 -0.02307 D27 -0.00722 -0.00002 0.00000 0.00770 0.00770 0.00048 D28 3.09665 0.00000 0.00000 0.01115 0.01113 3.10778 D29 -3.06792 -0.00002 0.00000 0.01202 0.01208 -3.05584 D30 0.03035 0.00000 0.00000 0.01470 0.01476 0.04511 D31 0.10012 0.00000 0.00000 -0.00339 -0.00339 0.09672 D32 -3.08480 0.00002 0.00000 -0.00071 -0.00072 -3.08552 D33 0.00561 0.00002 0.00000 -0.00659 -0.00657 -0.00097 D34 3.10532 0.00002 0.00000 -0.00580 -0.00580 3.09952 D35 -3.09827 0.00000 0.00000 -0.01002 -0.01000 -3.10826 D36 0.00145 0.00000 0.00000 -0.00923 -0.00922 -0.00777 D37 -0.09435 0.00000 0.00000 0.00088 0.00087 -0.09347 D38 3.09338 -0.00001 0.00000 0.00216 0.00215 3.09553 D39 3.08963 0.00000 0.00000 0.00008 0.00009 3.08971 D40 -0.00583 -0.00001 0.00000 0.00135 0.00136 -0.00447 D41 0.18059 -0.00001 0.00000 0.00308 0.00307 0.18366 D42 2.54703 -0.00001 0.00000 0.00819 0.00819 2.55522 D43 -1.85585 -0.00002 0.00000 0.00909 0.00909 -1.84676 D44 -3.00506 0.00000 0.00000 0.00189 0.00189 -3.00317 D45 -0.63861 -0.00001 0.00000 0.00700 0.00700 -0.63161 D46 1.24170 -0.00001 0.00000 0.00790 0.00790 1.24960 D47 -0.18715 0.00001 0.00000 -0.00178 -0.00177 -0.18892 D48 2.99568 -0.00001 0.00000 -0.00441 -0.00439 2.99129 D49 -2.55426 0.00003 0.00000 -0.00625 -0.00625 -2.56051 D50 0.62858 0.00001 0.00000 -0.00888 -0.00887 0.61970 D51 1.84945 0.00002 0.00000 -0.00598 -0.00598 1.84347 D52 -1.25090 0.00000 0.00000 -0.00861 -0.00860 -1.25950 D53 0.38098 -0.00001 0.00000 0.01398 0.01397 0.39495 D54 -2.80471 0.00000 0.00000 0.01349 0.01348 -2.79123 D55 2.78605 0.00000 0.00000 0.01808 0.01809 2.80413 D56 -0.39965 0.00000 0.00000 0.01759 0.01760 -0.38205 D57 -1.55853 0.00000 0.00000 0.01436 0.01437 -1.54416 D58 1.53896 0.00001 0.00000 0.01388 0.01388 1.55284 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.442783 0.001800 NO RMS Displacement 0.115621 0.001200 NO Predicted change in Energy=-7.739270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015617 -0.040054 -0.060680 2 6 0 -0.012048 -0.066848 1.461346 3 6 0 1.169920 0.167635 2.213700 4 6 0 1.237186 0.148650 3.627241 5 6 0 0.108089 -0.108283 4.355012 6 6 0 -1.177618 -0.241902 3.651790 7 6 0 -1.158282 -0.327837 2.181732 8 1 0 -2.098487 -0.569807 1.695593 9 7 0 -2.156074 -1.289360 4.328026 10 8 0 -1.944976 -1.512962 5.501346 11 8 0 -3.037447 -1.716355 3.614181 12 1 0 -1.728365 0.700439 3.874980 13 1 0 0.110010 -0.176338 5.438224 14 1 0 2.192038 0.300191 4.119998 15 1 0 2.093186 0.343821 1.664650 16 6 0 -0.741050 -1.220787 -0.694271 17 1 0 -1.818852 -1.174365 -0.502906 18 1 0 -0.608514 -1.194184 -1.779596 19 1 0 -0.366852 -2.184238 -0.333305 20 6 0 -0.506624 1.320156 -0.572443 21 1 0 0.068851 2.159673 -0.167214 22 1 0 -0.433334 1.357850 -1.663415 23 1 0 -1.559287 1.468207 -0.302249 24 1 0 1.068733 -0.124164 -0.357411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522513 0.000000 3 C 2.558975 1.420587 0.000000 4 C 3.889550 2.509607 1.415268 0.000000 5 C 4.417187 2.896455 2.406000 1.367672 0.000000 6 C 3.904739 2.487417 2.783300 2.446306 1.471535 7 C 2.547405 1.378740 2.380555 2.838099 2.524885 8 H 2.799030 2.158950 3.390390 3.920989 3.486329 9 N 5.053489 3.782756 4.201839 3.751425 2.553841 10 O 6.078611 4.706278 4.830694 4.049614 2.739028 11 O 5.063180 4.063079 4.817956 4.663786 3.609587 12 H 4.367977 3.059429 3.382867 3.026605 2.063255 13 H 5.501402 3.980257 3.411640 2.157731 1.085350 14 H 4.725531 3.472916 2.167088 1.085134 2.136569 15 H 2.727712 2.154528 1.088538 2.150021 3.373879 16 C 1.538868 2.551412 3.746441 4.946134 5.239653 17 H 2.201705 2.889536 4.256016 5.305455 5.333761 18 H 2.162460 3.482867 4.578624 5.868876 6.271054 19 H 2.195025 2.798213 3.792124 4.868391 5.149318 20 C 1.544283 2.510913 3.449884 4.695812 5.167023 21 H 2.202949 2.759738 3.293831 4.450519 5.059219 22 H 2.173581 3.459968 4.361084 5.678367 6.218051 23 H 2.193976 2.803677 3.933199 5.000238 5.191872 24 H 1.097349 2.116423 2.589593 3.997531 4.809368 6 7 8 9 10 6 C 0.000000 7 C 1.472695 0.000000 8 H 2.186831 1.085755 0.000000 9 N 1.584879 2.554739 2.729611 0.000000 10 O 2.371769 3.611543 3.923883 1.212946 0.000000 11 O 2.373687 2.740648 2.424293 1.211907 2.190035 12 H 1.114066 2.061416 2.549557 2.085063 2.755200 13 H 2.203096 3.498036 4.363435 2.757988 2.452247 14 H 3.444947 3.921217 5.004322 4.634223 4.723402 15 H 3.871686 3.360141 4.290197 5.274188 5.871510 16 C 4.476277 3.040203 2.824511 5.218282 6.318265 17 H 4.306062 2.891409 2.297191 4.844053 6.015114 18 H 5.543526 4.092056 3.832337 6.301353 7.409444 19 H 4.506772 3.224593 3.117912 5.072488 6.081467 20 C 4.553505 3.275061 3.354098 5.791793 6.854657 21 H 4.680389 3.634710 3.951894 6.087143 7.048143 22 H 5.600408 4.260546 4.215629 6.772956 7.865140 23 H 4.324878 3.091398 2.904412 5.422156 6.535888 24 H 4.597134 3.383537 3.800619 5.806064 6.733218 11 12 13 14 15 11 O 0.000000 12 H 2.760906 0.000000 13 H 3.950351 2.567507 0.000000 14 H 5.627594 3.948390 2.509908 0.000000 15 H 5.862456 4.429107 4.294579 2.457725 0.000000 16 C 4.907319 5.054103 6.278748 5.838970 4.005671 17 H 4.327717 4.763294 6.325630 6.295459 4.723053 18 H 5.938452 6.067775 7.324563 6.699363 4.639771 19 H 4.788908 5.280601 6.129405 5.705455 4.053972 20 C 5.757889 4.653630 6.224778 5.508367 3.566066 21 H 6.242726 4.658185 6.072856 5.132815 3.278869 22 H 6.639666 5.725655 7.285756 6.438873 4.299718 23 H 5.259735 4.250564 6.200331 5.915485 4.298080 24 H 5.930373 5.139733 5.874628 4.635632 2.314572 16 17 18 19 20 16 C 0.000000 17 H 1.095642 0.000000 18 H 1.093711 1.759331 0.000000 19 H 1.094787 1.776771 1.769284 0.000000 20 C 2.554641 2.819470 2.790969 3.515324 0.000000 21 H 3.515856 3.846027 3.782454 4.368866 1.095523 22 H 2.771876 3.111037 2.560676 3.784178 1.094081 23 H 2.837936 2.662860 3.189804 3.842294 1.096823 24 H 2.142749 3.076075 2.445549 2.511053 2.148034 21 22 23 24 21 H 0.000000 22 H 1.770234 0.000000 23 H 1.774032 1.769950 0.000000 24 H 2.500371 2.481576 3.073300 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 -2.563431 -0.127090 -0.233087 2 6 0 -1.139455 0.396796 -0.107074 3 6 0 -0.840960 1.760340 -0.371115 4 6 0 0.453250 2.327467 -0.291282 5 6 0 1.515622 1.541961 0.062090 6 6 0 1.268059 0.149113 0.467185 7 6 0 -0.077988 -0.407447 0.249863 8 1 0 -0.197930 -1.472912 0.420930 9 7 0 2.431365 -0.842006 0.047373 10 8 0 3.511327 -0.323008 -0.141205 11 8 0 2.128542 -2.014785 0.007290 12 1 0 1.404696 0.141090 1.572811 13 1 0 2.534721 1.913569 0.098547 14 1 0 0.597072 3.371822 -0.548486 15 1 0 -1.658778 2.406078 -0.685936 16 6 0 -2.644731 -1.464425 -0.990082 17 1 0 -2.167642 -2.283032 -0.439899 18 1 0 -3.694529 -1.740078 -1.124783 19 1 0 -2.184308 -1.399284 -1.981206 20 6 0 -3.217198 -0.214746 1.163235 21 1 0 -3.212127 0.751069 1.680291 22 1 0 -4.257817 -0.537935 1.064880 23 1 0 -2.699068 -0.942999 1.799012 24 1 0 -3.121807 0.617177 -0.814858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5555908 0.5985943 0.4744855 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 690.5820543820 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= 5.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999578 0.028715 0.002987 -0.003317 Ang= 3.33 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) = -554.975236682 A.U. after 14 cycles NFock= 14 Conv=0.77D-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 0.000752328 0.000201048 -0.000503466 2 6 -0.000579638 0.000135090 -0.000006171 3 6 -0.000021294 0.000423166 -0.000313217 4 6 0.000291664 0.000030498 -0.000100081 5 6 -0.000276417 -0.000161485 0.000356804 6 6 -0.000363113 0.000329215 -0.000469986 7 6 -0.000036621 -0.000616589 0.000107040 8 1 0.000163978 0.000013780 -0.000092171 9 7 0.000920683 0.000394776 0.000958086 10 8 -0.000281423 -0.000027290 -0.000846204 11 8 -0.000404355 -0.000265498 -0.000127858 12 1 0.000017742 -0.000175387 0.000252657 13 1 0.000046734 -0.000012320 -0.000022899 14 1 0.000007231 0.000075264 0.000007789 15 1 0.000108915 -0.000309740 -0.000014356 16 6 -0.000075111 0.000225607 0.000334589 17 1 -0.000322658 0.000241925 0.000104348 18 1 0.000074355 -0.000055683 -0.000025969 19 1 -0.000028676 -0.000084797 0.000007611 20 6 -0.000432207 0.000210904 0.000138906 21 1 0.000062301 -0.000115177 0.000045639 22 1 0.000072403 -0.000127867 0.000041290 23 1 0.000027690 -0.000263623 -0.000027493 24 1 0.000275487 -0.000065816 0.000195111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958086 RMS 0.000305696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862943 RMS 0.000172778 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 18 19 24 25 26 27 DE= -5.57D-05 DEPred=-7.74D-05 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 8.4090D-02 1.2782D+00 Trust test= 7.20D-01 RLast= 4.26D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 -1 1 1 -1 -1 -1 -1 0 1 1 1 1 1 1 1 0 ITU= -1 0 -1 1 -1 1 0 Eigenvalues --- -0.02028 0.00008 0.00211 0.00246 0.00370 Eigenvalues --- 0.00557 0.01406 0.01769 0.02090 0.02138 Eigenvalues --- 0.02152 0.02268 0.02429 0.03481 0.04793 Eigenvalues --- 0.05161 0.05224 0.05362 0.05531 0.05635 Eigenvalues --- 0.05753 0.07146 0.07906 0.12804 0.13833 Eigenvalues --- 0.15049 0.15926 0.15968 0.15990 0.16010 Eigenvalues --- 0.16010 0.16028 0.16131 0.16773 0.16932 Eigenvalues --- 0.18166 0.19938 0.21232 0.21927 0.23024 Eigenvalues --- 0.23414 0.27896 0.28107 0.29790 0.32135 Eigenvalues --- 0.33783 0.33901 0.34037 0.34059 0.34097 Eigenvalues --- 0.34201 0.34259 0.34741 0.35032 0.35148 Eigenvalues --- 0.35253 0.35426 0.38279 0.41690 0.42205 Eigenvalues --- 0.44900 0.46346 0.47450 0.47839 0.77557 Eigenvalues --- 1.04725 Eigenvalue 2 is 8.09D-05 Eigenvector: D3 D5 D4 D1 D6 1 -0.42904 -0.39274 -0.39172 -0.38045 -0.35542 D2 D55 D56 D57 D58 1 -0.34313 -0.11903 -0.11715 -0.09901 -0.09713 Use linear search instead of GDIIS. RFO step: Lambda=-2.03543324D-02 EMin=-2.02830601D-02 I= 1 Eig= -2.03D-02 Dot1= -2.53D-04 I= 1 Stepn= -2.10D-01 RXN= 2.10D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.53D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= -2.04D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03796537 RMS(Int)= 0.00069689 Iteration 2 RMS(Cart)= 0.00101889 RMS(Int)= 0.00018005 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00018004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87713 -0.00030 0.00000 -0.00551 -0.00551 2.87162 R2 2.90804 -0.00024 0.00000 -0.00590 -0.00590 2.90214 R3 2.91827 -0.00024 0.00000 -0.00511 -0.00511 2.91317 R4 2.07369 0.00022 0.00000 0.00329 0.00329 2.07698 R5 2.68452 -0.00006 0.00000 -0.00359 -0.00359 2.68093 R6 2.60544 -0.00003 0.00000 0.00078 0.00077 2.60621 R7 2.67447 0.00007 0.00000 0.00368 0.00369 2.67816 R8 2.05704 0.00005 0.00000 0.00078 0.00078 2.05782 R9 2.58453 0.00037 0.00000 0.00674 0.00674 2.59127 R10 2.05061 0.00002 0.00000 0.00053 0.00053 2.05114 R11 2.78080 0.00015 0.00000 0.00581 0.00580 2.78660 R12 2.05101 -0.00002 0.00000 -0.00069 -0.00069 2.05033 R13 2.78299 -0.00004 0.00000 -0.00289 -0.00289 2.78010 R14 2.99499 -0.00023 0.00000 -0.00632 -0.00632 2.98866 R15 2.10528 -0.00010 0.00000 -0.00434 -0.00434 2.10094 R16 2.05178 -0.00010 0.00000 -0.00229 -0.00229 2.04949 R17 2.29214 -0.00086 0.00000 -0.01216 -0.01216 2.27998 R18 2.29017 0.00046 0.00000 0.00958 0.00958 2.29975 R19 2.07046 0.00035 0.00000 0.00824 0.00824 2.07871 R20 2.06681 0.00003 0.00000 0.00085 0.00085 2.06767 R21 2.06885 0.00007 0.00000 0.00075 0.00075 2.06960 R22 2.07024 -0.00004 0.00000 -0.00145 -0.00145 2.06879 R23 2.06751 -0.00004 0.00000 -0.00073 -0.00073 2.06679 R24 2.07270 -0.00007 0.00000 -0.00068 -0.00068 2.07202 A1 1.97051 -0.00027 0.00000 -0.01983 -0.02084 1.94967 A2 1.91840 0.00024 0.00000 -0.01975 -0.02077 1.89763 A3 1.86127 -0.00009 0.00000 0.00527 0.00568 1.86696 A4 1.95314 -0.00032 0.00000 -0.02550 -0.02637 1.92676 A5 1.87731 0.00034 0.00000 0.03399 0.03428 1.91159 A6 1.87806 0.00013 0.00000 0.03167 0.03195 1.91001 A7 2.10763 -0.00035 0.00000 0.00367 0.00361 2.11124 A8 2.14214 0.00013 0.00000 -0.01199 -0.01204 2.13011 A9 2.03336 0.00023 0.00000 0.00816 0.00814 2.04150 A10 2.17280 -0.00009 0.00000 -0.00433 -0.00445 2.16834 A11 2.05476 0.00006 0.00000 0.00328 0.00310 2.05786 A12 2.05515 0.00003 0.00000 0.00009 -0.00008 2.05507 A13 2.08835 -0.00006 0.00000 -0.00165 -0.00163 2.08673 A14 2.08690 0.00002 0.00000 0.00037 0.00034 2.08723 A15 2.10719 0.00003 0.00000 0.00090 0.00087 2.10806 A16 2.07610 -0.00002 0.00000 0.00123 0.00124 2.07734 A17 2.14289 -0.00004 0.00000 -0.00415 -0.00418 2.13871 A18 2.06326 0.00005 0.00000 0.00332 0.00330 2.06655 A19 2.06106 0.00001 0.00000 -0.00134 -0.00142 2.05963 A20 1.97743 -0.00012 0.00000 -0.00936 -0.00940 1.96803 A21 1.83318 -0.00003 0.00000 -0.00226 -0.00241 1.83077 A22 1.97736 0.00004 0.00000 -0.00386 -0.00395 1.97341 A23 1.82950 0.00017 0.00000 0.02749 0.02750 1.85700 A24 1.73995 -0.00005 0.00000 -0.00690 -0.00691 1.73305 A25 2.11932 -0.00007 0.00000 -0.00322 -0.00320 2.11613 A26 2.12723 -0.00012 0.00000 -0.00939 -0.00940 2.11783 A27 2.03597 0.00020 0.00000 0.01250 0.01248 2.04844 A28 2.01211 0.00019 0.00000 0.01160 0.01160 2.02371 A29 2.01587 0.00012 0.00000 -0.00229 -0.00229 2.01358 A30 2.25416 -0.00031 0.00000 -0.00919 -0.00919 2.24497 A31 1.95981 -0.00034 0.00000 -0.01449 -0.01449 1.94532 A32 1.90744 0.00005 0.00000 0.00139 0.00135 1.90879 A33 1.95133 0.00015 0.00000 0.00885 0.00886 1.96018 A34 1.86659 0.00011 0.00000 -0.00081 -0.00084 1.86574 A35 1.89224 0.00010 0.00000 0.00573 0.00577 1.89801 A36 1.88302 -0.00006 0.00000 -0.00062 -0.00064 1.88237 A37 1.95492 -0.00009 0.00000 -0.00186 -0.00189 1.95303 A38 1.91574 -0.00015 0.00000 -0.00346 -0.00351 1.91223 A39 1.94101 -0.00025 0.00000 -0.02545 -0.02554 1.91547 A40 1.88310 0.00013 0.00000 0.00764 0.00765 1.89075 A41 1.88556 0.00023 0.00000 0.01429 0.01423 1.89978 A42 1.88103 0.00016 0.00000 0.01048 0.01037 1.89141 D1 2.34739 0.00030 0.00000 0.04428 0.04416 2.39154 D2 -0.78278 0.00040 0.00000 0.06167 0.06151 -0.72127 D3 -1.74155 -0.00014 0.00000 -0.01965 -0.01950 -1.76104 D4 1.41147 -0.00003 0.00000 -0.00227 -0.00214 1.40933 D5 0.28937 0.00009 0.00000 0.01052 0.01054 0.29992 D6 -2.84080 0.00019 0.00000 0.02791 0.02790 -2.81290 D7 1.16134 0.00002 0.00000 -0.00528 -0.00508 1.15625 D8 -3.05356 -0.00002 0.00000 -0.01437 -0.01415 -3.06772 D9 -0.97009 0.00003 0.00000 -0.00868 -0.00846 -0.97855 D10 -1.01408 0.00017 0.00000 0.05678 0.05657 -0.95752 D11 1.05420 0.00012 0.00000 0.04769 0.04750 1.10170 D12 3.13767 0.00017 0.00000 0.05338 0.05320 -3.09232 D13 -3.07326 -0.00002 0.00000 0.01153 0.01149 -3.06177 D14 -1.00497 -0.00006 0.00000 0.00244 0.00242 -1.00255 D15 1.07850 -0.00002 0.00000 0.00812 0.00812 1.08662 D16 0.99531 0.00015 0.00000 0.01499 0.01479 1.01010 D17 3.08669 0.00016 0.00000 0.02107 0.02082 3.10751 D18 -1.11657 0.00010 0.00000 0.01589 0.01568 -1.10089 D19 -3.08376 -0.00025 0.00000 -0.04508 -0.04487 -3.12863 D20 -0.99239 -0.00025 0.00000 -0.03900 -0.03883 -1.03122 D21 1.08754 -0.00031 0.00000 -0.04418 -0.04397 1.04357 D22 -1.02503 0.00006 0.00000 0.00156 0.00161 -1.02343 D23 1.06634 0.00007 0.00000 0.00764 0.00764 1.07398 D24 -3.13692 0.00001 0.00000 0.00246 0.00250 -3.13442 D25 -3.13038 0.00005 0.00000 -0.00417 -0.00405 -3.13442 D26 -0.02307 -0.00010 0.00000 -0.03806 -0.03799 -0.06106 D27 0.00048 -0.00005 0.00000 -0.02064 -0.02068 -0.02020 D28 3.10778 -0.00020 0.00000 -0.05453 -0.05462 3.05316 D29 -3.05584 -0.00004 0.00000 0.00007 0.00012 -3.05572 D30 0.04511 -0.00003 0.00000 -0.00309 -0.00300 0.04211 D31 0.09672 0.00007 0.00000 0.01678 0.01684 0.11356 D32 -3.08552 0.00008 0.00000 0.01363 0.01372 -3.07180 D33 -0.00097 0.00003 0.00000 0.01637 0.01634 0.01537 D34 3.09952 -0.00001 0.00000 0.00599 0.00598 3.10550 D35 -3.10826 0.00018 0.00000 0.05020 0.05018 -3.05809 D36 -0.00777 0.00014 0.00000 0.03982 0.03981 0.03204 D37 -0.09347 -0.00002 0.00000 -0.00759 -0.00762 -0.10109 D38 3.09553 -0.00006 0.00000 -0.01775 -0.01772 3.07781 D39 3.08971 0.00002 0.00000 0.00293 0.00288 3.09259 D40 -0.00447 -0.00001 0.00000 -0.00724 -0.00722 -0.01169 D41 0.18366 0.00005 0.00000 0.00455 0.00456 0.18822 D42 2.55522 -0.00002 0.00000 -0.01464 -0.01460 2.54062 D43 -1.84676 -0.00015 0.00000 -0.02785 -0.02779 -1.87454 D44 -3.00317 0.00008 0.00000 0.01404 0.01404 -2.98913 D45 -0.63161 0.00001 0.00000 -0.00515 -0.00512 -0.63673 D46 1.24960 -0.00012 0.00000 -0.01835 -0.01831 1.23129 D47 -0.18892 -0.00006 0.00000 -0.00913 -0.00909 -0.19801 D48 2.99129 -0.00007 0.00000 -0.00567 -0.00562 2.98567 D49 -2.56051 0.00007 0.00000 0.01236 0.01239 -2.54812 D50 0.61970 0.00007 0.00000 0.01582 0.01586 0.63557 D51 1.84347 0.00002 0.00000 0.00726 0.00734 1.85081 D52 -1.25950 0.00002 0.00000 0.01072 0.01081 -1.24869 D53 0.39495 -0.00005 0.00000 -0.01387 -0.01390 0.38106 D54 -2.79123 -0.00002 0.00000 -0.01143 -0.01146 -2.80269 D55 2.80413 -0.00013 0.00000 -0.03081 -0.03077 2.77336 D56 -0.38205 -0.00009 0.00000 -0.02837 -0.02833 -0.41038 D57 -1.54416 0.00006 0.00000 -0.00437 -0.00437 -1.54854 D58 1.55284 0.00009 0.00000 -0.00193 -0.00194 1.55090 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.159209 0.001800 NO RMS Displacement 0.038376 0.001200 NO Predicted change in Energy=-6.858509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046482 -0.045142 -0.064070 2 6 0 0.012193 -0.057486 1.455090 3 6 0 1.187120 0.180714 2.213694 4 6 0 1.236109 0.177228 3.630063 5 6 0 0.096579 -0.086589 4.345726 6 6 0 -1.182144 -0.233640 3.626209 7 6 0 -1.141968 -0.330882 2.158809 8 1 0 -2.065323 -0.586642 1.650644 9 7 0 -2.139519 -1.301967 4.292061 10 8 0 -1.930435 -1.546120 5.454965 11 8 0 -3.019715 -1.734269 3.571371 12 1 0 -1.751848 0.690978 3.864007 13 1 0 0.090915 -0.158716 5.428297 14 1 0 2.184324 0.335717 4.133940 15 1 0 2.123602 0.314626 1.674354 16 6 0 -0.767789 -1.202844 -0.660057 17 1 0 -1.841464 -1.090115 -0.449053 18 1 0 -0.655802 -1.202590 -1.748474 19 1 0 -0.436615 -2.178471 -0.288696 20 6 0 -0.500636 1.307893 -0.560485 21 1 0 0.071194 2.151240 -0.160155 22 1 0 -0.449713 1.345131 -1.652360 23 1 0 -1.549413 1.416321 -0.259579 24 1 0 1.099686 -0.145240 -0.361972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519598 0.000000 3 C 2.557396 1.418687 0.000000 4 C 3.887323 2.506704 1.417220 0.000000 5 C 4.410275 2.892013 2.409625 1.371241 0.000000 6 C 3.893998 2.484196 2.789319 2.452911 1.474605 7 C 2.536781 1.379149 2.385245 2.842184 2.525130 8 H 2.773660 2.152747 3.388841 3.924417 3.491037 9 N 5.033298 3.771869 4.193385 3.744478 2.545614 10 O 6.051519 4.689225 4.817358 4.040692 2.733025 11 O 5.046895 4.059891 4.817459 4.665758 3.609121 12 H 4.382426 3.078135 3.409022 3.040814 2.062364 13 H 5.493722 3.975276 3.413291 2.158234 1.084987 14 H 4.726385 3.471167 2.169283 1.085414 2.140532 15 H 2.732394 2.155132 1.088953 2.152050 3.377281 16 C 1.535744 2.528649 3.740902 4.932072 5.201059 17 H 2.191922 2.850987 4.228185 5.264674 5.268109 18 H 2.161042 3.467031 4.583521 5.866164 6.241058 19 H 2.198848 2.782229 3.803186 4.868675 5.112547 20 C 1.541581 2.487930 3.437313 4.674974 5.135382 21 H 2.198622 2.736963 3.280765 4.429391 5.031052 22 H 2.168348 3.440485 4.356772 5.666567 6.190742 23 H 2.172782 2.747874 3.890041 4.942044 5.116333 24 H 1.099092 2.119448 2.597681 4.007361 4.813739 6 7 8 9 10 6 C 0.000000 7 C 1.471167 0.000000 8 H 2.192595 1.084541 0.000000 9 N 1.581533 2.547327 2.737568 0.000000 10 O 2.372107 3.600434 3.925767 1.206512 0.000000 11 O 2.373091 2.736925 2.432510 1.216974 2.184000 12 H 1.111768 2.079387 2.574792 2.074933 2.750936 13 H 2.207672 3.498456 4.370715 2.751888 2.451827 14 H 3.451821 3.925521 5.007695 4.626297 4.713561 15 H 3.877924 3.363826 4.284850 5.257372 5.847274 16 C 4.413969 2.974279 2.720779 5.139547 6.234026 17 H 4.216161 2.804759 2.170789 4.755195 5.922270 18 H 5.486631 4.032753 3.730971 6.220881 7.323403 19 H 4.434486 3.146648 2.991262 4.965026 5.968334 20 C 4.513223 3.239051 3.305541 5.748435 6.809945 21 H 4.647049 3.606978 3.916593 6.052613 7.014739 22 H 5.558081 4.220575 4.153526 6.722999 7.814470 23 H 4.237524 3.011201 2.815489 5.334299 6.448042 24 H 4.595667 3.378434 3.776604 5.787097 6.706777 11 12 13 14 15 11 O 0.000000 12 H 2.752262 0.000000 13 H 3.950514 2.562179 0.000000 14 H 5.628796 3.961379 2.510416 0.000000 15 H 5.852380 4.467139 4.295109 2.460426 0.000000 16 C 4.822714 5.002208 6.236637 5.836485 4.014017 17 H 4.238752 4.667206 6.256583 6.264487 4.712101 18 H 5.845641 6.023857 7.290631 6.710850 4.662916 19 H 4.665816 5.216178 6.086190 5.722777 4.077231 20 C 5.716008 4.639207 6.194061 5.494704 3.587159 21 H 6.210893 4.652927 6.047073 5.118661 3.309222 22 H 6.585969 5.705592 7.258757 6.437262 4.330233 23 H 5.173412 4.191785 6.125631 5.866132 4.294749 24 H 5.913177 5.166179 5.877502 4.649838 2.325189 16 17 18 19 20 16 C 0.000000 17 H 1.100004 0.000000 18 H 1.094163 1.762651 0.000000 19 H 1.095186 1.784330 1.769558 0.000000 20 C 2.526873 2.749669 2.781712 3.497528 0.000000 21 H 3.493375 3.774666 3.781462 4.361283 1.094755 22 H 2.752819 3.052105 2.557850 3.778296 1.093696 23 H 2.762489 2.530497 3.142299 3.763203 1.096464 24 H 2.166758 3.090426 2.474290 2.549435 2.170722 21 22 23 24 21 H 0.000000 22 H 1.774213 0.000000 23 H 1.782234 1.776020 0.000000 24 H 2.524351 2.507378 3.076798 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 -2.561185 -0.118923 -0.257972 2 6 0 -1.144394 0.411339 -0.114078 3 6 0 -0.843827 1.772149 -0.379649 4 6 0 0.451595 2.337521 -0.275964 5 6 0 1.509398 1.543302 0.085383 6 6 0 1.252425 0.146757 0.482984 7 6 0 -0.090998 -0.403410 0.244520 8 1 0 -0.228837 -1.467736 0.400850 9 7 0 2.411347 -0.836848 0.046330 10 8 0 3.485910 -0.328292 -0.159482 11 8 0 2.108491 -2.014900 0.007641 12 1 0 1.407686 0.129809 1.583727 13 1 0 2.529316 1.911430 0.123408 14 1 0 0.602440 3.381967 -0.529935 15 1 0 -1.647437 2.409644 -0.745201 16 6 0 -2.587583 -1.487073 -0.955094 17 1 0 -2.108856 -2.262149 -0.338584 18 1 0 -3.625905 -1.797262 -1.106295 19 1 0 -2.098009 -1.464162 -1.934494 20 6 0 -3.197449 -0.217312 1.142728 21 1 0 -3.203280 0.748921 1.657361 22 1 0 -4.230431 -0.565031 1.052119 23 1 0 -2.641810 -0.939904 1.752121 24 1 0 -3.117404 0.611838 -0.861801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5512649 0.6089747 0.4793131 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 692.5170074888 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= 5.85D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001025 0.000809 -0.000832 Ang= 0.18 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) = -554.974564257 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002660465 -0.000411921 0.003015956 2 6 -0.000158946 -0.001362103 0.000361143 3 6 0.000580347 -0.001845357 0.002787535 4 6 -0.002392344 -0.000367169 0.000307697 5 6 0.002637971 0.001112515 -0.002739602 6 6 0.002031322 -0.001525589 0.002644909 7 6 0.001627476 0.002762610 0.000516011 8 1 -0.000676305 -0.000348269 0.001131318 9 7 -0.007123370 -0.003325417 -0.009097612 10 8 0.002585821 -0.000324785 0.007538240 11 8 0.003435704 0.002354457 0.001538451 12 1 -0.000263935 0.001069482 -0.001230371 13 1 -0.000374890 0.000259862 0.000201994 14 1 -0.000223906 -0.000224690 0.000025823 15 1 -0.000483446 0.001391332 -0.000015850 16 6 -0.000196683 -0.001466570 -0.002514322 17 1 0.002514985 -0.001011383 -0.001132226 18 1 -0.000260664 -0.000338804 0.000132152 19 1 -0.000274540 0.000143740 0.000050893 20 6 0.002672909 -0.000350890 -0.000935500 21 1 -0.000676139 0.000980932 -0.000322803 22 1 -0.000513272 0.000941997 -0.000167586 23 1 0.000104407 0.001848223 -0.000855347 24 1 -0.001912036 0.000037795 -0.001240905 ------------------------------------------------------------------- Cartesian Forces: Max 0.009097612 RMS 0.002199001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007778529 RMS 0.001406007 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 19 24 25 26 28 27 ITU= 0 1 0 -1 -1 -1 1 1 -1 -1 -1 -1 0 1 1 1 1 1 1 1 ITU= 0 -1 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85818. Iteration 1 RMS(Cart)= 0.03305183 RMS(Int)= 0.00049101 Iteration 2 RMS(Cart)= 0.00069351 RMS(Int)= 0.00002196 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87162 0.00395 0.00473 0.00000 0.00473 2.87635 R2 2.90214 0.00242 0.00507 0.00000 0.00507 2.90720 R3 2.91317 0.00317 0.00438 0.00000 0.00438 2.91755 R4 2.07698 -0.00150 -0.00283 0.00000 -0.00283 2.07416 R5 2.68093 0.00124 0.00308 0.00000 0.00308 2.68401 R6 2.60621 0.00017 -0.00066 0.00000 -0.00066 2.60555 R7 2.67816 -0.00124 -0.00317 0.00000 -0.00317 2.67499 R8 2.05782 -0.00024 -0.00067 0.00000 -0.00067 2.05715 R9 2.59127 -0.00355 -0.00579 0.00000 -0.00579 2.58548 R10 2.05114 -0.00022 -0.00045 0.00000 -0.00045 2.05068 R11 2.78660 -0.00111 -0.00498 0.00000 -0.00498 2.78162 R12 2.05033 0.00019 0.00059 0.00000 0.00059 2.05092 R13 2.78010 0.00035 0.00248 0.00000 0.00248 2.78258 R14 2.98866 0.00153 0.00543 0.00000 0.00543 2.99409 R15 2.10094 0.00076 0.00373 0.00000 0.00373 2.10466 R16 2.04949 0.00013 0.00197 0.00000 0.00197 2.05145 R17 2.27998 0.00778 0.01043 0.00000 0.01043 2.29041 R18 2.29975 -0.00423 -0.00822 0.00000 -0.00822 2.29153 R19 2.07871 -0.00278 -0.00707 0.00000 -0.00707 2.07163 R20 2.06767 -0.00016 -0.00073 0.00000 -0.00073 2.06694 R21 2.06960 -0.00019 -0.00065 0.00000 -0.00065 2.06895 R22 2.06879 0.00028 0.00125 0.00000 0.00125 2.07003 R23 2.06679 0.00018 0.00062 0.00000 0.00062 2.06741 R24 2.07202 -0.00015 0.00058 0.00000 0.00058 2.07260 A1 1.94967 0.00170 0.01788 0.00000 0.01801 1.96768 A2 1.89763 0.00004 0.01782 0.00000 0.01795 1.91558 A3 1.86696 -0.00028 -0.00488 0.00000 -0.00493 1.86203 A4 1.92676 0.00134 0.02263 0.00000 0.02274 1.94950 A5 1.91159 -0.00179 -0.02942 0.00000 -0.02945 1.88214 A6 1.91001 -0.00110 -0.02742 0.00000 -0.02746 1.88255 A7 2.11124 -0.00178 -0.00310 0.00000 -0.00310 2.10815 A8 2.13011 0.00420 0.01033 0.00000 0.01034 2.14044 A9 2.04150 -0.00241 -0.00698 0.00000 -0.00698 2.03452 A10 2.16834 0.00129 0.00382 0.00000 0.00384 2.17218 A11 2.05786 -0.00074 -0.00266 0.00000 -0.00264 2.05522 A12 2.05507 -0.00050 0.00007 0.00000 0.00009 2.05516 A13 2.08673 0.00036 0.00140 0.00000 0.00139 2.08812 A14 2.08723 -0.00003 -0.00029 0.00000 -0.00028 2.08695 A15 2.10806 -0.00033 -0.00074 0.00000 -0.00074 2.10732 A16 2.07734 0.00014 -0.00106 0.00000 -0.00106 2.07628 A17 2.13871 0.00026 0.00359 0.00000 0.00359 2.14230 A18 2.06655 -0.00040 -0.00283 0.00000 -0.00283 2.06373 A19 2.05963 0.00014 0.00122 0.00000 0.00123 2.06086 A20 1.96803 0.00034 0.00807 0.00000 0.00807 1.97610 A21 1.83077 0.00016 0.00207 0.00000 0.00208 1.83286 A22 1.97341 -0.00021 0.00339 0.00000 0.00341 1.97681 A23 1.85700 -0.00095 -0.02360 0.00000 -0.02360 1.83340 A24 1.73305 0.00049 0.00593 0.00000 0.00593 1.73897 A25 2.11613 0.00056 0.00274 0.00000 0.00274 2.11887 A26 2.11783 0.00109 0.00806 0.00000 0.00807 2.12589 A27 2.04844 -0.00164 -0.01071 0.00000 -0.01070 2.03774 A28 2.02371 -0.00164 -0.00996 0.00000 -0.00996 2.01376 A29 2.01358 -0.00073 0.00196 0.00000 0.00196 2.01554 A30 2.24497 0.00236 0.00789 0.00000 0.00789 2.25285 A31 1.94532 0.00128 0.01244 0.00000 0.01244 1.95775 A32 1.90879 0.00039 -0.00116 0.00000 -0.00116 1.90764 A33 1.96018 -0.00022 -0.00760 0.00000 -0.00760 1.95258 A34 1.86574 -0.00074 0.00072 0.00000 0.00073 1.86647 A35 1.89801 -0.00059 -0.00495 0.00000 -0.00495 1.89305 A36 1.88237 -0.00019 0.00055 0.00000 0.00055 1.88293 A37 1.95303 0.00096 0.00162 0.00000 0.00163 1.95466 A38 1.91223 0.00085 0.00301 0.00000 0.00302 1.91525 A39 1.91547 0.00246 0.02192 0.00000 0.02193 1.93740 A40 1.89075 -0.00106 -0.00656 0.00000 -0.00656 1.88419 A41 1.89978 -0.00180 -0.01221 0.00000 -0.01220 1.88758 A42 1.89141 -0.00157 -0.00890 0.00000 -0.00889 1.88252 D1 2.39154 -0.00123 -0.03789 0.00000 -0.03788 2.35366 D2 -0.72127 -0.00148 -0.05279 0.00000 -0.05277 -0.77404 D3 -1.76104 0.00158 0.01673 0.00000 0.01672 -1.74433 D4 1.40933 0.00134 0.00184 0.00000 0.00182 1.41115 D5 0.29992 0.00014 -0.00905 0.00000 -0.00905 0.29087 D6 -2.81290 -0.00010 -0.02394 0.00000 -0.02394 -2.83684 D7 1.15625 0.00091 0.00436 0.00000 0.00434 1.16059 D8 -3.06772 0.00101 0.01215 0.00000 0.01212 -3.05560 D9 -0.97855 0.00090 0.00726 0.00000 0.00723 -0.97132 D10 -0.95752 -0.00121 -0.04855 0.00000 -0.04852 -1.00604 D11 1.10170 -0.00111 -0.04076 0.00000 -0.04074 1.06096 D12 -3.09232 -0.00122 -0.04565 0.00000 -0.04563 -3.13795 D13 -3.06177 0.00046 -0.00986 0.00000 -0.00985 -3.07162 D14 -1.00255 0.00056 -0.00208 0.00000 -0.00207 -1.00463 D15 1.08662 0.00045 -0.00697 0.00000 -0.00697 1.07965 D16 1.01010 -0.00125 -0.01269 0.00000 -0.01267 0.99743 D17 3.10751 -0.00139 -0.01787 0.00000 -0.01784 3.08967 D18 -1.10089 -0.00130 -0.01346 0.00000 -0.01343 -1.11432 D19 -3.12863 0.00176 0.03850 0.00000 0.03848 -3.09015 D20 -1.03122 0.00162 0.03333 0.00000 0.03331 -0.99791 D21 1.04357 0.00171 0.03774 0.00000 0.03771 1.08128 D22 -1.02343 -0.00032 -0.00138 0.00000 -0.00138 -1.02481 D23 1.07398 -0.00045 -0.00655 0.00000 -0.00655 1.06743 D24 -3.13442 -0.00037 -0.00215 0.00000 -0.00215 -3.13657 D25 -3.13442 -0.00041 0.00347 0.00000 0.00346 -3.13097 D26 -0.06106 0.00049 0.03260 0.00000 0.03259 -0.02847 D27 -0.02020 -0.00007 0.01775 0.00000 0.01775 -0.00245 D28 3.05316 0.00083 0.04688 0.00000 0.04689 3.10005 D29 -3.05572 -0.00002 -0.00010 0.00000 -0.00011 -3.05583 D30 0.04211 0.00017 0.00257 0.00000 0.00256 0.04467 D31 0.11356 -0.00026 -0.01445 0.00000 -0.01446 0.09911 D32 -3.07180 -0.00007 -0.01177 0.00000 -0.01179 -3.08358 D33 0.01537 0.00013 -0.01402 0.00000 -0.01402 0.00135 D34 3.10550 0.00029 -0.00513 0.00000 -0.00513 3.10037 D35 -3.05809 -0.00076 -0.04306 0.00000 -0.04306 -3.10115 D36 0.03204 -0.00059 -0.03417 0.00000 -0.03417 -0.00213 D37 -0.10109 0.00014 0.00654 0.00000 0.00654 -0.09455 D38 3.07781 0.00023 0.01521 0.00000 0.01520 3.09301 D39 3.09259 -0.00004 -0.00247 0.00000 -0.00247 3.09013 D40 -0.01169 0.00005 0.00619 0.00000 0.00619 -0.00550 D41 0.18822 -0.00044 -0.00392 0.00000 -0.00392 0.18430 D42 2.54062 -0.00022 0.01253 0.00000 0.01252 2.55314 D43 -1.87454 0.00057 0.02384 0.00000 0.02384 -1.85071 D44 -2.98913 -0.00051 -0.01205 0.00000 -0.01205 -3.00118 D45 -0.63673 -0.00029 0.00440 0.00000 0.00439 -0.63234 D46 1.23129 0.00049 0.01571 0.00000 0.01571 1.24700 D47 -0.19801 0.00043 0.00780 0.00000 0.00780 -0.19022 D48 2.98567 0.00018 0.00482 0.00000 0.00482 2.99049 D49 -2.54812 -0.00002 -0.01063 0.00000 -0.01064 -2.55876 D50 0.63557 -0.00027 -0.01361 0.00000 -0.01362 0.62195 D51 1.85081 0.00001 -0.00630 0.00000 -0.00631 1.84450 D52 -1.24869 -0.00024 -0.00928 0.00000 -0.00929 -1.25798 D53 0.38106 0.00020 0.01193 0.00000 0.01193 0.39299 D54 -2.80269 -0.00005 0.00983 0.00000 0.00984 -2.79285 D55 2.77336 0.00055 0.02641 0.00000 0.02640 2.79977 D56 -0.41038 0.00031 0.02431 0.00000 0.02431 -0.38607 D57 -1.54854 -0.00034 0.00375 0.00000 0.00375 -1.54478 D58 1.55090 -0.00059 0.00166 0.00000 0.00166 1.55256 Item Value Threshold Converged? Maximum Force 0.007779 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.136946 0.001800 NO RMS Displacement 0.032986 0.001200 NO Predicted change in Energy=-3.823618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020010 -0.040695 -0.061112 2 6 0 -0.008584 -0.065479 1.460517 3 6 0 1.172390 0.169510 2.213766 4 6 0 1.237086 0.152697 3.627731 5 6 0 0.106496 -0.105210 4.353789 6 6 0 -1.178240 -0.240709 3.648246 7 6 0 -1.155968 -0.328229 2.178540 8 1 0 -2.093831 -0.572147 1.689247 9 7 0 -2.153753 -1.291171 4.322962 10 8 0 -1.942993 -1.517758 5.494825 11 8 0 -3.034958 -1.718875 3.608114 12 1 0 -1.731691 0.699156 3.873557 13 1 0 0.107336 -0.173867 5.436913 14 1 0 2.191012 0.305203 4.122070 15 1 0 2.097602 0.339713 1.665991 16 6 0 -0.744861 -1.218331 -0.689523 17 1 0 -1.822342 -1.162584 -0.495320 18 1 0 -0.615114 -1.195441 -1.775334 19 1 0 -0.376715 -2.183667 -0.327202 20 6 0 -0.505765 1.318483 -0.570838 21 1 0 0.069175 2.158577 -0.166341 22 1 0 -0.435609 1.356061 -1.661966 23 1 0 -1.558025 1.460952 -0.296319 24 1 0 1.073162 -0.127055 -0.357981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522099 0.000000 3 C 2.558757 1.420318 0.000000 4 C 3.889247 2.509206 1.415545 0.000000 5 C 4.416220 2.895833 2.406512 1.368178 0.000000 6 C 3.903223 2.486959 2.784147 2.447242 1.471971 7 C 2.545907 1.378799 2.381225 2.838689 2.524928 8 H 2.795446 2.158074 3.390187 3.921496 3.487012 9 N 5.050647 3.781225 4.200657 3.750452 2.552681 10 O 6.074828 4.703903 4.828855 4.048378 2.738186 11 O 5.060864 4.062614 4.817881 4.664068 3.609527 12 H 4.370064 3.062111 3.386608 3.028644 2.063143 13 H 5.500331 3.979562 3.411880 2.157804 1.085298 14 H 4.725665 3.472678 2.167401 1.085174 2.137133 15 H 2.728367 2.154628 1.088597 2.150322 3.374421 16 C 1.538425 2.548301 3.745802 4.944342 5.234390 17 H 2.200326 2.884208 4.252298 5.299965 5.324690 18 H 2.162262 3.480721 4.579430 5.868666 6.267015 19 H 2.195569 2.796101 3.793902 4.868722 5.144430 20 C 1.543900 2.507776 3.448240 4.693035 5.162724 21 H 2.202338 2.756653 3.292169 4.447759 5.055462 22 H 2.172843 3.457314 4.360602 5.676873 6.214378 23 H 2.190996 2.795931 3.927278 4.992229 5.181409 24 H 1.097596 2.116814 2.590691 3.998879 4.809958 6 7 8 9 10 6 C 0.000000 7 C 1.472478 0.000000 8 H 2.187656 1.085583 0.000000 9 N 1.584404 2.553698 2.730758 0.000000 10 O 2.371825 3.610005 3.924202 1.212034 0.000000 11 O 2.373602 2.740106 2.425440 1.212625 2.189181 12 H 1.113740 2.063991 2.553148 2.083627 2.754608 13 H 2.203747 3.498107 4.364489 2.757132 2.452192 14 H 3.445923 3.921838 5.004822 4.633115 4.722038 15 H 3.872644 3.360740 4.289538 5.271935 5.868269 16 C 4.467640 3.031019 2.809949 5.207233 6.306452 17 H 4.293468 2.879190 2.279178 4.831378 6.001879 18 H 5.535689 4.083834 3.818169 6.290134 7.397457 19 H 4.496857 3.213819 3.100250 5.057513 6.065696 20 C 4.547964 3.270093 3.347300 5.785796 6.848515 21 H 4.675863 3.630930 3.946981 6.082435 7.043655 22 H 5.594598 4.255025 4.206936 6.766034 7.858161 23 H 4.312712 3.080219 2.891894 5.409882 6.523670 24 H 4.596911 3.382814 3.797248 5.803393 6.729531 11 12 13 14 15 11 O 0.000000 12 H 2.759681 0.000000 13 H 3.950388 2.566762 0.000000 14 H 5.627771 3.950260 2.509985 0.000000 15 H 5.861126 4.434640 4.294738 2.458096 0.000000 16 C 4.895383 5.047007 6.272986 5.838829 4.006937 17 H 4.314866 4.749882 6.316060 6.291399 4.721666 18 H 5.925465 6.061865 7.319976 6.701167 4.643086 19 H 4.771688 5.271907 6.123612 5.708215 4.057402 20 C 5.752044 4.651785 6.220617 5.506607 3.569162 21 H 6.238333 4.657661 6.069449 5.131048 3.283325 22 H 6.632163 5.723055 7.282139 6.438828 4.304117 23 H 5.247593 4.242447 6.189992 5.908739 4.297843 24 H 5.927938 5.143514 5.875016 4.637596 2.315991 16 17 18 19 20 16 C 0.000000 17 H 1.096261 0.000000 18 H 1.093775 1.759805 0.000000 19 H 1.094844 1.777840 1.769325 0.000000 20 C 2.550819 2.809764 2.789728 3.512986 0.000000 21 H 3.512817 3.836167 3.782400 4.368041 1.095414 22 H 2.769255 3.102848 2.560320 3.783483 1.094026 23 H 2.827437 2.644316 3.183236 3.831410 1.096773 24 H 2.146162 3.078169 2.449615 2.516494 2.151255 21 22 23 24 21 H 0.000000 22 H 1.770800 0.000000 23 H 1.775206 1.770823 0.000000 24 H 2.503763 2.485236 3.073876 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 -2.563118 -0.125801 -0.236555 2 6 0 -1.140123 0.398941 -0.108041 3 6 0 -0.841284 1.762076 -0.372353 4 6 0 0.453143 2.328918 -0.289181 5 6 0 1.514846 1.542149 0.065349 6 6 0 1.265891 0.148799 0.469446 7 6 0 -0.079824 -0.406825 0.249160 8 1 0 -0.202360 -1.472143 0.418198 9 7 0 2.428523 -0.841346 0.047264 10 8 0 3.507770 -0.323908 -0.143808 11 8 0 2.125622 -2.014855 0.007437 12 1 0 1.405192 0.139546 1.574401 13 1 0 2.534078 1.913221 0.102002 14 1 0 0.597999 3.373271 -0.545979 15 1 0 -1.657213 2.406721 -0.694436 16 6 0 -2.636738 -1.467749 -0.985225 17 1 0 -2.159243 -2.280472 -0.425522 18 1 0 -3.685026 -1.748170 -1.122341 19 1 0 -2.172275 -1.408723 -1.974909 20 6 0 -3.214543 -0.215005 1.160340 21 1 0 -3.211035 0.750870 1.677066 22 1 0 -4.254118 -0.541658 1.062996 23 1 0 -2.691127 -0.942568 1.792477 24 1 0 -3.121165 0.616604 -0.821479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5549173 0.6000332 0.4751495 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 690.8461421636 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= 5.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Lowest energy guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 0.000118 -0.000103 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000867 -0.000691 0.000729 Ang= -0.15 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) = -554.975254139 A.U. after 8 cycles NFock= 8 Conv=0.87D-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 0.000273059 0.000108038 -0.000031802 2 6 -0.000539313 -0.000068217 0.000040628 3 6 0.000077608 0.000099835 0.000117031 4 6 -0.000095226 -0.000022986 -0.000040375 5 6 0.000135153 0.000016211 -0.000088974 6 6 -0.000029395 0.000065324 -0.000030754 7 6 0.000206059 -0.000141722 0.000145784 8 1 0.000042834 -0.000038679 0.000067192 9 7 -0.000233251 -0.000150355 -0.000446300 10 8 0.000121279 -0.000048251 0.000313875 11 8 0.000156606 0.000107227 0.000116343 12 1 -0.000017420 -0.000003846 0.000040906 13 1 -0.000013525 0.000027304 0.000009078 14 1 -0.000026061 0.000032539 0.000010069 15 1 0.000017274 -0.000069971 -0.000007947 16 6 -0.000084756 0.000008939 -0.000033827 17 1 0.000084656 0.000091071 -0.000047178 18 1 0.000028472 -0.000096798 -0.000004078 19 1 -0.000066242 -0.000053939 0.000013543 20 6 0.000001335 0.000100601 0.000010922 21 1 -0.000041187 0.000039648 -0.000007929 22 1 -0.000007884 0.000023408 0.000011781 23 1 0.000043395 0.000027579 -0.000143082 24 1 -0.000033470 -0.000052960 -0.000014908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539313 RMS 0.000122828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000631701 RMS 0.000106105 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 Update second derivatives using D2CorX and points 18 19 24 25 26 28 27 29 ITU= 0 0 1 0 -1 -1 -1 1 1 -1 -1 -1 -1 0 1 1 1 1 1 1 ITU= 1 0 -1 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00048 0.00137 0.00220 0.00262 0.00458 Eigenvalues --- 0.01367 0.01505 0.02027 0.02084 0.02145 Eigenvalues --- 0.02160 0.02270 0.03446 0.04212 0.04786 Eigenvalues --- 0.05130 0.05269 0.05405 0.05544 0.05662 Eigenvalues --- 0.05762 0.07097 0.07903 0.12225 0.14014 Eigenvalues --- 0.15169 0.15926 0.15971 0.15990 0.16008 Eigenvalues --- 0.16023 0.16114 0.16130 0.16739 0.16897 Eigenvalues --- 0.18008 0.19963 0.21224 0.21882 0.22872 Eigenvalues --- 0.23619 0.27886 0.28714 0.30177 0.32100 Eigenvalues --- 0.33876 0.34017 0.34058 0.34080 0.34164 Eigenvalues --- 0.34200 0.34460 0.34944 0.35031 0.35147 Eigenvalues --- 0.35286 0.35446 0.38549 0.41994 0.42247 Eigenvalues --- 0.44785 0.46139 0.47667 0.48005 0.78642 Eigenvalues --- 1.04603 RFO step: Lambda=-6.46155370D-04 EMin=-4.78874935D-04 Quartic linear search produced a step of 0.00144. Iteration 1 RMS(Cart)= 0.13952718 RMS(Int)= 0.01648950 Iteration 2 RMS(Cart)= 0.04930001 RMS(Int)= 0.00059425 Iteration 3 RMS(Cart)= 0.00099558 RMS(Int)= 0.00003141 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00003141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87635 0.00025 0.00000 -0.00011 -0.00011 2.87624 R2 2.90720 0.00009 0.00000 -0.00506 -0.00506 2.90214 R3 2.91755 0.00020 0.00000 0.00486 0.00486 2.92241 R4 2.07416 -0.00002 0.00000 0.00096 0.00096 2.07511 R5 2.68401 0.00012 0.00000 0.00187 0.00188 2.68589 R6 2.60555 -0.00002 0.00000 -0.00107 -0.00106 2.60449 R7 2.67499 -0.00012 0.00000 -0.00139 -0.00139 2.67360 R8 2.05715 0.00001 0.00000 0.00022 0.00022 2.05737 R9 2.58548 -0.00019 0.00000 -0.00017 -0.00018 2.58531 R10 2.05068 -0.00001 0.00000 -0.00009 -0.00009 2.05060 R11 2.78162 -0.00003 0.00000 -0.00129 -0.00130 2.78032 R12 2.05092 0.00001 0.00000 0.00006 0.00006 2.05097 R13 2.78258 0.00001 0.00000 -0.00010 -0.00009 2.78249 R14 2.99409 0.00002 0.00000 0.00495 0.00495 2.99904 R15 2.10466 0.00002 0.00000 -0.00030 -0.00031 2.10436 R16 2.05145 -0.00006 0.00000 -0.00081 -0.00081 2.05064 R17 2.29041 0.00033 0.00000 0.00069 0.00069 2.29110 R18 2.29153 -0.00022 0.00000 -0.00111 -0.00111 2.29042 R19 2.07163 -0.00008 0.00000 -0.00067 -0.00067 2.07096 R20 2.06694 0.00000 0.00000 -0.00020 -0.00020 2.06674 R21 2.06895 0.00003 0.00000 0.00032 0.00032 2.06928 R22 2.07003 0.00001 0.00000 0.00082 0.00082 2.07085 R23 2.06741 -0.00001 0.00000 0.00010 0.00010 2.06751 R24 2.07260 -0.00008 0.00000 -0.00056 -0.00056 2.07204 A1 1.96768 -0.00004 0.00000 0.02247 0.02247 1.99015 A2 1.91558 0.00020 0.00000 -0.01610 -0.01613 1.89944 A3 1.86203 -0.00009 0.00000 -0.00445 -0.00456 1.85747 A4 1.94950 -0.00010 -0.00001 -0.00182 -0.00174 1.94776 A5 1.88214 0.00007 0.00001 0.00023 0.00022 1.88236 A6 1.88255 -0.00004 0.00001 -0.00101 -0.00106 1.88149 A7 2.10815 -0.00051 0.00000 -0.01280 -0.01285 2.09529 A8 2.14044 0.00063 0.00000 0.01413 0.01407 2.15451 A9 2.03452 -0.00013 0.00000 -0.00112 -0.00114 2.03337 A10 2.17218 0.00009 0.00000 0.00083 0.00084 2.17302 A11 2.05522 -0.00005 0.00000 -0.00059 -0.00060 2.05462 A12 2.05516 -0.00004 0.00000 -0.00037 -0.00038 2.05478 A13 2.08812 0.00000 0.00000 -0.00061 -0.00061 2.08751 A14 2.08695 0.00002 0.00000 0.00051 0.00051 2.08746 A15 2.10732 -0.00002 0.00000 0.00010 0.00010 2.10742 A16 2.07628 0.00001 0.00000 0.00063 0.00063 2.07690 A17 2.14230 0.00001 0.00000 -0.00030 -0.00030 2.14200 A18 2.06373 -0.00001 0.00000 -0.00024 -0.00024 2.06349 A19 2.06086 0.00002 0.00000 0.00023 0.00023 2.06109 A20 1.97610 -0.00005 0.00000 -0.00233 -0.00233 1.97377 A21 1.83286 -0.00001 0.00000 0.00264 0.00262 1.83548 A22 1.97681 0.00001 0.00000 -0.00152 -0.00153 1.97528 A23 1.83340 0.00002 0.00001 0.00380 0.00379 1.83719 A24 1.73897 0.00002 0.00000 -0.00197 -0.00197 1.73701 A25 2.11887 0.00001 0.00000 0.00054 0.00055 2.11942 A26 2.12589 0.00004 0.00000 0.00033 0.00031 2.12621 A27 2.03774 -0.00005 0.00000 -0.00062 -0.00063 2.03711 A28 2.01376 -0.00007 0.00000 -0.00110 -0.00110 2.01266 A29 2.01554 0.00000 0.00000 -0.00023 -0.00023 2.01531 A30 2.25285 0.00007 0.00000 0.00129 0.00129 2.25415 A31 1.95775 -0.00013 0.00000 0.00501 0.00499 1.96275 A32 1.90764 0.00010 0.00000 -0.00223 -0.00223 1.90541 A33 1.95258 0.00010 0.00000 0.00218 0.00217 1.95475 A34 1.86647 0.00000 0.00000 -0.00695 -0.00694 1.85953 A35 1.89305 0.00001 0.00000 0.00350 0.00347 1.89652 A36 1.88293 -0.00008 0.00000 -0.00218 -0.00218 1.88075 A37 1.95466 0.00006 0.00000 0.00187 0.00186 1.95652 A38 1.91525 -0.00001 0.00000 0.00111 0.00111 1.91636 A39 1.93740 0.00012 -0.00001 -0.00648 -0.00649 1.93092 A40 1.88419 -0.00003 0.00000 0.00031 0.00031 1.88450 A41 1.88758 -0.00005 0.00000 -0.00192 -0.00192 1.88566 A42 1.88252 -0.00008 0.00000 0.00541 0.00542 1.88793 D1 2.35366 0.00010 0.00001 0.28003 0.28008 2.63375 D2 -0.77404 0.00015 0.00001 0.26207 0.26211 -0.51193 D3 -1.74433 0.00009 0.00000 0.28183 0.28176 -1.46257 D4 1.41115 0.00014 0.00000 0.26386 0.26379 1.67494 D5 0.29087 0.00010 0.00000 0.26989 0.26993 0.56079 D6 -2.83684 0.00015 0.00001 0.25192 0.25196 -2.58488 D7 1.16059 0.00013 0.00000 0.05606 0.05606 1.21665 D8 -3.05560 0.00011 0.00000 0.04905 0.04904 -3.00655 D9 -0.97132 0.00014 0.00000 0.04623 0.04622 -0.92510 D10 -1.00604 -0.00003 0.00001 0.06165 0.06165 -0.94438 D11 1.06096 -0.00005 0.00001 0.05464 0.05464 1.11560 D12 -3.13795 -0.00001 0.00001 0.05183 0.05181 -3.08614 D13 -3.07162 0.00004 0.00000 0.06379 0.06382 -3.00780 D14 -1.00463 0.00002 0.00000 0.05679 0.05681 -0.94782 D15 1.07965 0.00005 0.00000 0.05397 0.05398 1.13363 D16 0.99743 -0.00002 0.00000 -0.01764 -0.01763 0.97981 D17 3.08967 -0.00003 0.00000 -0.01529 -0.01528 3.07439 D18 -1.11432 -0.00007 0.00000 -0.01192 -0.01191 -1.12623 D19 -3.09015 0.00000 -0.00001 -0.00182 -0.00182 -3.09197 D20 -0.99791 -0.00001 -0.00001 0.00053 0.00052 -0.99739 D21 1.08128 -0.00005 -0.00001 0.00390 0.00389 1.08517 D22 -1.02481 0.00000 0.00000 -0.00322 -0.00323 -1.02804 D23 1.06743 -0.00001 0.00000 -0.00088 -0.00088 1.06654 D24 -3.13657 -0.00005 0.00000 0.00250 0.00249 -3.13408 D25 -3.13097 -0.00001 0.00000 -0.01687 -0.01673 3.13549 D26 -0.02847 -0.00001 -0.00001 -0.02072 -0.02061 -0.04908 D27 -0.00245 -0.00005 0.00000 0.00018 0.00016 -0.00229 D28 3.10005 -0.00006 -0.00001 -0.00368 -0.00373 3.09632 D29 -3.05583 -0.00003 0.00000 0.01657 0.01670 -3.03913 D30 0.04467 0.00000 0.00000 0.02412 0.02422 0.06889 D31 0.09911 0.00002 0.00000 -0.00059 -0.00059 0.09852 D32 -3.08358 0.00006 0.00000 0.00695 0.00693 -3.07665 D33 0.00135 0.00004 0.00000 -0.00164 -0.00161 -0.00026 D34 3.10037 0.00003 0.00000 -0.00177 -0.00177 3.09860 D35 -3.10115 0.00004 0.00001 0.00221 0.00227 -3.09887 D36 -0.00213 0.00003 0.00001 0.00209 0.00212 -0.00001 D37 -0.09455 0.00000 0.00000 0.00332 0.00331 -0.09124 D38 3.09301 -0.00001 0.00000 0.00096 0.00094 3.09396 D39 3.09013 0.00001 0.00000 0.00344 0.00346 3.09358 D40 -0.00550 0.00000 0.00000 0.00108 0.00109 -0.00441 D41 0.18430 -0.00002 0.00000 -0.00367 -0.00367 0.18063 D42 2.55314 -0.00005 0.00000 -0.00867 -0.00867 2.54447 D43 -1.85071 -0.00005 -0.00001 -0.01054 -0.01054 -1.86125 D44 -3.00118 -0.00001 0.00000 -0.00141 -0.00142 -3.00259 D45 -0.63234 -0.00003 0.00000 -0.00642 -0.00642 -0.63875 D46 1.24700 -0.00003 0.00000 -0.00828 -0.00828 1.23871 D47 -0.19022 0.00001 0.00000 0.00228 0.00229 -0.18792 D48 2.99049 -0.00003 0.00000 -0.00492 -0.00488 2.98561 D49 -2.55876 0.00006 0.00000 0.00763 0.00763 -2.55113 D50 0.62195 0.00002 0.00000 0.00043 0.00045 0.62240 D51 1.84450 0.00002 0.00000 0.00853 0.00854 1.85304 D52 -1.25798 -0.00002 0.00000 0.00133 0.00136 -1.25662 D53 0.39299 -0.00001 0.00000 -0.00422 -0.00424 0.38875 D54 -2.79285 -0.00002 0.00000 -0.00507 -0.00509 -2.79794 D55 2.79977 -0.00003 -0.00001 -0.00816 -0.00816 2.79161 D56 -0.38607 -0.00004 -0.00001 -0.00902 -0.00901 -0.39509 D57 -1.54478 0.00000 0.00000 -0.00539 -0.00539 -1.55018 D58 1.55256 0.00000 0.00000 -0.00625 -0.00624 1.54632 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.747357 0.001800 NO RMS Displacement 0.186804 0.001200 NO Predicted change in Energy=-3.388017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004114 -0.113280 -0.061913 2 6 0 -0.040913 -0.106478 1.459445 3 6 0 1.107245 0.277992 2.203783 4 6 0 1.167741 0.325113 3.616512 5 6 0 0.065497 -0.015297 4.351927 6 6 0 -1.194747 -0.311452 3.652819 7 6 0 -1.157796 -0.455042 2.187875 8 1 0 -2.061811 -0.818757 1.710353 9 7 0 -2.054260 -1.436914 4.369214 10 8 0 -1.818048 -1.598448 5.547356 11 8 0 -2.886532 -1.978610 3.674283 12 1 0 -1.848284 0.569544 3.844634 13 1 0 0.068419 -0.038802 5.436996 14 1 0 2.099408 0.592215 4.104526 15 1 0 2.013766 0.515707 1.649701 16 6 0 -0.931002 -1.144462 -0.710563 17 1 0 -1.988696 -0.882960 -0.592625 18 1 0 -0.736784 -1.178812 -1.786304 19 1 0 -0.772199 -2.151206 -0.310184 20 6 0 -0.281473 1.316964 -0.576128 21 1 0 0.413879 2.052554 -0.156283 22 1 0 -0.185503 1.345130 -1.665625 23 1 0 -1.300683 1.625272 -0.314564 24 1 0 1.034482 -0.370837 -0.340904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522039 0.000000 3 C 2.550171 1.421310 0.000000 4 C 3.882915 2.509991 1.414808 0.000000 5 C 4.415354 2.895874 2.405364 1.368085 0.000000 6 C 3.908423 2.486813 2.783221 2.447015 1.471284 7 C 2.555069 1.378236 2.380757 2.838621 2.524469 8 H 2.811880 2.157389 3.389580 3.920700 3.485528 9 N 5.061995 3.780262 4.198227 3.748679 2.552384 10 O 6.081932 4.700553 4.822639 4.042670 2.735537 11 O 5.078824 4.062996 4.817144 4.663433 3.609470 12 H 4.377069 3.068016 3.393014 3.034501 2.064448 13 H 5.499789 3.979628 3.410745 2.157569 1.085327 14 H 4.716693 3.473557 2.167013 1.085129 2.137071 15 H 2.713660 2.155230 1.088713 2.149518 3.373387 16 C 1.535749 2.564879 3.830306 5.028713 5.281745 17 H 2.201216 2.933901 4.330422 5.398089 5.424126 18 H 2.158197 3.488413 4.630715 5.922789 6.298833 19 H 2.194868 2.801299 3.969049 5.031349 5.196068 20 C 1.546472 2.495519 3.276569 4.545571 5.116740 21 H 2.206276 2.734746 3.033107 4.217386 4.972055 22 H 2.175961 3.448788 4.216907 5.547313 6.174520 23 H 2.188353 2.780843 3.735686 4.820465 5.131671 24 H 1.098103 2.113674 2.627110 4.020354 4.804998 6 7 8 9 10 6 C 0.000000 7 C 1.472429 0.000000 8 H 2.186855 1.085154 0.000000 9 N 1.587025 2.554596 2.729783 0.000000 10 O 2.373633 3.609630 3.923000 1.212398 0.000000 11 O 2.375292 2.742116 2.425376 1.212039 2.189653 12 H 1.113578 2.066737 2.555021 2.084102 2.756876 13 H 2.203001 3.497663 4.362806 2.756926 2.450190 14 H 3.445593 3.921693 5.003864 4.630376 4.714576 15 H 3.871851 3.360177 4.288916 5.268521 5.860389 16 C 4.450008 2.987922 2.691774 5.210698 6.336759 17 H 4.356693 2.933375 2.305032 4.993096 6.183883 18 H 5.526853 4.061427 3.756587 6.300219 7.424809 19 H 4.389605 3.044003 2.742460 4.904147 5.975794 20 C 4.622748 3.398184 3.599848 5.931528 6.953973 21 H 4.762926 3.775351 4.225849 6.224807 7.130415 22 H 5.661156 4.362962 4.427208 6.902992 7.959708 23 H 4.416135 3.257349 3.263875 5.646471 6.709854 24 H 4.574147 3.347820 3.741032 5.732544 6.656994 11 12 13 14 15 11 O 0.000000 12 H 2.756822 0.000000 13 H 3.949904 2.565044 0.000000 14 H 5.626175 3.956303 2.509696 0.000000 15 H 5.859477 4.442529 4.293653 2.457509 0.000000 16 C 4.873067 4.952680 6.325647 5.948489 4.122944 17 H 4.495894 4.671054 6.426558 6.399372 4.796248 18 H 5.922762 5.999970 7.356904 6.773655 4.716254 19 H 4.513997 5.081629 6.180531 5.938195 4.326104 20 C 5.976047 4.749386 6.173992 5.301168 3.296127 21 H 6.466548 4.829497 5.981461 4.809167 2.860614 22 H 6.845249 5.807696 7.240647 6.251588 4.064003 23 H 5.604800 4.325894 6.141988 5.670642 4.009369 24 H 5.837895 5.168500 5.867508 4.671551 2.389030 16 17 18 19 20 16 C 0.000000 17 H 1.095906 0.000000 18 H 1.093672 1.754902 0.000000 19 H 1.095014 1.779911 1.767975 0.000000 20 C 2.549231 2.784699 2.810824 3.512797 0.000000 21 H 3.512384 3.818378 3.797726 4.370592 1.095846 22 H 2.768750 3.060591 2.586263 3.795497 1.094079 23 H 2.822216 2.615704 3.216657 3.813279 1.096475 24 H 2.144358 3.076563 2.424745 2.536683 2.153077 21 22 23 24 21 H 0.000000 22 H 1.771390 0.000000 23 H 1.774076 1.774111 0.000000 24 H 2.508397 2.487527 3.072155 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 -2.545151 -0.215446 -0.307268 2 6 0 -1.131710 0.330260 -0.162372 3 6 0 -0.869165 1.703426 -0.418514 4 6 0 0.403839 2.310517 -0.306334 5 6 0 1.480987 1.556935 0.072509 6 6 0 1.267756 0.155705 0.467177 7 6 0 -0.054728 -0.441460 0.217222 8 1 0 -0.145009 -1.511081 0.376341 9 7 0 2.470152 -0.795938 0.058194 10 8 0 3.533765 -0.241165 -0.117485 11 8 0 2.207124 -1.978247 0.013473 12 1 0 1.390805 0.142809 1.573861 13 1 0 2.486909 1.959922 0.132992 14 1 0 0.521987 3.358890 -0.560221 15 1 0 -1.696926 2.321920 -0.761402 16 6 0 -2.605502 -1.699181 -0.698946 17 1 0 -2.271551 -2.359471 0.109449 18 1 0 -3.642355 -1.971641 -0.915326 19 1 0 -2.010669 -1.911820 -1.593382 20 6 0 -3.323126 0.060177 1.000540 21 1 0 -3.327499 1.124574 1.261148 22 1 0 -4.361996 -0.264410 0.889178 23 1 0 -2.880053 -0.492514 1.837484 24 1 0 -3.021020 0.364091 -1.109462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5941760 0.5964872 0.4661643 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 690.4955611356 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= 5.75D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999392 0.034130 0.003596 -0.006207 Ang= 4.00 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) = -554.975572554 A.U. after 15 cycles NFock= 15 Conv=0.26D-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 0.000573477 0.000783450 0.000335571 2 6 -0.001846821 0.000179375 0.000146871 3 6 0.000314280 -0.000180278 -0.000293670 4 6 0.000211423 0.000039851 -0.000172340 5 6 0.000019853 0.000017227 0.000166030 6 6 -0.000458007 -0.000249781 0.000190666 7 6 0.000438158 -0.000751264 -0.000453345 8 1 -0.000046879 0.000047075 -0.000216736 9 7 0.000459008 0.000419727 0.000068469 10 8 -0.000195795 -0.000154221 -0.000181522 11 8 -0.000047997 -0.000114572 0.000038279 12 1 0.000065366 -0.000061582 0.000059267 13 1 0.000055784 0.000023833 0.000000065 14 1 -0.000002995 0.000076728 0.000001415 15 1 0.000032789 0.000014255 -0.000065091 16 6 0.000099434 0.000079065 0.000052120 17 1 -0.000201637 0.000401282 0.000899480 18 1 0.000263791 -0.000131359 0.000058628 19 1 -0.000029445 -0.000242010 -0.000068538 20 6 -0.000189108 -0.000532025 -0.000071254 21 1 0.000138587 0.000138615 -0.000238372 22 1 -0.000030910 0.000117381 0.000193326 23 1 0.000184138 0.000199987 -0.000463770 24 1 0.000193506 -0.000120759 0.000014450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846821 RMS 0.000347411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001572123 RMS 0.000333177 Search for a local minimum. Step number 30 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 29 30 DE= -3.18D-04 DEPred=-3.39D-04 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 6.81D-01 DXNew= 1.4142D-01 2.0445D+00 Trust test= 9.40D-01 RLast= 6.81D-01 DXMaxT set to 1.41D-01 ITU= 1 0 0 1 0 -1 -1 -1 1 1 -1 -1 -1 -1 0 1 1 1 1 1 ITU= 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- -0.29939 0.00001 0.00182 0.00256 0.00414 Eigenvalues --- 0.00504 0.01509 0.01959 0.02042 0.02145 Eigenvalues --- 0.02157 0.02212 0.02429 0.03522 0.04259 Eigenvalues --- 0.04748 0.05248 0.05360 0.05546 0.05592 Eigenvalues --- 0.05796 0.06295 0.07110 0.07904 0.14003 Eigenvalues --- 0.15167 0.15797 0.15935 0.15978 0.16005 Eigenvalues --- 0.16020 0.16030 0.16128 0.16607 0.16885 Eigenvalues --- 0.17970 0.19916 0.21162 0.21846 0.22527 Eigenvalues --- 0.23267 0.27124 0.28672 0.29544 0.31985 Eigenvalues --- 0.33796 0.33930 0.34058 0.34066 0.34104 Eigenvalues --- 0.34195 0.34367 0.34848 0.35032 0.35146 Eigenvalues --- 0.35159 0.35443 0.38441 0.41246 0.42247 Eigenvalues --- 0.44748 0.46139 0.47566 0.47964 0.78321 Eigenvalues --- 1.04394 Eigenvalue 2 is 5.80D-06 Eigenvector: D3 D1 D5 D4 D2 1 0.41136 0.40950 0.39355 0.37912 0.37726 D6 D13 D10 D14 D7 1 0.36130 0.10606 0.10324 0.09502 0.09300 Use linear search instead of GDIIS. RFO step: Lambda=-2.99431956D-01 EMin=-2.99389231D-01 I= 1 Eig= -2.99D-01 Dot1= 1.26D-03 I= 1 Stepn= 3.54D-01 RXN= 3.54D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.26D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.54D-01 in eigenvector direction(s). Step.Grad= 2.52D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.14228702 RMS(Int)= 0.00627849 Iteration 2 RMS(Cart)= 0.01191782 RMS(Int)= 0.00076175 Iteration 3 RMS(Cart)= 0.00008569 RMS(Int)= 0.00076006 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00076006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87624 -0.00068 0.00000 -0.06708 -0.06708 2.80916 R2 2.90214 -0.00056 0.00000 -0.04540 -0.04540 2.85674 R3 2.92241 0.00010 0.00000 -0.01212 -0.01212 2.91029 R4 2.07511 0.00021 0.00000 0.01704 0.01704 2.09215 R5 2.68589 -0.00005 0.00000 -0.00795 -0.00780 2.67808 R6 2.60449 -0.00047 0.00000 -0.03126 -0.03114 2.57334 R7 2.67360 -0.00009 0.00000 -0.00010 -0.00006 2.67354 R8 2.05737 0.00006 0.00000 0.00408 0.00408 2.06144 R9 2.58531 0.00029 0.00000 0.02730 0.02718 2.61249 R10 2.05060 0.00002 0.00000 0.00170 0.00170 2.05230 R11 2.78032 0.00036 0.00000 0.02649 0.02635 2.80667 R12 2.05097 0.00000 0.00000 0.00023 0.00023 2.05120 R13 2.78249 0.00025 0.00000 0.01596 0.01593 2.79842 R14 2.99904 -0.00026 0.00000 -0.03294 -0.03294 2.96610 R15 2.10436 -0.00008 0.00000 -0.00558 -0.00558 2.09878 R16 2.05064 0.00012 0.00000 0.01065 0.01065 2.06130 R17 2.29110 -0.00020 0.00000 -0.01879 -0.01879 2.27231 R18 2.29042 0.00007 0.00000 0.01630 0.01630 2.30672 R19 2.07096 0.00039 0.00000 0.03421 0.03421 2.10518 R20 2.06674 -0.00001 0.00000 0.00003 0.00003 2.06677 R21 2.06928 0.00019 0.00000 0.01220 0.01220 2.08148 R22 2.07085 0.00009 0.00000 0.00569 0.00569 2.07654 R23 2.06751 -0.00019 0.00000 -0.01245 -0.01245 2.05506 R24 2.07204 -0.00023 0.00000 -0.01199 -0.01199 2.06005 A1 1.99015 -0.00157 0.00000 -0.15589 -0.15497 1.83518 A2 1.89944 0.00144 0.00000 0.12955 0.12884 2.02828 A3 1.85747 0.00009 0.00000 0.01727 0.01729 1.87475 A4 1.94776 -0.00001 0.00000 0.00408 0.00816 1.95592 A5 1.88236 0.00058 0.00000 0.05034 0.04972 1.93207 A6 1.88149 -0.00051 0.00000 -0.04240 -0.04445 1.83704 A7 2.09529 -0.00062 0.00000 -0.01781 -0.01824 2.07705 A8 2.15451 0.00011 0.00000 -0.03041 -0.03082 2.12370 A9 2.03337 0.00051 0.00000 0.04837 0.04837 2.08174 A10 2.17302 -0.00016 0.00000 -0.02115 -0.02094 2.15208 A11 2.05462 0.00005 0.00000 0.00751 0.00740 2.06202 A12 2.05478 0.00011 0.00000 0.01393 0.01381 2.06859 A13 2.08751 -0.00008 0.00000 -0.00624 -0.00629 2.08122 A14 2.08746 0.00004 0.00000 0.00188 0.00190 2.08936 A15 2.10742 0.00004 0.00000 0.00427 0.00429 2.11171 A16 2.07690 0.00005 0.00000 0.00792 0.00770 2.08460 A17 2.14200 -0.00008 0.00000 -0.00852 -0.00841 2.13359 A18 2.06349 0.00003 0.00000 0.00067 0.00078 2.06427 A19 2.06109 -0.00009 0.00000 -0.00957 -0.00969 2.05140 A20 1.97377 0.00010 0.00000 0.01273 0.01277 1.98654 A21 1.83548 -0.00002 0.00000 -0.00375 -0.00377 1.83171 A22 1.97528 -0.00003 0.00000 -0.00173 -0.00162 1.97366 A23 1.83719 0.00005 0.00000 0.00061 0.00057 1.83776 A24 1.73701 0.00001 0.00000 0.00237 0.00236 1.73936 A25 2.11942 -0.00021 0.00000 -0.01873 -0.01861 2.10081 A26 2.12621 -0.00008 0.00000 -0.01249 -0.01255 2.11366 A27 2.03711 0.00029 0.00000 0.03123 0.03117 2.06827 A28 2.01266 0.00029 0.00000 0.02576 0.02575 2.03841 A29 2.01531 -0.00002 0.00000 -0.00397 -0.00398 2.01134 A30 2.25415 -0.00027 0.00000 -0.02156 -0.02156 2.23258 A31 1.96275 -0.00107 0.00000 -0.09899 -0.09917 1.86358 A32 1.90541 0.00006 0.00000 0.00156 0.00152 1.90693 A33 1.95475 0.00035 0.00000 0.02504 0.02482 1.97957 A34 1.85953 0.00066 0.00000 0.07051 0.07053 1.93006 A35 1.89652 0.00020 0.00000 0.01517 0.01482 1.91134 A36 1.88075 -0.00014 0.00000 -0.00769 -0.00778 1.87297 A37 1.95652 0.00013 0.00000 0.00613 0.00574 1.96227 A38 1.91636 -0.00003 0.00000 -0.00594 -0.00591 1.91045 A39 1.93092 0.00059 0.00000 0.04899 0.04864 1.97955 A40 1.88450 -0.00021 0.00000 -0.01912 -0.01911 1.86538 A41 1.88566 -0.00017 0.00000 -0.00631 -0.00697 1.87868 A42 1.88793 -0.00034 0.00000 -0.02657 -0.02652 1.86142 D1 2.63375 0.00004 0.00000 -0.00783 -0.00450 2.62925 D2 -0.51193 0.00042 0.00000 0.03771 0.04001 -0.47192 D3 -1.46257 0.00001 0.00000 -0.01475 -0.01760 -1.48017 D4 1.67494 0.00039 0.00000 0.03079 0.02690 1.70184 D5 0.56079 0.00018 0.00000 0.00877 0.00984 0.57063 D6 -2.58488 0.00055 0.00000 0.05431 0.05435 -2.53053 D7 1.21665 0.00015 0.00000 -0.00759 -0.00664 1.21001 D8 -3.00655 0.00035 0.00000 0.02038 0.02121 -2.98534 D9 -0.92510 0.00043 0.00000 0.02748 0.02826 -0.89684 D10 -0.94438 -0.00056 0.00000 -0.06382 -0.06428 -1.00867 D11 1.11560 -0.00036 0.00000 -0.03584 -0.03644 1.07916 D12 -3.08614 -0.00028 0.00000 -0.02875 -0.02938 -3.11552 D13 -3.00780 -0.00029 0.00000 -0.04573 -0.04592 -3.05371 D14 -0.94782 -0.00009 0.00000 -0.01775 -0.01807 -0.96589 D15 1.13363 -0.00002 0.00000 -0.01066 -0.01102 1.12262 D16 0.97981 0.00066 0.00000 0.07603 0.07557 1.05538 D17 3.07439 0.00046 0.00000 0.05190 0.05129 3.12568 D18 -1.12623 0.00039 0.00000 0.04584 0.04504 -1.08120 D19 -3.09197 -0.00030 0.00000 -0.02593 -0.02536 -3.11734 D20 -0.99739 -0.00050 0.00000 -0.05005 -0.04964 -1.04703 D21 1.08517 -0.00057 0.00000 -0.05611 -0.05590 1.02927 D22 -1.02804 0.00009 0.00000 0.01151 0.01191 -1.01613 D23 1.06654 -0.00011 0.00000 -0.01262 -0.01237 1.05417 D24 -3.13408 -0.00019 0.00000 -0.01868 -0.01863 3.13048 D25 3.13549 0.00020 0.00000 0.03051 0.03106 -3.11663 D26 -0.04908 0.00024 0.00000 0.03897 0.03948 -0.00960 D27 -0.00229 -0.00015 0.00000 -0.01178 -0.01218 -0.01448 D28 3.09632 -0.00011 0.00000 -0.00332 -0.00377 3.09255 D29 -3.03913 -0.00029 0.00000 -0.03913 -0.03935 -3.07848 D30 0.06889 -0.00025 0.00000 -0.03809 -0.03836 0.03053 D31 0.09852 0.00007 0.00000 0.00479 0.00513 0.10365 D32 -3.07665 0.00011 0.00000 0.00582 0.00612 -3.07053 D33 -0.00026 0.00012 0.00000 0.00987 0.00991 0.00965 D34 3.09860 0.00008 0.00000 0.00758 0.00755 3.10616 D35 -3.09887 0.00008 0.00000 0.00155 0.00161 -3.09726 D36 -0.00001 0.00005 0.00000 -0.00074 -0.00074 -0.00075 D37 -0.09124 -0.00002 0.00000 -0.00190 -0.00197 -0.09321 D38 3.09396 -0.00005 0.00000 -0.00394 -0.00402 3.08994 D39 3.09358 0.00002 0.00000 0.00049 0.00048 3.09406 D40 -0.00441 -0.00002 0.00000 -0.00155 -0.00157 -0.00598 D41 0.18063 -0.00005 0.00000 -0.00440 -0.00447 0.17616 D42 2.54447 -0.00009 0.00000 -0.00299 -0.00304 2.54142 D43 -1.86125 -0.00005 0.00000 0.00310 0.00305 -1.85820 D44 -3.00259 -0.00002 0.00000 -0.00270 -0.00274 -3.00534 D45 -0.63875 -0.00006 0.00000 -0.00129 -0.00132 -0.64007 D46 1.23871 -0.00002 0.00000 0.00481 0.00478 1.24349 D47 -0.18792 0.00005 0.00000 0.00525 0.00523 -0.18269 D48 2.98561 0.00002 0.00000 0.00502 0.00505 2.99066 D49 -2.55113 0.00003 0.00000 -0.00224 -0.00228 -2.55341 D50 0.62240 0.00000 0.00000 -0.00247 -0.00247 0.61994 D51 1.85304 0.00001 0.00000 -0.00459 -0.00465 1.84839 D52 -1.25662 -0.00002 0.00000 -0.00483 -0.00484 -1.26145 D53 0.38875 0.00002 0.00000 0.00478 0.00481 0.39356 D54 -2.79794 0.00005 0.00000 0.00888 0.00891 -2.78904 D55 2.79161 -0.00005 0.00000 0.00210 0.00210 2.79370 D56 -0.39509 -0.00001 0.00000 0.00620 0.00619 -0.38889 D57 -1.55018 0.00000 0.00000 0.00344 0.00342 -1.54676 D58 1.54632 0.00004 0.00000 0.00754 0.00751 1.55383 Item Value Threshold Converged? Maximum Force 0.001572 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.713925 0.001800 NO RMS Displacement 0.148415 0.001200 NO Predicted change in Energy=-1.990572D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018360 -0.034644 -0.019272 2 6 0 -0.038072 -0.043177 1.466175 3 6 0 1.116910 0.325740 2.199878 4 6 0 1.173474 0.321458 3.613516 5 6 0 0.059583 -0.069736 4.332847 6 6 0 -1.207380 -0.361928 3.614983 7 6 0 -1.154532 -0.440289 2.137142 8 1 0 -2.037524 -0.793130 1.602677 9 7 0 -2.051281 -1.516056 4.262624 10 8 0 -1.850058 -1.747918 5.425226 11 8 0 -2.869483 -2.040255 3.523852 12 1 0 -1.869313 0.501261 3.839126 13 1 0 0.063847 -0.136400 5.416237 14 1 0 2.099929 0.583587 4.115942 15 1 0 2.015427 0.596024 1.643452 16 6 0 -0.963406 -1.097171 -0.457994 17 1 0 -1.981062 -0.714717 -0.214832 18 1 0 -0.861077 -1.260445 -1.534572 19 1 0 -0.807456 -2.068632 0.037162 20 6 0 -0.250613 1.319130 -0.702451 21 1 0 0.474699 2.089649 -0.406297 22 1 0 -0.166430 1.203965 -1.780547 23 1 0 -1.248467 1.712288 -0.507270 24 1 0 1.049743 -0.309470 -0.313271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486543 0.000000 3 C 2.502262 1.417181 0.000000 4 C 3.828609 2.492363 1.414776 0.000000 5 C 4.352456 2.868458 2.413276 1.382470 0.000000 6 C 3.849333 2.467035 2.806730 2.476990 1.485227 7 C 2.488041 1.361756 2.397954 2.859991 2.536238 8 H 2.726294 2.139830 3.399849 3.949213 3.517809 9 N 4.981228 3.747334 4.205302 3.767869 2.559788 10 O 6.005735 4.675845 4.848281 4.087341 2.767005 11 O 4.991577 4.029795 4.821013 4.683078 3.621718 12 H 4.328711 3.046433 3.411080 3.056432 2.071337 13 H 5.436652 3.952476 3.415769 2.165804 1.085448 14 H 4.670668 3.461957 2.168897 1.086031 2.153344 15 H 2.674074 2.157976 1.090870 2.159960 3.391373 16 C 1.511723 2.381087 3.662878 4.812064 5.005426 17 H 2.120950 2.655553 4.063349 5.067643 5.026093 18 H 2.138255 3.341192 4.513816 5.757137 6.057393 19 H 2.195965 2.595476 3.756799 4.735707 4.816663 20 C 1.540059 2.569824 3.358639 4.653058 5.232533 21 H 2.206956 2.884100 3.211846 4.446761 5.224438 22 H 2.161108 3.480380 4.273409 5.627618 6.248759 23 H 2.212411 2.905374 3.853073 4.978060 5.321027 24 H 1.107120 2.102541 2.593052 3.979075 4.756500 6 7 8 9 10 6 C 0.000000 7 C 1.480860 0.000000 8 H 2.219110 1.090791 0.000000 9 N 1.569592 2.545409 2.756471 0.000000 10 O 2.368752 3.606265 3.944445 1.202453 0.000000 11 O 2.363826 2.724686 2.436881 1.220665 2.177134 12 H 1.110626 2.072240 2.589487 2.069307 2.752252 13 H 2.216167 3.511304 4.403441 2.776336 2.502020 14 H 3.476097 3.944044 5.032928 4.654305 4.769962 15 H 3.897575 3.371396 4.284603 5.278168 5.893883 16 C 4.145992 2.683795 2.343616 4.862425 5.985140 17 H 3.923076 2.508036 1.820076 4.549142 5.735409 18 H 5.238815 3.773626 3.383008 5.923631 7.046595 19 H 3.984166 2.679902 2.364489 4.439253 5.497373 20 C 4.730919 3.460624 3.601154 5.994385 7.036578 21 H 5.001031 3.940059 4.319451 6.417204 7.357858 22 H 5.713786 4.362133 4.351504 6.889927 7.966893 23 H 4.614870 3.411059 3.369214 5.815376 6.894160 24 H 4.530842 3.298555 3.665515 5.657828 6.588499 11 12 13 14 15 11 O 0.000000 12 H 2.749371 0.000000 13 H 3.976206 2.575073 0.000000 14 H 5.650679 3.979734 2.520868 0.000000 15 H 5.860735 4.463313 4.310338 2.473965 0.000000 16 C 4.514160 4.673424 6.040275 5.755855 4.019507 17 H 4.064985 4.233871 6.018724 6.090623 4.598172 18 H 5.498132 5.744282 7.101599 6.640507 4.671252 19 H 4.050897 4.710288 5.781620 5.667768 4.201098 20 C 6.000465 4.890298 6.297285 5.411376 3.340821 21 H 6.609518 5.103036 6.247079 5.035895 2.967529 22 H 6.779979 5.913910 7.324159 6.347428 4.105346 23 H 5.741011 4.554469 6.342535 5.818919 4.065053 24 H 5.751475 5.140094 5.816287 4.638790 2.362462 16 17 18 19 20 16 C 0.000000 17 H 1.114011 0.000000 18 H 1.093686 1.814910 0.000000 19 H 1.101470 1.809402 1.768160 0.000000 20 C 2.531075 2.714546 2.778362 3.511983 0.000000 21 H 3.496662 3.732545 3.778946 4.374000 1.098857 22 H 2.771199 3.070129 2.572228 3.798009 1.087493 23 H 2.824313 2.551973 3.169000 3.845289 1.090129 24 H 2.166608 3.059362 2.459099 2.581984 2.120076 21 22 23 24 21 H 0.000000 22 H 1.756146 0.000000 23 H 1.766890 1.746549 0.000000 24 H 2.468826 2.433611 3.067069 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 -2.495236 -0.238594 -0.310157 2 6 0 -1.135774 0.334645 -0.128299 3 6 0 -0.931816 1.713776 -0.382860 4 6 0 0.328050 2.347037 -0.267490 5 6 0 1.429725 1.597187 0.100284 6 6 0 1.249173 0.173197 0.481798 7 6 0 -0.075111 -0.440193 0.230862 8 1 0 -0.184966 -1.516517 0.369731 9 7 0 2.445457 -0.752140 0.061945 10 8 0 3.507368 -0.217288 -0.117419 11 8 0 2.185836 -1.943350 0.001631 12 1 0 1.376791 0.153733 1.584896 13 1 0 2.426726 2.022476 0.157858 14 1 0 0.424573 3.401517 -0.508776 15 1 0 -1.784793 2.307481 -0.714435 16 6 0 -2.266870 -1.682957 -0.693525 17 1 0 -1.865916 -2.195997 0.210382 18 1 0 -3.217194 -2.129592 -0.999385 19 1 0 -1.561702 -1.807560 -1.530453 20 6 0 -3.456440 -0.102347 0.885379 21 1 0 -3.645847 0.946284 1.153678 22 1 0 -4.417845 -0.541315 0.629163 23 1 0 -3.107995 -0.615025 1.782112 24 1 0 -2.979874 0.314098 -1.138030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6129191 0.6154300 0.4757253 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 695.6749066959 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= 5.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.008356 0.008479 -0.014315 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) = -554.964223304 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0092 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 0.009718863 -0.008238675 -0.011511184 2 6 0.015503554 0.019120528 0.002787044 3 6 -0.001553022 0.001289372 0.009931048 4 6 -0.008146755 -0.003584622 0.004610012 5 6 0.004544074 0.001364726 -0.007908648 6 6 0.006585599 0.001899403 -0.002369512 7 6 -0.009400930 -0.002074493 0.018298145 8 1 0.003582573 0.002247629 0.009827543 9 7 -0.010931544 -0.007471751 -0.015136341 10 8 0.005839352 0.000793011 0.014204703 11 8 0.004829090 0.004511067 0.001766254 12 1 -0.000181892 0.001851958 0.000248445 13 1 -0.000449622 -0.000114093 0.000100494 14 1 -0.001081363 -0.000380834 0.000751233 15 1 -0.001577032 -0.000453605 0.000996616 16 6 -0.010690094 -0.002901087 -0.018653979 17 1 0.006961071 -0.010647662 -0.013594296 18 1 -0.006762537 -0.000316404 -0.000504770 19 1 -0.000823225 0.004139084 -0.001139885 20 6 0.002837489 0.006895347 0.004839994 21 1 -0.000889867 -0.001980382 0.000952899 22 1 0.001336814 -0.002447404 -0.004179245 23 1 -0.004165195 -0.000789005 0.003708418 24 1 -0.005085400 -0.002712107 0.001975014 ------------------------------------------------------------------- Cartesian Forces: Max 0.019120528 RMS 0.007021413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038507837 RMS 0.008423637 Search for a local minimum. Step number 31 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 31 30 ITU= 0 1 0 0 1 0 -1 -1 -1 1 1 -1 -1 -1 -1 0 1 1 1 1 ITU= 1 1 1 0 -1 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93843. Iteration 1 RMS(Cart)= 0.13619224 RMS(Int)= 0.00578060 Iteration 2 RMS(Cart)= 0.00956557 RMS(Int)= 0.00006283 Iteration 3 RMS(Cart)= 0.00005873 RMS(Int)= 0.00004384 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80916 0.03769 0.06295 0.00000 0.06295 2.87211 R2 2.85674 0.02402 0.04261 0.00000 0.04261 2.89935 R3 2.91029 -0.00074 0.01137 0.00000 0.01137 2.92166 R4 2.09215 -0.00459 -0.01599 0.00000 -0.01599 2.07616 R5 2.67808 0.00610 0.00732 0.00000 0.00731 2.68540 R6 2.57334 0.01974 0.02923 0.00000 0.02922 2.60256 R7 2.67354 -0.00051 0.00006 0.00000 0.00005 2.67359 R8 2.06144 -0.00192 -0.00382 0.00000 -0.00382 2.05762 R9 2.61249 -0.01479 -0.02551 0.00000 -0.02550 2.58699 R10 2.05230 -0.00067 -0.00160 0.00000 -0.00160 2.05070 R11 2.80667 -0.00902 -0.02473 0.00000 -0.02472 2.78195 R12 2.05120 0.00011 -0.00021 0.00000 -0.00021 2.05099 R13 2.79842 -0.00305 -0.01495 0.00000 -0.01495 2.78347 R14 2.96610 0.00208 0.03092 0.00000 0.03092 2.99701 R15 2.09878 0.00160 0.00524 0.00000 0.00524 2.10401 R16 2.06130 -0.00844 -0.01000 0.00000 -0.01000 2.05130 R17 2.27231 0.01455 0.01764 0.00000 0.01764 2.28994 R18 2.30672 -0.00624 -0.01530 0.00000 -0.01530 2.29143 R19 2.10518 -0.01299 -0.03211 0.00000 -0.03211 2.07307 R20 2.06677 -0.00009 -0.00003 0.00000 -0.00003 2.06674 R21 2.08148 -0.00428 -0.01145 0.00000 -0.01145 2.07003 R22 2.07654 -0.00172 -0.00534 0.00000 -0.00534 2.07120 R23 2.05506 0.00451 0.01168 0.00000 0.01168 2.06674 R24 2.06005 0.00419 0.01125 0.00000 0.01125 2.07130 A1 1.83518 0.03851 0.14543 0.00000 0.14539 1.98057 A2 2.02828 -0.02119 -0.12091 0.00000 -0.12088 1.90740 A3 1.87475 -0.00742 -0.01622 0.00000 -0.01622 1.85853 A4 1.95592 -0.01404 -0.00766 0.00000 -0.00789 1.94803 A5 1.93207 -0.00963 -0.04665 0.00000 -0.04662 1.88545 A6 1.83704 0.01245 0.04171 0.00000 0.04183 1.87888 A7 2.07705 -0.00872 0.01712 0.00000 0.01714 2.09419 A8 2.12370 0.02739 0.02892 0.00000 0.02895 2.15264 A9 2.08174 -0.01864 -0.04539 0.00000 -0.04539 2.03635 A10 2.15208 0.00820 0.01965 0.00000 0.01964 2.17172 A11 2.06202 -0.00408 -0.00694 0.00000 -0.00693 2.05508 A12 2.06859 -0.00412 -0.01296 0.00000 -0.01295 2.05564 A13 2.08122 0.00254 0.00590 0.00000 0.00590 2.08712 A14 2.08936 -0.00003 -0.00178 0.00000 -0.00178 2.08757 A15 2.11171 -0.00249 -0.00403 0.00000 -0.00403 2.10768 A16 2.08460 0.00017 -0.00723 0.00000 -0.00721 2.07739 A17 2.13359 0.00038 0.00789 0.00000 0.00788 2.14147 A18 2.06427 -0.00056 -0.00073 0.00000 -0.00074 2.06353 A19 2.05140 0.00369 0.00909 0.00000 0.00910 2.06050 A20 1.98654 -0.00411 -0.01198 0.00000 -0.01198 1.97455 A21 1.83171 -0.00058 0.00353 0.00000 0.00353 1.83525 A22 1.97366 0.00038 0.00152 0.00000 0.00152 1.97518 A23 1.83776 -0.00082 -0.00053 0.00000 -0.00053 1.83723 A24 1.73936 0.00124 -0.00221 0.00000 -0.00221 1.73715 A25 2.10081 0.00400 0.01746 0.00000 0.01745 2.11826 A26 2.11366 0.00475 0.01178 0.00000 0.01178 2.12544 A27 2.06827 -0.00875 -0.02925 0.00000 -0.02924 2.03903 A28 2.03841 -0.00537 -0.02416 0.00000 -0.02416 2.01424 A29 2.01134 -0.00055 0.00373 0.00000 0.00373 2.01507 A30 2.23258 0.00590 0.02024 0.00000 0.02024 2.25282 A31 1.86358 0.01543 0.09307 0.00000 0.09308 1.95665 A32 1.90693 0.00451 -0.00143 0.00000 -0.00143 1.90550 A33 1.97957 -0.00341 -0.02329 0.00000 -0.02328 1.95629 A34 1.93006 -0.01177 -0.06619 0.00000 -0.06619 1.86387 A35 1.91134 -0.00427 -0.01391 0.00000 -0.01389 1.89746 A36 1.87297 -0.00107 0.00730 0.00000 0.00731 1.88028 A37 1.96227 -0.00084 -0.00539 0.00000 -0.00537 1.95690 A38 1.91045 -0.00165 0.00554 0.00000 0.00554 1.91599 A39 1.97955 -0.00434 -0.04565 0.00000 -0.04563 1.93393 A40 1.86538 0.00178 0.01794 0.00000 0.01794 1.88332 A41 1.87868 0.00225 0.00654 0.00000 0.00658 1.88527 A42 1.86142 0.00339 0.02488 0.00000 0.02488 1.88630 D1 2.62925 0.00199 0.00422 0.00000 0.00403 2.63328 D2 -0.47192 0.00169 -0.03754 0.00000 -0.03768 -0.50960 D3 -1.48017 -0.00020 0.01652 0.00000 0.01669 -1.46348 D4 1.70184 -0.00050 -0.02525 0.00000 -0.02502 1.67682 D5 0.57063 -0.00264 -0.00923 0.00000 -0.00930 0.56134 D6 -2.53053 -0.00294 -0.05100 0.00000 -0.05101 -2.58154 D7 1.21001 -0.00256 0.00623 0.00000 0.00617 1.21618 D8 -2.98534 -0.00528 -0.01990 0.00000 -0.01996 -3.00530 D9 -0.89684 -0.00570 -0.02652 0.00000 -0.02657 -0.92341 D10 -1.00867 0.00570 0.06033 0.00000 0.06036 -0.94831 D11 1.07916 0.00298 0.03419 0.00000 0.03423 1.11339 D12 -3.11552 0.00256 0.02757 0.00000 0.02762 -3.08791 D13 -3.05371 0.00526 0.04309 0.00000 0.04310 -3.01061 D14 -0.96589 0.00254 0.01696 0.00000 0.01698 -0.94891 D15 1.12262 0.00212 0.01034 0.00000 0.01036 1.13297 D16 1.05538 -0.01294 -0.07092 0.00000 -0.07090 0.98448 D17 3.12568 -0.01233 -0.04813 0.00000 -0.04810 3.07758 D18 -1.08120 -0.01197 -0.04226 0.00000 -0.04222 -1.12342 D19 -3.11734 0.01145 0.02380 0.00000 0.02377 -3.09356 D20 -1.04703 0.01206 0.04659 0.00000 0.04657 -1.00047 D21 1.02927 0.01241 0.05246 0.00000 0.05245 1.08172 D22 -1.01613 -0.00016 -0.01118 0.00000 -0.01120 -1.02733 D23 1.05417 0.00045 0.01161 0.00000 0.01160 1.06577 D24 3.13048 0.00081 0.01748 0.00000 0.01748 -3.13523 D25 -3.11663 -0.00044 -0.02915 0.00000 -0.02918 3.13737 D26 -0.00960 -0.00074 -0.03705 0.00000 -0.03708 -0.04668 D27 -0.01448 0.00093 0.01143 0.00000 0.01146 -0.00302 D28 3.09255 0.00063 0.00353 0.00000 0.00356 3.09612 D29 -3.07848 -0.00003 0.03693 0.00000 0.03694 -3.04154 D30 0.03053 -0.00016 0.03600 0.00000 0.03602 0.06655 D31 0.10365 -0.00056 -0.00481 0.00000 -0.00483 0.09881 D32 -3.07053 -0.00069 -0.00574 0.00000 -0.00576 -3.07629 D33 0.00965 -0.00058 -0.00930 0.00000 -0.00930 0.00035 D34 3.10616 -0.00027 -0.00709 0.00000 -0.00709 3.09907 D35 -3.09726 -0.00029 -0.00151 0.00000 -0.00151 -3.09878 D36 -0.00075 0.00003 0.00070 0.00000 0.00070 -0.00005 D37 -0.09321 0.00012 0.00185 0.00000 0.00185 -0.09135 D38 3.08994 0.00041 0.00377 0.00000 0.00377 3.09371 D39 3.09406 -0.00027 -0.00045 0.00000 -0.00045 3.09361 D40 -0.00598 0.00002 0.00147 0.00000 0.00147 -0.00450 D41 0.17616 0.00059 0.00419 0.00000 0.00420 0.18036 D42 2.54142 0.00059 0.00286 0.00000 0.00286 2.54428 D43 -1.85820 -0.00002 -0.00286 0.00000 -0.00286 -1.86106 D44 -3.00534 0.00034 0.00257 0.00000 0.00258 -3.00276 D45 -0.64007 0.00033 0.00124 0.00000 0.00124 -0.63883 D46 1.24349 -0.00027 -0.00448 0.00000 -0.00448 1.23901 D47 -0.18269 -0.00085 -0.00491 0.00000 -0.00491 -0.18760 D48 2.99066 -0.00097 -0.00474 0.00000 -0.00474 2.98592 D49 -2.55341 0.00107 0.00214 0.00000 0.00214 -2.55126 D50 0.61994 0.00096 0.00232 0.00000 0.00232 0.62225 D51 1.84839 -0.00009 0.00436 0.00000 0.00437 1.85276 D52 -1.26145 -0.00021 0.00454 0.00000 0.00454 -1.25691 D53 0.39356 -0.00093 -0.00451 0.00000 -0.00452 0.38904 D54 -2.78904 -0.00124 -0.00836 0.00000 -0.00836 -2.79740 D55 2.79370 0.00068 -0.00197 0.00000 -0.00197 2.79174 D56 -0.38889 0.00037 -0.00581 0.00000 -0.00581 -0.39470 D57 -1.54676 0.00052 -0.00321 0.00000 -0.00320 -1.54996 D58 1.55383 0.00021 -0.00705 0.00000 -0.00705 1.54678 Item Value Threshold Converged? Maximum Force 0.038508 0.000450 NO RMS Force 0.008424 0.000300 NO Maximum Displacement 0.668807 0.001800 NO RMS Displacement 0.139303 0.001200 NO Predicted change in Energy=-1.416421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005237 -0.108289 -0.059280 2 6 0 -0.040559 -0.102520 1.459873 3 6 0 1.107988 0.280928 2.203645 4 6 0 1.168130 0.324868 3.616488 5 6 0 0.065090 -0.018661 4.350912 6 6 0 -1.195543 -0.314563 3.650582 7 6 0 -1.157522 -0.454178 2.184759 8 1 0 -2.060271 -0.817356 1.703657 9 7 0 -2.054172 -1.441892 4.362711 10 8 0 -1.820228 -1.607781 5.540070 11 8 0 -2.885559 -1.982582 3.665017 12 1 0 -1.849596 0.565386 3.844377 13 1 0 0.068012 -0.044833 5.435927 14 1 0 2.099449 0.591663 4.105457 15 1 0 2.014070 0.520630 1.649440 16 6 0 -0.933174 -1.142217 -0.695173 17 1 0 -1.989366 -0.874018 -0.568749 18 1 0 -0.744577 -1.184457 -1.771634 19 1 0 -0.774646 -2.147119 -0.289011 20 6 0 -0.279288 1.317863 -0.584151 21 1 0 0.417964 2.056173 -0.171814 22 1 0 -0.184069 1.337143 -1.673501 23 1 0 -1.297254 1.631812 -0.326116 24 1 0 1.035702 -0.366867 -0.339153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519854 0.000000 3 C 2.547229 1.421052 0.000000 4 C 3.879590 2.508900 1.414805 0.000000 5 C 4.411509 2.894184 2.405857 1.368974 0.000000 6 C 3.904805 2.485590 2.784689 2.448874 1.472146 7 C 2.550952 1.377218 2.381863 2.839968 2.525208 8 H 2.806608 2.156307 3.390292 3.922521 3.487554 9 N 5.057041 3.778231 4.198682 3.749870 2.552841 10 O 6.077295 4.699047 4.824251 4.045440 2.737485 11 O 5.073466 4.060951 4.817417 4.664663 3.610231 12 H 4.374103 3.066687 3.394145 3.035861 2.064875 13 H 5.495932 3.977955 3.411058 2.158077 1.085335 14 H 4.713883 3.472843 2.167128 1.085184 2.138074 15 H 2.711212 2.155400 1.088846 2.150167 3.374509 16 C 1.534270 2.553812 3.820318 5.015799 5.265158 17 H 2.196438 2.916911 4.314356 5.378041 5.399583 18 H 2.156969 3.479780 4.624088 5.913406 6.284920 19 H 2.194954 2.788882 3.956394 5.013783 5.173430 20 C 1.546077 2.500503 3.282008 4.552629 5.124426 21 H 2.206333 2.744559 3.044739 4.232187 4.988438 22 H 2.175045 3.451269 4.221050 5.553119 6.180117 23 H 2.189894 2.788718 3.742962 4.830150 5.143407 24 H 1.098659 2.112987 2.625011 4.017852 4.802088 6 7 8 9 10 6 C 0.000000 7 C 1.472949 0.000000 8 H 2.188852 1.085501 0.000000 9 N 1.585952 2.554024 2.731419 0.000000 10 O 2.373354 3.609445 3.924342 1.211786 0.000000 11 O 2.374585 2.741039 2.426063 1.212570 2.188889 12 H 1.113396 2.067078 2.557155 2.083192 2.756609 13 H 2.203811 3.498513 4.365343 2.758122 2.453386 14 H 3.447481 3.923101 5.005722 4.631857 4.718001 15 H 3.873465 3.360924 4.288753 5.269149 5.862506 16 C 4.431641 2.969467 2.670256 5.189281 6.315210 17 H 4.329654 2.906895 2.274219 4.964472 6.155054 18 H 5.510038 4.044363 3.734094 6.277858 7.402516 19 H 4.365296 3.021949 2.718791 4.875761 5.946622 20 C 4.630044 3.402688 3.600712 5.936153 6.959883 21 H 4.778547 3.786483 4.232755 6.237775 7.145606 22 H 5.665428 4.363784 4.423483 6.903346 7.961483 23 H 4.428640 3.267319 3.271177 5.657357 6.721652 24 H 4.571562 3.344844 3.736451 5.728048 6.652929 11 12 13 14 15 11 O 0.000000 12 H 2.756362 0.000000 13 H 3.951529 2.565662 0.000000 14 H 5.627702 3.957753 2.510381 0.000000 15 H 5.859606 4.443835 4.294692 2.458528 0.000000 16 C 4.850699 4.935914 6.308488 5.937103 4.116858 17 H 4.467309 4.644039 6.401289 6.380818 4.784653 18 H 5.897285 5.985198 7.342206 6.766335 4.713937 19 H 4.485238 5.059456 6.156671 5.922221 4.318728 20 C 5.978379 4.758566 6.182144 5.308313 3.299091 21 H 6.476580 4.847068 5.998622 4.823612 2.867475 22 H 6.842397 5.815201 7.246887 6.258319 4.066994 23 H 5.613885 4.339972 6.154367 5.679643 4.012781 24 H 5.832684 5.166814 5.864442 4.669572 2.387332 16 17 18 19 20 16 C 0.000000 17 H 1.097020 0.000000 18 H 1.093673 1.758636 0.000000 19 H 1.095412 1.781736 1.767991 0.000000 20 C 2.547918 2.780098 2.808596 3.512632 0.000000 21 H 3.511293 3.812980 3.796394 4.370780 1.096031 22 H 2.768666 3.060851 2.585008 3.795481 1.093673 23 H 2.822055 2.610953 3.213463 3.815077 1.096084 24 H 2.145785 3.075866 2.426901 2.539522 2.151172 21 22 23 24 21 H 0.000000 22 H 1.770455 0.000000 23 H 1.773658 1.772416 0.000000 24 H 2.506138 2.484347 3.072064 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 -2.542056 -0.216864 -0.307559 2 6 0 -1.131899 0.330637 -0.160401 3 6 0 -0.872924 1.704198 -0.416623 4 6 0 0.399296 2.312891 -0.304257 5 6 0 1.477911 1.559543 0.074088 6 6 0 1.266627 0.156940 0.468140 7 6 0 -0.055959 -0.441250 0.218115 8 1 0 -0.147457 -1.511285 0.376122 9 7 0 2.468677 -0.793146 0.058680 10 8 0 3.532216 -0.239639 -0.117216 11 8 0 2.205850 -1.976013 0.013141 12 1 0 1.389882 0.143781 1.574614 13 1 0 2.483303 1.963898 0.134396 14 1 0 0.516157 3.361621 -0.557503 15 1 0 -1.702230 2.321170 -0.758942 16 6 0 -2.584262 -1.699650 -0.699411 17 1 0 -2.244476 -2.351681 0.114748 18 1 0 -3.616917 -1.983338 -0.921364 19 1 0 -1.982277 -1.907446 -1.590681 20 6 0 -3.332226 0.050924 0.994083 21 1 0 -3.348137 1.115148 1.255732 22 1 0 -4.367253 -0.281259 0.873682 23 1 0 -2.894367 -0.498534 1.835377 24 1 0 -3.018538 0.360949 -1.111392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5948309 0.5976453 0.4667434 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 690.7706350621 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= 5.75D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Lowest energy guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000441 0.000546 -0.000894 Ang= -0.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.007914 -0.007935 0.013426 Ang= 2.00 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.975611136 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.001051462 0.000166779 -0.000291397 2 6 -0.000881356 0.001225377 0.000074245 3 6 0.000199516 -0.000071487 0.000334013 4 6 -0.000330053 -0.000163178 0.000142728 5 6 0.000304712 0.000080274 -0.000378433 6 6 -0.000038528 -0.000156684 0.000032718 7 6 -0.000088257 -0.000823459 0.000454034 8 1 0.000162735 0.000167102 0.000188524 9 7 -0.000280431 -0.000118274 -0.000811712 10 8 0.000196048 -0.000041359 0.000652885 11 8 0.000278315 0.000185459 0.000143566 12 1 0.000050940 0.000055625 0.000068197 13 1 0.000020533 0.000014973 0.000007724 14 1 -0.000070798 0.000050735 0.000049364 15 1 -0.000068388 -0.000012585 0.000001388 16 6 -0.000531305 0.000020183 -0.000769395 17 1 0.000368277 -0.000167072 0.000204063 18 1 -0.000195145 -0.000157530 0.000009236 19 1 -0.000076442 0.000044619 -0.000066838 20 6 0.000004940 -0.000124929 0.000334306 21 1 0.000078857 0.000002834 -0.000180800 22 1 0.000066486 0.000008468 -0.000081372 23 1 -0.000074654 0.000086530 -0.000217582 24 1 -0.000147464 -0.000272400 0.000100539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225377 RMS 0.000332111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976934 RMS 0.000220537 Search for a local minimum. Step number 32 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 31 30 32 ITU= 0 0 1 0 0 1 0 -1 -1 -1 1 1 -1 -1 -1 -1 0 1 1 1 ITU= 1 1 1 1 0 -1 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00182 0.00256 0.00412 0.00502 Eigenvalues --- 0.01509 0.01930 0.02033 0.02145 0.02152 Eigenvalues --- 0.02177 0.02352 0.03512 0.04263 0.04760 Eigenvalues --- 0.05247 0.05342 0.05510 0.05540 0.05767 Eigenvalues --- 0.05993 0.07104 0.07904 0.13915 0.14002 Eigenvalues --- 0.15178 0.15881 0.15964 0.15979 0.16007 Eigenvalues --- 0.16023 0.16111 0.16587 0.16728 0.17047 Eigenvalues --- 0.18467 0.19915 0.21175 0.21894 0.22910 Eigenvalues --- 0.23750 0.28609 0.28829 0.30152 0.32618 Eigenvalues --- 0.33897 0.34057 0.34064 0.34076 0.34194 Eigenvalues --- 0.34246 0.34515 0.35031 0.35089 0.35148 Eigenvalues --- 0.35426 0.36184 0.38621 0.42191 0.43592 Eigenvalues --- 0.45287 0.46268 0.47605 0.48198 0.78775 Eigenvalues --- 1.04607 RFO step: Lambda=-5.28810886D-04 EMin= 5.89605403D-06 Quartic linear search produced a step of -0.03038. Iteration 1 RMS(Cart)= 0.14551710 RMS(Int)= 0.03983058 Iteration 2 RMS(Cart)= 0.12322291 RMS(Int)= 0.00372252 Iteration 3 RMS(Cart)= 0.00613983 RMS(Int)= 0.00002846 Iteration 4 RMS(Cart)= 0.00000833 RMS(Int)= 0.00002788 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87211 0.00098 0.00013 -0.00670 -0.00658 2.86553 R2 2.89935 0.00069 0.00008 -0.01130 -0.01122 2.88813 R3 2.92166 0.00001 0.00002 0.00532 0.00535 2.92701 R4 2.07616 -0.00010 -0.00003 0.00345 0.00341 2.07958 R5 2.68540 0.00028 0.00001 0.00191 0.00192 2.68732 R6 2.60256 0.00048 0.00006 -0.00472 -0.00466 2.59791 R7 2.67359 -0.00011 0.00000 -0.00202 -0.00203 2.67157 R8 2.05762 -0.00006 -0.00001 0.00068 0.00067 2.05829 R9 2.58699 -0.00060 -0.00005 0.00230 0.00225 2.58923 R10 2.05070 -0.00003 0.00000 0.00005 0.00005 2.05075 R11 2.78195 -0.00019 -0.00005 0.00106 0.00101 2.78296 R12 2.05099 0.00001 0.00000 0.00010 0.00010 2.05108 R13 2.78347 0.00001 -0.00003 0.00164 0.00162 2.78509 R14 2.99701 -0.00013 0.00006 0.00671 0.00677 3.00379 R15 2.10401 0.00003 0.00001 -0.00160 -0.00159 2.10242 R16 2.05130 -0.00027 -0.00002 -0.00020 -0.00022 2.05108 R17 2.28994 0.00067 0.00004 -0.00133 -0.00130 2.28865 R18 2.29143 -0.00035 -0.00003 -0.00012 -0.00015 2.29128 R19 2.07307 -0.00037 -0.00006 0.00275 0.00269 2.07576 R20 2.06674 -0.00004 0.00000 -0.00038 -0.00038 2.06636 R21 2.07003 -0.00008 -0.00002 0.00183 0.00180 2.07183 R22 2.07120 -0.00001 -0.00001 0.00194 0.00192 2.07312 R23 2.06674 0.00009 0.00002 -0.00133 -0.00131 2.06544 R24 2.07130 0.00004 0.00002 -0.00228 -0.00226 2.06904 A1 1.98057 0.00008 0.00029 0.01427 0.01455 1.99511 A2 1.90740 0.00026 -0.00024 -0.00656 -0.00682 1.90058 A3 1.85853 -0.00013 -0.00003 -0.00491 -0.00506 1.85347 A4 1.94803 -0.00029 -0.00001 -0.00243 -0.00241 1.94562 A5 1.88545 0.00007 -0.00009 0.00665 0.00654 1.89198 A6 1.87888 0.00001 0.00008 -0.00808 -0.00803 1.87085 A7 2.09419 -0.00050 0.00003 -0.02131 -0.02130 2.07289 A8 2.15264 0.00092 0.00006 0.01784 0.01787 2.17051 A9 2.03635 -0.00041 -0.00009 0.00346 0.00336 2.03971 A10 2.17172 0.00020 0.00004 -0.00097 -0.00093 2.17079 A11 2.05508 -0.00013 -0.00001 -0.00026 -0.00028 2.05480 A12 2.05564 -0.00007 -0.00003 0.00100 0.00096 2.05660 A13 2.08712 0.00006 0.00001 -0.00164 -0.00163 2.08549 A14 2.08757 0.00005 0.00000 0.00122 0.00121 2.08879 A15 2.10768 -0.00011 -0.00001 0.00040 0.00039 2.10807 A16 2.07739 0.00009 -0.00001 0.00236 0.00234 2.07973 A17 2.14147 -0.00006 0.00002 -0.00213 -0.00211 2.13936 A18 2.06353 -0.00003 0.00000 -0.00004 -0.00005 2.06349 A19 2.06050 0.00008 0.00002 -0.00084 -0.00085 2.05965 A20 1.97455 -0.00014 -0.00002 -0.00301 -0.00305 1.97150 A21 1.83525 -0.00005 0.00001 0.00586 0.00584 1.84108 A22 1.97518 0.00003 0.00000 -0.00457 -0.00458 1.97059 A23 1.83723 0.00001 0.00000 0.00838 0.00836 1.84559 A24 1.73715 0.00007 0.00000 -0.00378 -0.00376 1.73339 A25 2.11826 -0.00001 0.00003 -0.00094 -0.00091 2.11735 A26 2.12544 0.00009 0.00002 -0.00113 -0.00114 2.12430 A27 2.03903 -0.00008 -0.00006 0.00241 0.00233 2.04135 A28 2.01424 -0.00006 -0.00005 0.00159 0.00154 2.01579 A29 2.01507 -0.00005 0.00001 -0.00171 -0.00170 2.01337 A30 2.25282 0.00012 0.00004 0.00008 0.00012 2.25294 A31 1.95665 -0.00018 0.00019 -0.00569 -0.00551 1.95114 A32 1.90550 0.00040 0.00000 -0.00090 -0.00091 1.90460 A33 1.95629 0.00004 -0.00005 0.00609 0.00605 1.96234 A34 1.86387 -0.00003 -0.00013 -0.00159 -0.00174 1.86213 A35 1.89746 -0.00006 -0.00003 0.00621 0.00618 1.90364 A36 1.88028 -0.00017 0.00001 -0.00451 -0.00449 1.87579 A37 1.95690 0.00006 -0.00001 0.00377 0.00376 1.96066 A38 1.91599 -0.00012 0.00001 0.00032 0.00033 1.91632 A39 1.93393 0.00027 -0.00009 -0.00224 -0.00233 1.93160 A40 1.88332 -0.00009 0.00004 -0.00248 -0.00244 1.88088 A41 1.88527 -0.00003 0.00001 -0.00356 -0.00355 1.88172 A42 1.88630 -0.00011 0.00005 0.00418 0.00423 1.89053 D1 2.63328 0.00014 0.00001 0.38602 0.38602 3.01930 D2 -0.50960 0.00048 -0.00007 0.37370 0.37363 -0.13597 D3 -1.46348 0.00002 0.00003 0.38821 0.38820 -1.07528 D4 1.67682 0.00036 -0.00006 0.37589 0.37581 2.05264 D5 0.56134 0.00010 -0.00002 0.37284 0.37284 0.93418 D6 -2.58154 0.00044 -0.00010 0.36052 0.36045 -2.22109 D7 1.21618 -0.00007 0.00001 0.07462 0.07461 1.29079 D8 -3.00530 0.00004 -0.00004 0.06858 0.06853 -2.93677 D9 -0.92341 0.00012 -0.00005 0.06618 0.06611 -0.85730 D10 -0.94831 -0.00025 0.00012 0.07429 0.07440 -0.87391 D11 1.11339 -0.00015 0.00007 0.06826 0.06832 1.18171 D12 -3.08791 -0.00006 0.00005 0.06586 0.06591 -3.02200 D13 -3.01061 -0.00014 0.00009 0.08144 0.08155 -2.92906 D14 -0.94891 -0.00003 0.00003 0.07541 0.07548 -0.87343 D15 1.13297 0.00005 0.00002 0.07301 0.07306 1.20604 D16 0.98448 0.00007 -0.00014 -0.02070 -0.02083 0.96365 D17 3.07758 -0.00008 -0.00010 -0.02116 -0.02124 3.05634 D18 -1.12342 -0.00012 -0.00009 -0.01717 -0.01724 -1.14066 D19 -3.09356 0.00016 0.00005 -0.00887 -0.00883 -3.10239 D20 -1.00047 0.00001 0.00009 -0.00932 -0.00923 -1.00970 D21 1.08172 -0.00004 0.00010 -0.00533 -0.00523 1.07649 D22 -1.02733 0.00008 -0.00002 -0.00719 -0.00721 -1.03454 D23 1.06577 -0.00007 0.00002 -0.00764 -0.00762 1.05815 D24 -3.13523 -0.00012 0.00003 -0.00365 -0.00362 -3.13885 D25 3.13737 0.00021 -0.00006 -0.01755 -0.01748 3.11989 D26 -0.04668 0.00023 -0.00007 -0.02412 -0.02410 -0.07077 D27 -0.00302 -0.00011 0.00002 -0.00604 -0.00603 -0.00905 D28 3.09612 -0.00009 0.00001 -0.01262 -0.01264 3.08347 D29 -3.04154 -0.00028 0.00007 0.01292 0.01312 -3.02841 D30 0.06655 -0.00025 0.00007 0.02535 0.02552 0.09207 D31 0.09881 0.00005 -0.00001 0.00095 0.00093 0.09974 D32 -3.07629 0.00008 -0.00001 0.01339 0.01333 -3.06296 D33 0.00035 0.00008 -0.00002 0.00239 0.00239 0.00274 D34 3.09907 0.00006 -0.00001 0.00177 0.00176 3.10083 D35 -3.09878 0.00007 0.00000 0.00899 0.00904 -3.08974 D36 -0.00005 0.00005 0.00000 0.00838 0.00841 0.00835 D37 -0.09135 -0.00001 0.00000 0.00599 0.00598 -0.08538 D38 3.09371 -0.00003 0.00001 0.00061 0.00060 3.09432 D39 3.09361 0.00001 0.00000 0.00659 0.00660 3.10021 D40 -0.00450 -0.00001 0.00000 0.00121 0.00122 -0.00328 D41 0.18036 -0.00002 0.00001 -0.01055 -0.01055 0.16980 D42 2.54428 -0.00004 0.00001 -0.02249 -0.02248 2.52180 D43 -1.86106 -0.00004 -0.00001 -0.02503 -0.02504 -1.88610 D44 -3.00276 -0.00001 0.00001 -0.00547 -0.00547 -3.00823 D45 -0.63883 -0.00003 0.00000 -0.01741 -0.01740 -0.65623 D46 1.23901 -0.00003 -0.00001 -0.01995 -0.01996 1.21905 D47 -0.18760 0.00001 -0.00001 0.00730 0.00731 -0.18029 D48 2.98592 -0.00003 -0.00001 -0.00448 -0.00447 2.98145 D49 -2.55126 0.00010 0.00000 0.01859 0.01858 -2.53268 D50 0.62225 0.00006 0.00000 0.00680 0.00681 0.62906 D51 1.85276 0.00000 0.00001 0.02044 0.02046 1.87322 D52 -1.25691 -0.00004 0.00001 0.00865 0.00869 -1.24823 D53 0.38904 -0.00003 -0.00001 -0.01621 -0.01624 0.37280 D54 -2.79740 -0.00001 -0.00002 -0.01693 -0.01696 -2.81436 D55 2.79174 -0.00002 0.00000 -0.02588 -0.02587 2.76586 D56 -0.39470 -0.00001 -0.00001 -0.02660 -0.02660 -0.42130 D57 -1.54996 0.00004 -0.00001 -0.01988 -0.01988 -1.56985 D58 1.54678 0.00005 -0.00001 -0.02060 -0.02061 1.52617 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 1.007984 0.001800 NO RMS Displacement 0.265352 0.001200 NO Predicted change in Energy=-5.039612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034088 -0.192168 -0.054575 2 6 0 -0.100835 -0.148225 1.459692 3 6 0 0.983511 0.429068 2.176078 4 6 0 1.033963 0.554327 3.583346 5 6 0 -0.013285 0.096832 4.339199 6 6 0 -1.216174 -0.416813 3.662432 7 6 0 -1.156421 -0.619330 2.203832 8 1 0 -1.991360 -1.138941 1.744549 9 7 0 -1.885706 -1.637375 4.429619 10 8 0 -1.609232 -1.729046 5.605171 11 8 0 -2.640308 -2.316426 3.766596 12 1 0 -2.001981 0.353084 3.828381 13 1 0 -0.008653 0.128459 5.424116 14 1 0 1.917226 0.973697 4.054144 15 1 0 1.851259 0.756417 1.604925 16 6 0 -1.166568 -0.980504 -0.711706 17 1 0 -2.117347 -0.431305 -0.680435 18 1 0 -0.928675 -1.136736 -1.767489 19 1 0 -1.308048 -1.967823 -0.256511 20 6 0 0.036219 1.257386 -0.595834 21 1 0 0.869319 1.824390 -0.162281 22 1 0 0.172211 1.241447 -1.680205 23 1 0 -0.889144 1.798505 -0.372965 24 1 0 0.919939 -0.679784 -0.305747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516374 0.000000 3 C 2.529279 1.422070 0.000000 4 C 3.864253 2.508236 1.413731 0.000000 5 C 4.403317 2.891242 2.404803 1.370162 0.000000 6 C 3.906909 2.483583 2.786284 2.452037 1.472680 7 C 2.557831 1.374753 2.383111 2.842237 2.525756 8 H 2.822081 2.153311 3.390388 3.924399 3.488858 9 N 5.062125 3.771445 4.192975 3.747559 2.553745 10 O 6.072544 4.686070 4.810244 4.035845 2.735610 11 O 5.089813 4.058549 4.816591 4.666376 3.612885 12 H 4.387169 3.078369 3.413069 3.052458 2.069182 13 H 5.488123 3.975136 3.409472 2.157972 1.085387 14 H 4.695577 3.473105 2.166928 1.085208 2.139397 15 H 2.684825 2.156419 1.089202 2.150107 3.374586 16 C 1.528334 2.558016 3.866397 5.064139 5.291725 17 H 2.188346 2.954082 4.302933 5.392777 5.468339 18 H 2.150946 3.475223 4.654022 5.945004 6.296926 19 H 2.194699 2.777347 4.112642 5.156622 5.201900 20 C 1.548906 2.493936 3.044170 4.353772 5.069901 21 H 2.212296 2.731888 2.725416 3.958521 4.901712 22 H 2.177266 3.444517 4.023567 5.377706 6.130072 23 H 2.189812 2.787441 3.446711 4.571512 5.085992 24 H 1.100465 2.107441 2.719016 4.081797 4.800996 6 7 8 9 10 6 C 0.000000 7 C 1.473804 0.000000 8 H 2.191041 1.085385 0.000000 9 N 1.589535 2.553899 2.732984 0.000000 10 O 2.377117 3.606330 3.924111 1.211100 0.000000 11 O 2.376454 2.743043 2.428225 1.212491 2.188262 12 H 1.112553 2.073577 2.562930 2.082531 2.765231 13 H 2.204305 3.499541 4.367682 2.762340 2.458650 14 H 3.450385 3.925392 5.007446 4.628280 4.705997 15 H 3.875429 3.361177 4.286911 5.260613 5.844185 16 C 4.410589 2.937841 2.595876 5.232768 6.376457 17 H 4.435405 3.045936 2.529262 5.255560 6.438257 18 H 5.484979 4.011355 3.669293 6.290525 7.427658 19 H 4.215707 2.809753 2.271167 4.733149 5.874269 20 C 4.743866 3.575274 3.915463 6.109715 7.076634 21 H 4.899052 3.959026 4.538813 6.376483 7.213434 22 H 5.763785 4.507050 4.698534 7.060637 8.066850 23 H 4.615086 3.543621 3.785147 5.988592 6.978557 24 H 4.514264 3.257746 3.590293 5.586798 6.514338 11 12 13 14 15 11 O 0.000000 12 H 2.745462 0.000000 13 H 3.956064 2.563237 0.000000 14 H 5.628384 3.974458 2.510031 0.000000 15 H 5.855712 4.466978 4.294161 2.459723 0.000000 16 C 4.900182 4.805077 6.341835 6.003500 4.182219 17 H 4.858317 4.577990 6.482705 6.377151 4.731109 18 H 5.911637 5.889424 7.359778 6.815020 4.762903 19 H 4.252273 4.749158 6.192927 6.134874 4.568113 20 C 6.242333 4.954362 6.125054 5.024039 2.896322 21 H 6.700740 5.131714 5.903799 4.427193 2.286437 22 H 7.087761 5.988390 7.193249 5.999961 3.721094 23 H 6.093866 4.580279 6.096759 5.306159 3.536638 24 H 5.651365 5.166764 5.860619 4.768357 2.565287 16 17 18 19 20 16 C 0.000000 17 H 1.098444 0.000000 18 H 1.093471 1.758482 0.000000 19 H 1.096366 1.787614 1.765697 0.000000 20 C 2.543280 2.738007 2.834716 3.510579 0.000000 21 H 3.509150 3.778468 3.818081 4.373865 1.097050 22 H 2.769004 3.006612 2.622083 3.810182 1.092981 23 H 2.813291 2.564191 3.249908 3.791342 1.094887 24 H 2.146799 3.070382 2.400598 2.573985 2.148892 21 22 23 24 21 H 0.000000 22 H 1.769146 0.000000 23 H 1.771229 1.773602 0.000000 24 H 2.508791 2.477774 3.069075 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 -2.504461 -0.351760 -0.368702 2 6 0 -1.114885 0.227546 -0.187390 3 6 0 -0.922542 1.621626 -0.391911 4 6 0 0.313329 2.288990 -0.231024 5 6 0 1.421496 1.575401 0.143277 6 6 0 1.277356 0.147872 0.475198 7 6 0 -0.011076 -0.504444 0.181045 8 1 0 -0.051806 -1.583824 0.287532 9 7 0 2.528678 -0.722806 0.024939 10 8 0 3.558918 -0.108110 -0.140944 11 8 0 2.328928 -1.915985 -0.056052 12 1 0 1.402298 0.085438 1.578949 13 1 0 2.403150 2.028314 0.239654 14 1 0 0.382380 3.350790 -0.444305 15 1 0 -1.774539 2.205445 -0.737767 16 6 0 -2.565486 -1.876871 -0.290489 17 1 0 -2.452780 -2.237128 0.741059 18 1 0 -3.546664 -2.214326 -0.635588 19 1 0 -1.810471 -2.358780 -0.922733 20 6 0 -3.460363 0.307336 0.656458 21 1 0 -3.457141 1.402089 0.585586 22 1 0 -4.483518 -0.035159 0.481933 23 1 0 -3.176637 0.037015 1.678811 24 1 0 -2.837985 -0.041646 -1.370509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6608819 0.5918643 0.4560246 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 690.7984931443 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= 5.73D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999576 0.027217 0.003421 -0.009795 Ang= 3.34 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) = -554.974769579 A.U. after 16 cycles NFock= 16 Conv=0.72D-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 0.003945671 0.002210709 -0.001526830 2 6 -0.001252410 0.003727518 0.000596991 3 6 0.001154512 -0.001662052 0.001693766 4 6 -0.000875281 -0.000606820 0.000692775 5 6 0.000619406 0.000288951 -0.000878580 6 6 0.000278617 -0.000791435 0.000231295 7 6 -0.000377921 -0.001496558 0.001005208 8 1 -0.000345424 0.001210814 0.000415282 9 7 -0.000568402 -0.000227844 -0.001499479 10 8 0.000398426 0.000103908 0.001286661 11 8 0.000467933 0.000352761 0.000080257 12 1 0.000105866 0.000246237 -0.000035100 13 1 0.000026892 0.000019514 0.000018326 14 1 -0.000160257 0.000110629 0.000089746 15 1 -0.000389937 -0.000214441 0.000839506 16 6 -0.001573699 -0.000459932 -0.001862207 17 1 0.000647998 -0.001184241 0.001897791 18 1 -0.000310456 -0.000384088 -0.000044855 19 1 0.000083761 0.000076992 -0.001342265 20 6 -0.000530975 -0.000932655 0.000489290 21 1 -0.000316971 -0.000259093 -0.001410398 22 1 0.000026748 0.000193634 -0.000382223 23 1 -0.000563315 0.000316379 -0.000588012 24 1 -0.000490781 -0.000638887 0.000233053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003945671 RMS 0.001047435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004603286 RMS 0.000919113 Search for a local minimum. Step number 33 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 32 33 DE= 8.42D-04 DEPred=-5.04D-04 R=-1.67D+00 Trust test=-1.67D+00 RLast= 9.53D-01 DXMaxT set to 7.07D-02 ITU= -1 0 0 1 0 0 1 0 -1 -1 -1 1 1 -1 -1 -1 -1 0 1 1 ITU= 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00112 0.00206 0.00287 0.00391 0.00502 Eigenvalues --- 0.00923 0.01563 0.02002 0.02073 0.02147 Eigenvalues --- 0.02160 0.02295 0.03531 0.04232 0.04727 Eigenvalues --- 0.04995 0.05257 0.05385 0.05537 0.05773 Eigenvalues --- 0.06117 0.07109 0.07905 0.12959 0.14012 Eigenvalues --- 0.15175 0.15882 0.15966 0.15979 0.16004 Eigenvalues --- 0.16021 0.16157 0.16593 0.16749 0.17132 Eigenvalues --- 0.18387 0.19884 0.21126 0.21782 0.22263 Eigenvalues --- 0.23815 0.28378 0.28689 0.29813 0.32158 Eigenvalues --- 0.33891 0.34055 0.34064 0.34067 0.34178 Eigenvalues --- 0.34256 0.34387 0.34854 0.35060 0.35147 Eigenvalues --- 0.35224 0.35445 0.38465 0.41775 0.42217 Eigenvalues --- 0.44855 0.46149 0.47562 0.47933 0.78028 Eigenvalues --- 1.04417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 RFO step: Lambda=-3.88769083D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.14527 0.85473 Iteration 1 RMS(Cart)= 0.12704003 RMS(Int)= 0.01132402 Iteration 2 RMS(Cart)= 0.02627234 RMS(Int)= 0.00058921 Iteration 3 RMS(Cart)= 0.00038260 RMS(Int)= 0.00053548 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00053548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86553 0.00460 0.00562 0.01893 0.02455 2.89008 R2 2.88813 0.00243 0.00959 0.01248 0.02207 2.91020 R3 2.92701 -0.00004 -0.00457 -0.00216 -0.00673 2.92028 R4 2.07958 -0.00019 -0.00292 0.00242 -0.00050 2.07908 R5 2.68732 0.00145 -0.00164 0.00464 0.00330 2.69062 R6 2.59791 0.00160 0.00398 0.00463 0.00896 2.60687 R7 2.67157 0.00016 0.00173 -0.00273 -0.00101 2.67056 R8 2.05829 -0.00082 -0.00058 -0.00098 -0.00156 2.05674 R9 2.58923 -0.00160 -0.00192 -0.00753 -0.00979 2.57944 R10 2.05075 -0.00005 -0.00004 -0.00047 -0.00051 2.05023 R11 2.78296 -0.00080 -0.00086 -0.00153 -0.00269 2.78027 R12 2.05108 0.00002 -0.00008 0.00022 0.00013 2.05122 R13 2.78509 -0.00023 -0.00138 0.00181 0.00043 2.78552 R14 3.00379 -0.00036 -0.00579 0.01648 0.01069 3.01448 R15 2.10242 0.00009 0.00136 -0.00249 -0.00113 2.10129 R16 2.05108 -0.00049 0.00019 -0.00586 -0.00567 2.04541 R17 2.28865 0.00133 0.00111 0.00205 0.00316 2.29180 R18 2.29128 -0.00053 0.00013 -0.00394 -0.00382 2.28746 R19 2.07576 -0.00110 -0.00230 -0.00352 -0.00582 2.06994 R20 2.06636 0.00003 0.00033 -0.00098 -0.00066 2.06570 R21 2.07183 -0.00064 -0.00154 0.00001 -0.00153 2.07030 R22 2.07312 -0.00093 -0.00165 0.00100 -0.00065 2.07248 R23 2.06544 0.00038 0.00112 0.00028 0.00140 2.06683 R24 2.06904 0.00051 0.00193 -0.00157 0.00036 2.06940 A1 1.99511 -0.00132 -0.01244 0.00852 -0.00393 1.99118 A2 1.90058 0.00283 0.00583 0.02571 0.03161 1.93219 A3 1.85347 -0.00010 0.00432 -0.01149 -0.00701 1.84646 A4 1.94562 -0.00173 0.00206 -0.01257 -0.01064 1.93498 A5 1.89198 0.00016 -0.00559 0.00468 -0.00101 1.89097 A6 1.87085 0.00030 0.00686 -0.01691 -0.01005 1.86080 A7 2.07289 0.00347 0.01821 -0.02638 -0.01135 2.06154 A8 2.17051 -0.00151 -0.01527 0.03572 0.01691 2.18742 A9 2.03971 -0.00195 -0.00287 -0.00785 -0.01245 2.02726 A10 2.17079 0.00056 0.00080 0.00504 0.00640 2.17720 A11 2.05480 0.00022 0.00024 -0.00429 -0.00434 2.05045 A12 2.05660 -0.00078 -0.00082 -0.00122 -0.00230 2.05430 A13 2.08549 0.00041 0.00139 -0.00087 0.00044 2.08594 A14 2.08879 -0.00006 -0.00104 0.00415 0.00315 2.09194 A15 2.10807 -0.00035 -0.00033 -0.00348 -0.00377 2.10430 A16 2.07973 0.00002 -0.00200 0.00508 0.00268 2.08241 A17 2.13936 -0.00003 0.00181 -0.00478 -0.00280 2.13656 A18 2.06349 0.00002 0.00004 0.00019 0.00041 2.06389 A19 2.05965 0.00029 0.00073 -0.00093 -0.00030 2.05935 A20 1.97150 -0.00018 0.00261 -0.01024 -0.00780 1.96370 A21 1.84108 -0.00015 -0.00499 0.01243 0.00758 1.84867 A22 1.97059 -0.00005 0.00392 -0.01097 -0.00708 1.96351 A23 1.84559 -0.00013 -0.00715 0.01778 0.01067 1.85626 A24 1.73339 0.00020 0.00322 -0.00275 0.00047 1.73386 A25 2.11735 0.00067 0.00078 0.00331 0.00483 2.12218 A26 2.12430 0.00007 0.00097 0.00172 0.00233 2.12663 A27 2.04135 -0.00074 -0.00199 -0.00472 -0.00705 2.03430 A28 2.01579 -0.00016 -0.00132 -0.00043 -0.00175 2.01404 A29 2.01337 -0.00018 0.00145 -0.00495 -0.00350 2.00987 A30 2.25294 0.00034 -0.00011 0.00539 0.00528 2.25822 A31 1.95114 -0.00066 0.00471 -0.02052 -0.01584 1.93530 A32 1.90460 0.00072 0.00077 0.02643 0.02718 1.93178 A33 1.96234 0.00084 -0.00517 0.00519 -0.00013 1.96221 A34 1.86213 0.00055 0.00149 0.00337 0.00495 1.86708 A35 1.90364 -0.00053 -0.00529 -0.00605 -0.01150 1.89215 A36 1.87579 -0.00094 0.00384 -0.00791 -0.00420 1.87159 A37 1.96066 0.00091 -0.00322 0.00577 0.00240 1.96306 A38 1.91632 -0.00017 -0.00028 -0.01277 -0.01303 1.90329 A39 1.93160 0.00039 0.00199 0.01765 0.01955 1.95115 A40 1.88088 -0.00068 0.00209 -0.01073 -0.00869 1.87218 A41 1.88172 -0.00010 0.00303 0.00594 0.00875 1.89047 A42 1.89053 -0.00042 -0.00362 -0.00672 -0.01025 1.88028 D1 3.01930 -0.00140 -0.32994 0.06329 -0.26695 2.75234 D2 -0.13597 -0.00040 -0.31935 0.19765 -0.12148 -0.25745 D3 -1.07528 -0.00242 -0.33181 0.07346 -0.25855 -1.33384 D4 2.05264 -0.00142 -0.32122 0.20782 -0.11308 1.93956 D5 0.93418 -0.00075 -0.31868 0.06029 -0.25868 0.67550 D6 -2.22109 0.00025 -0.30809 0.19465 -0.11320 -2.33429 D7 1.29079 -0.00029 -0.06377 -0.12964 -0.19335 1.09744 D8 -2.93677 0.00045 -0.05857 -0.12108 -0.17972 -3.11649 D9 -0.85730 0.00028 -0.05651 -0.11011 -0.16664 -1.02394 D10 -0.87391 -0.00166 -0.06359 -0.16070 -0.22419 -1.09810 D11 1.18171 -0.00092 -0.05840 -0.15214 -0.21056 0.97116 D12 -3.02200 -0.00109 -0.05633 -0.14117 -0.19748 3.06371 D13 -2.92906 -0.00112 -0.06971 -0.13560 -0.20526 -3.13432 D14 -0.87343 -0.00038 -0.06451 -0.12704 -0.19163 -1.06507 D15 1.20604 -0.00055 -0.06245 -0.11607 -0.17855 1.02749 D16 0.96365 0.00121 0.01781 -0.05206 -0.03424 0.92941 D17 3.05634 0.00084 0.01815 -0.07054 -0.05238 3.00396 D18 -1.14066 0.00045 0.01474 -0.07593 -0.06131 -1.20197 D19 -3.10239 0.00037 0.00754 -0.03083 -0.02326 -3.12565 D20 -1.00970 -0.00001 0.00789 -0.04930 -0.04140 -1.05110 D21 1.07649 -0.00040 0.00447 -0.05470 -0.05033 1.02616 D22 -1.03454 -0.00023 0.00617 -0.04266 -0.03640 -1.07094 D23 1.05815 -0.00061 0.00651 -0.06113 -0.05453 1.00362 D24 -3.13885 -0.00100 0.00310 -0.06653 -0.06346 3.08087 D25 3.11989 0.00069 0.01494 0.07110 0.08443 -3.07887 D26 -0.07077 0.00059 0.02060 0.05945 0.07869 0.00792 D27 -0.00905 -0.00023 0.00515 -0.05359 -0.04796 -0.05701 D28 3.08347 -0.00033 0.01081 -0.06524 -0.05369 3.02978 D29 -3.02841 -0.00087 -0.01122 -0.10648 -0.11860 3.13617 D30 0.09207 -0.00122 -0.02181 -0.08839 -0.11088 -0.01881 D31 0.09974 0.00015 -0.00080 0.02540 0.02433 0.12407 D32 -3.06296 -0.00020 -0.01139 0.04350 0.03205 -3.03091 D33 0.00274 0.00017 -0.00204 0.03546 0.03325 0.03599 D34 3.10083 0.00014 -0.00150 0.03015 0.02870 3.12953 D35 -3.08974 0.00025 -0.00772 0.04720 0.03905 -3.05069 D36 0.00835 0.00021 -0.00718 0.04189 0.03450 0.04285 D37 -0.08538 0.00001 -0.00511 0.01086 0.00592 -0.07946 D38 3.09432 -0.00001 -0.00052 -0.00415 -0.00452 3.08980 D39 3.10021 0.00003 -0.00564 0.01603 0.01033 3.11054 D40 -0.00328 0.00002 -0.00104 0.00102 -0.00011 -0.00339 D41 0.16980 -0.00007 0.00902 -0.03596 -0.02685 0.14295 D42 2.52180 -0.00003 0.01921 -0.06649 -0.04733 2.47448 D43 -1.88610 0.00004 0.02141 -0.06743 -0.04610 -1.93220 D44 -3.00823 -0.00005 0.00468 -0.02172 -0.01692 -3.02515 D45 -0.65623 -0.00002 0.01487 -0.05225 -0.03740 -0.69363 D46 1.21905 0.00006 0.01706 -0.05319 -0.03617 1.18288 D47 -0.18029 -0.00008 -0.00624 0.01713 0.01064 -0.16966 D48 2.98145 0.00025 0.00382 -0.00021 0.00320 2.98465 D49 -2.53268 -0.00006 -0.01588 0.04734 0.03142 -2.50126 D50 0.62906 0.00027 -0.00582 0.03000 0.02399 0.65305 D51 1.87322 -0.00021 -0.01749 0.04580 0.02829 1.90151 D52 -1.24823 0.00012 -0.00743 0.02846 0.02085 -1.22737 D53 0.37280 -0.00007 0.01388 -0.02438 -0.01044 0.36236 D54 -2.81436 -0.00003 0.01450 -0.02413 -0.00956 -2.82393 D55 2.76586 0.00013 0.02211 -0.04866 -0.02658 2.73929 D56 -0.42130 0.00017 0.02273 -0.04840 -0.02570 -0.44700 D57 -1.56985 0.00006 0.01700 -0.03361 -0.01664 -1.58649 D58 1.52617 0.00010 0.01762 -0.03336 -0.01577 1.51041 Item Value Threshold Converged? Maximum Force 0.004603 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.609587 0.001800 NO RMS Displacement 0.147562 0.001200 NO Predicted change in Energy=-1.625538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022843 -0.122957 -0.045297 2 6 0 -0.134245 -0.036247 1.477538 3 6 0 1.012089 0.381429 2.211509 4 6 0 1.087921 0.441268 3.621401 5 6 0 0.019166 0.040475 4.369938 6 6 0 -1.227525 -0.350980 3.693830 7 6 0 -1.210141 -0.469033 2.224635 8 1 0 -2.088969 -0.900895 1.763427 9 7 0 -1.940148 -1.592530 4.397647 10 8 0 -1.622222 -1.789264 5.551351 11 8 0 -2.756037 -2.171611 3.716302 12 1 0 -1.967768 0.442813 3.935445 13 1 0 0.042860 0.022077 5.454980 14 1 0 2.007481 0.761681 4.099765 15 1 0 1.909304 0.625321 1.645746 16 6 0 -1.056061 -1.059492 -0.698749 17 1 0 -2.075360 -0.697435 -0.526225 18 1 0 -0.910544 -1.099497 -1.781405 19 1 0 -0.985469 -2.086390 -0.323592 20 6 0 -0.078863 1.285661 -0.678343 21 1 0 0.658473 1.970720 -0.242688 22 1 0 0.143119 1.206165 -1.746346 23 1 0 -1.070994 1.737912 -0.576663 24 1 0 0.982595 -0.520054 -0.249875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529365 0.000000 3 C 2.533507 1.423815 0.000000 4 C 3.872572 2.513534 1.413197 0.000000 5 C 4.418458 2.897481 2.400200 1.364983 0.000000 6 C 3.935012 2.491238 2.783805 2.448303 1.471256 7 C 2.584964 1.379496 2.379447 2.839135 2.524503 8 H 2.854040 2.156454 3.385512 3.917409 3.481997 9 N 5.057219 3.769660 4.170302 3.729355 2.550761 10 O 6.054508 4.677937 4.775568 4.005603 2.727240 11 O 5.081040 4.055322 4.793870 4.648888 3.608645 12 H 4.466446 3.103645 3.443149 3.071785 2.073299 13 H 5.502581 3.981810 3.404210 2.151717 1.085457 14 H 4.699610 3.478470 2.168158 1.084937 2.132260 15 H 2.674460 2.154544 1.088378 2.147500 3.366881 16 C 1.540013 2.575462 3.850078 5.051003 5.296945 17 H 2.184982 2.867083 4.265147 5.339081 5.376241 18 H 2.180761 3.514805 4.672582 5.963064 6.324786 19 H 2.204352 2.858626 4.062894 5.123570 5.249959 20 C 1.545344 2.529492 3.218549 4.534554 5.200503 21 H 2.210574 2.759619 2.945161 4.177898 5.040920 22 H 2.165104 3.466114 4.135204 5.503673 6.227610 23 H 2.200865 2.871390 3.735396 4.895502 5.342153 24 H 1.100201 2.113140 2.621441 3.990240 4.752374 6 7 8 9 10 6 C 0.000000 7 C 1.474032 0.000000 8 H 2.184250 1.082384 0.000000 9 N 1.595192 2.552868 2.727568 0.000000 10 O 2.382191 3.602757 3.918599 1.212770 0.000000 11 O 2.377299 2.741101 2.423514 1.210472 2.190691 12 H 1.111956 2.081425 2.556932 2.087347 2.777179 13 H 2.203338 3.499475 4.361666 2.767169 2.462264 14 H 3.445005 3.922227 5.000354 4.605955 4.667887 15 H 3.871370 3.356138 4.281282 5.225907 5.792724 16 C 4.452655 2.986396 2.674764 5.199904 6.317979 17 H 4.318301 2.892751 2.298715 5.006396 6.191475 18 H 5.535247 4.066400 3.740851 6.283618 7.399431 19 H 4.382912 3.026514 2.641734 4.842046 5.916815 20 C 4.807693 3.575755 3.844970 6.124871 7.116615 21 H 4.944032 3.941040 4.451866 6.401742 7.273922 22 H 5.822274 4.517333 4.662663 7.065504 8.083651 23 H 4.756583 3.568927 3.670912 6.049053 7.092064 24 H 4.523939 3.306645 3.692280 5.593934 6.484612 11 12 13 14 15 11 O 0.000000 12 H 2.739453 0.000000 13 H 3.958420 2.555118 0.000000 14 H 5.607348 3.991402 2.498672 0.000000 15 H 5.820262 4.506409 4.284598 2.459764 0.000000 16 C 4.859980 4.956197 6.343958 5.977265 4.138677 17 H 4.542638 4.606326 6.385873 6.340221 4.727018 18 H 5.897463 6.014883 7.384591 6.824003 4.761503 19 H 4.411681 5.049869 6.236585 6.052714 4.428474 20 C 6.199427 5.056223 6.263315 5.240010 3.128938 21 H 6.670187 5.166085 6.053066 4.705156 2.634551 22 H 7.046631 6.109116 7.298713 6.152270 3.868214 23 H 6.045932 4.779184 6.369103 5.683222 3.880611 24 H 5.695224 5.210438 5.807098 4.648936 2.400845 16 17 18 19 20 16 C 0.000000 17 H 1.095364 0.000000 18 H 1.093124 1.758956 0.000000 19 H 1.095557 1.777110 1.762042 0.000000 20 C 2.540684 2.818121 2.756341 3.509773 0.000000 21 H 3.511383 3.830573 3.775672 4.378269 1.096708 22 H 2.769241 3.167655 2.535254 3.760167 1.093721 23 H 2.800107 2.634808 3.086752 3.833621 1.095077 24 H 2.156061 3.075536 2.503061 2.516370 2.137962 21 22 23 24 21 H 0.000000 22 H 1.763838 0.000000 23 H 1.776738 1.767763 0.000000 24 H 2.511785 2.433922 3.069598 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 -2.517343 -0.271081 -0.346672 2 6 0 -1.117125 0.285312 -0.084428 3 6 0 -0.869845 1.653038 -0.393340 4 6 0 0.385651 2.291031 -0.275773 5 6 0 1.472877 1.567796 0.121784 6 6 0 1.297176 0.161644 0.517338 7 6 0 -0.019769 -0.461022 0.292143 8 1 0 -0.082831 -1.530072 0.449342 9 7 0 2.501526 -0.764600 0.031282 10 8 0 3.535248 -0.183242 -0.222204 11 8 0 2.264069 -1.951452 0.015845 12 1 0 1.475579 0.128816 1.614398 13 1 0 2.467489 1.998220 0.182591 14 1 0 0.487114 3.337318 -0.544245 15 1 0 -1.697405 2.234821 -0.794884 16 6 0 -2.565159 -1.801758 -0.509094 17 1 0 -2.247639 -2.302279 0.412037 18 1 0 -3.584530 -2.136093 -0.718906 19 1 0 -1.932187 -2.154853 -1.330627 20 6 0 -3.504962 0.197663 0.745563 21 1 0 -3.503976 1.287044 0.872114 22 1 0 -4.519148 -0.095005 0.459211 23 1 0 -3.286558 -0.261647 1.715371 24 1 0 -2.850139 0.187753 -1.289626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6364319 0.5884801 0.4572566 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 689.2670274837 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= 5.91D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.010750 0.000418 0.006028 Ang= -1.41 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) = -554.974930271 A.U. after 15 cycles NFock= 15 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 -0.002978152 0.000428366 -0.002303177 2 6 0.003464466 -0.006118026 -0.000482931 3 6 -0.000733926 0.000563339 -0.001034402 4 6 0.001458225 0.001500985 -0.000423100 5 6 -0.001853297 -0.000585978 0.001897367 6 6 -0.000011080 0.000249381 0.000450558 7 6 0.002221698 0.002201097 -0.002371110 8 1 -0.001460254 -0.000917657 -0.001206629 9 7 0.001247621 0.001531482 0.001008938 10 8 -0.000851818 -0.000057621 -0.001628519 11 8 -0.000911762 -0.001139384 -0.000038807 12 1 0.000109945 0.000018395 -0.000231554 13 1 -0.000081608 -0.000193909 -0.000096823 14 1 0.000429905 -0.000040232 -0.000376599 15 1 0.000039846 0.000832461 -0.000024961 16 6 0.000304453 0.000508578 0.004428284 17 1 -0.001287899 -0.000069647 -0.000801296 18 1 0.001601971 0.001439356 0.000256771 19 1 0.000277362 0.000216595 0.000935683 20 6 0.000898134 0.000885374 -0.000405456 21 1 -0.000538151 -0.000036985 0.000475064 22 1 -0.000199262 0.000117735 -0.000184413 23 1 -0.000262371 -0.000240305 0.001215297 24 1 -0.000884048 -0.001093401 0.000941817 ------------------------------------------------------------------- Cartesian Forces: Max 0.006118026 RMS 0.001415963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005081511 RMS 0.001179067 Search for a local minimum. Step number 34 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 31 30 34 32 DE= 6.81D-04 DEPred=-1.63D-03 R=-4.19D-01 Trust test=-4.19D-01 RLast= 7.01D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 1 0 0 1 0 -1 -1 -1 1 1 -1 -1 -1 -1 0 1 ITU= 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75244. Iteration 1 RMS(Cart)= 0.11952196 RMS(Int)= 0.00399178 Iteration 2 RMS(Cart)= 0.00796874 RMS(Int)= 0.00011228 Iteration 3 RMS(Cart)= 0.00002284 RMS(Int)= 0.00011160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89008 -0.00488 -0.01352 0.00000 -0.01352 2.87656 R2 2.91020 -0.00393 -0.00817 0.00000 -0.00817 2.90204 R3 2.92028 0.00021 0.00104 0.00000 0.00104 2.92132 R4 2.07908 -0.00058 -0.00219 0.00000 -0.00219 2.07689 R5 2.69062 -0.00054 -0.00393 0.00000 -0.00397 2.68665 R6 2.60687 -0.00328 -0.00324 0.00000 -0.00330 2.60357 R7 2.67056 0.00077 0.00229 0.00000 0.00230 2.67285 R8 2.05674 0.00023 0.00067 0.00000 0.00067 2.05740 R9 2.57944 0.00300 0.00567 0.00000 0.00573 2.58517 R10 2.05023 0.00018 0.00035 0.00000 0.00035 2.05059 R11 2.78027 0.00051 0.00127 0.00000 0.00130 2.78157 R12 2.05122 -0.00009 -0.00017 0.00000 -0.00017 2.05104 R13 2.78552 -0.00015 -0.00154 0.00000 -0.00154 2.78397 R14 3.01448 -0.00032 -0.01314 0.00000 -0.01314 3.00134 R15 2.10129 -0.00011 0.00205 0.00000 0.00205 2.10334 R16 2.04541 0.00207 0.00443 0.00000 0.00443 2.04984 R17 2.29180 -0.00177 -0.00140 0.00000 -0.00140 2.29040 R18 2.28746 0.00119 0.00298 0.00000 0.00298 2.29044 R19 2.06994 0.00104 0.00236 0.00000 0.00236 2.07229 R20 2.06570 -0.00009 0.00078 0.00000 0.00078 2.06649 R21 2.07030 0.00013 -0.00021 0.00000 -0.00021 2.07010 R22 2.07248 -0.00019 -0.00096 0.00000 -0.00096 2.07152 R23 2.06683 0.00013 -0.00007 0.00000 -0.00007 2.06677 R24 2.06940 0.00025 0.00143 0.00000 0.00143 2.07083 A1 1.99118 -0.00163 -0.00799 0.00000 -0.00799 1.98320 A2 1.93219 -0.00098 -0.01865 0.00000 -0.01866 1.91353 A3 1.84646 0.00049 0.00908 0.00000 0.00906 1.85552 A4 1.93498 0.00202 0.00982 0.00000 0.00987 1.94485 A5 1.89097 -0.00039 -0.00416 0.00000 -0.00413 1.88684 A6 1.86080 0.00056 0.01360 0.00000 0.01359 1.87439 A7 2.06154 0.00354 0.02457 0.00000 0.02507 2.08661 A8 2.18742 -0.00508 -0.02617 0.00000 -0.02564 2.16178 A9 2.02726 0.00171 0.00684 0.00000 0.00713 2.03439 A10 2.17720 -0.00086 -0.00412 0.00000 -0.00418 2.17301 A11 2.05045 0.00060 0.00348 0.00000 0.00353 2.05398 A12 2.05430 0.00029 0.00101 0.00000 0.00104 2.05534 A13 2.08594 -0.00047 0.00089 0.00000 0.00092 2.08686 A14 2.09194 -0.00029 -0.00328 0.00000 -0.00330 2.08864 A15 2.10430 0.00076 0.00254 0.00000 0.00253 2.10683 A16 2.08241 -0.00061 -0.00378 0.00000 -0.00371 2.07870 A17 2.13656 0.00045 0.00370 0.00000 0.00367 2.14023 A18 2.06389 0.00015 -0.00027 0.00000 -0.00030 2.06360 A19 2.05935 -0.00003 0.00086 0.00000 0.00092 2.06028 A20 1.96370 0.00078 0.00817 0.00000 0.00824 1.97194 A21 1.84867 -0.00012 -0.01010 0.00000 -0.01014 1.83853 A22 1.96351 -0.00056 0.00878 0.00000 0.00879 1.97231 A23 1.85626 -0.00003 -0.01432 0.00000 -0.01432 1.84194 A24 1.73386 -0.00009 0.00247 0.00000 0.00246 1.73632 A25 2.12218 0.00025 -0.00295 0.00000 -0.00305 2.11913 A26 2.12663 -0.00051 -0.00090 0.00000 -0.00083 2.12581 A27 2.03430 0.00025 0.00356 0.00000 0.00362 2.03792 A28 2.01404 0.00014 0.00015 0.00000 0.00015 2.01419 A29 2.00987 0.00091 0.00391 0.00000 0.00391 2.01378 A30 2.25822 -0.00105 -0.00407 0.00000 -0.00407 2.25416 A31 1.93530 0.00207 0.01607 0.00000 0.01606 1.95136 A32 1.93178 -0.00326 -0.01977 0.00000 -0.01977 1.91201 A33 1.96221 -0.00084 -0.00445 0.00000 -0.00443 1.95778 A34 1.86708 0.00044 -0.00241 0.00000 -0.00244 1.86464 A35 1.89215 -0.00015 0.00400 0.00000 0.00401 1.89615 A36 1.87159 0.00183 0.00654 0.00000 0.00657 1.87816 A37 1.96306 -0.00011 -0.00464 0.00000 -0.00462 1.95845 A38 1.90329 0.00070 0.00956 0.00000 0.00955 1.91285 A39 1.95115 -0.00141 -0.01296 0.00000 -0.01294 1.93821 A40 1.87218 0.00020 0.00838 0.00000 0.00838 1.88057 A41 1.89047 0.00018 -0.00392 0.00000 -0.00388 1.88660 A42 1.88028 0.00053 0.00453 0.00000 0.00452 1.88480 D1 2.75234 0.00057 -0.08959 0.00000 -0.08953 2.66282 D2 -0.25745 -0.00125 -0.18973 0.00000 -0.18974 -0.44718 D3 -1.33384 0.00120 -0.09755 0.00000 -0.09754 -1.43138 D4 1.93956 -0.00062 -0.19769 0.00000 -0.19775 1.74181 D5 0.67550 0.00165 -0.08590 0.00000 -0.08587 0.58963 D6 -2.33429 -0.00017 -0.18604 0.00000 -0.18608 -2.52037 D7 1.09744 0.00043 0.08935 0.00000 0.08934 1.18678 D8 -3.11649 0.00021 0.08366 0.00000 0.08369 -3.03280 D9 -1.02394 -0.00028 0.07564 0.00000 0.07564 -0.94830 D10 -1.09810 0.00138 0.11271 0.00000 0.11269 -0.98540 D11 0.97116 0.00116 0.10702 0.00000 0.10704 1.07820 D12 3.06371 0.00067 0.09900 0.00000 0.09899 -3.12048 D13 -3.13432 -0.00021 0.09308 0.00000 0.09306 -3.04126 D14 -1.06507 -0.00042 0.08740 0.00000 0.08741 -0.97766 D15 1.02749 -0.00091 0.07937 0.00000 0.07936 1.10685 D16 0.92941 0.00016 0.04144 0.00000 0.04143 0.97084 D17 3.00396 0.00081 0.05539 0.00000 0.05539 3.05935 D18 -1.20197 0.00106 0.05910 0.00000 0.05912 -1.14285 D19 -3.12565 -0.00119 0.02414 0.00000 0.02415 -3.10150 D20 -1.05110 -0.00054 0.03810 0.00000 0.03811 -1.01299 D21 1.02616 -0.00029 0.04181 0.00000 0.04184 1.06800 D22 -1.07094 -0.00024 0.03281 0.00000 0.03278 -1.03815 D23 1.00362 0.00041 0.04677 0.00000 0.04674 1.05036 D24 3.08087 0.00066 0.05048 0.00000 0.05047 3.13134 D25 -3.07887 -0.00085 -0.05037 0.00000 -0.04987 -3.12874 D26 0.00792 -0.00038 -0.04108 0.00000 -0.04067 -0.03275 D27 -0.05701 0.00026 0.04062 0.00000 0.04054 -0.01647 D28 3.02978 0.00073 0.04991 0.00000 0.04973 3.07951 D29 3.13617 0.00172 0.07937 0.00000 0.07978 -3.06723 D30 -0.01881 0.00131 0.06423 0.00000 0.06456 0.04575 D31 0.12407 -0.00020 -0.01901 0.00000 -0.01898 0.10509 D32 -3.03091 -0.00061 -0.03415 0.00000 -0.03420 -3.06512 D33 0.03599 -0.00006 -0.02682 0.00000 -0.02675 0.00924 D34 3.12953 -0.00004 -0.02292 0.00000 -0.02293 3.10660 D35 -3.05069 -0.00054 -0.03619 0.00000 -0.03603 -3.08672 D36 0.04285 -0.00052 -0.03229 0.00000 -0.03221 0.01065 D37 -0.07946 -0.00021 -0.00895 0.00000 -0.00900 -0.08846 D38 3.08980 -0.00004 0.00295 0.00000 0.00290 3.09270 D39 3.11054 -0.00020 -0.01273 0.00000 -0.01270 3.09783 D40 -0.00339 -0.00003 -0.00084 0.00000 -0.00080 -0.00419 D41 0.14295 0.00018 0.02814 0.00000 0.02811 0.17107 D42 2.47448 0.00016 0.05253 0.00000 0.05255 2.52702 D43 -1.93220 0.00032 0.05353 0.00000 0.05357 -1.87864 D44 -3.02515 0.00003 0.01685 0.00000 0.01680 -3.00835 D45 -0.69363 0.00000 0.04123 0.00000 0.04124 -0.65239 D46 1.18288 0.00017 0.04224 0.00000 0.04226 1.22513 D47 -0.16966 0.00001 -0.01350 0.00000 -0.01341 -0.18307 D48 2.98465 0.00040 0.00095 0.00000 0.00111 2.98576 D49 -2.50126 -0.00054 -0.03763 0.00000 -0.03761 -2.53887 D50 0.65305 -0.00015 -0.02317 0.00000 -0.02309 0.62996 D51 1.90151 -0.00018 -0.03668 0.00000 -0.03668 1.86482 D52 -1.22737 0.00022 -0.02223 0.00000 -0.02217 -1.24954 D53 0.36236 0.00002 0.02007 0.00000 0.02006 0.38242 D54 -2.82393 0.00002 0.01996 0.00000 0.01994 -2.80398 D55 2.73929 0.00021 0.03947 0.00000 0.03947 2.77876 D56 -0.44700 0.00020 0.03935 0.00000 0.03936 -0.40764 D57 -1.58649 -0.00006 0.02748 0.00000 0.02749 -1.55900 D58 1.51041 -0.00007 0.02737 0.00000 0.02738 1.53779 Item Value Threshold Converged? Maximum Force 0.005082 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.457171 0.001800 NO RMS Displacement 0.120865 0.001200 NO Predicted change in Energy=-6.726345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001322 -0.112288 -0.055643 2 6 0 -0.062116 -0.085442 1.465006 3 6 0 1.084498 0.307886 2.207865 4 6 0 1.146470 0.356096 3.620097 5 6 0 0.050907 -0.002891 4.356531 6 6 0 -1.205633 -0.324144 3.660455 7 6 0 -1.170205 -0.458520 2.193808 8 1 0 -2.066489 -0.839868 1.716433 9 7 0 -2.029223 -1.481978 4.370120 10 8 0 -1.776663 -1.656204 5.542670 11 8 0 -2.855219 -2.033091 3.675087 12 1 0 -1.883374 0.534783 3.864829 13 1 0 0.057491 -0.027029 5.441607 14 1 0 2.074142 0.637349 4.107759 15 1 0 1.988946 0.549418 1.652015 16 6 0 -0.961218 -1.124345 -0.694082 17 1 0 -2.009269 -0.832402 -0.556565 18 1 0 -0.783572 -1.168459 -1.772191 19 1 0 -0.823799 -2.134790 -0.293927 20 6 0 -0.227478 1.312389 -0.610384 21 1 0 0.479978 2.038219 -0.192857 22 1 0 -0.098805 1.308210 -1.696465 23 1 0 -1.242712 1.661819 -0.391173 24 1 0 1.027838 -0.405585 -0.316664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522208 0.000000 3 C 2.544265 1.421714 0.000000 4 C 3.878377 2.509991 1.414413 0.000000 5 C 4.413808 2.894910 2.404508 1.368015 0.000000 6 C 3.912928 2.486886 2.784633 2.448825 1.471943 7 C 2.559762 1.377752 2.381441 2.839874 2.525090 8 H 2.818771 2.156359 3.389331 3.921400 3.486260 9 N 5.058314 3.776176 4.192162 3.745140 2.552415 10 O 6.073386 4.694072 4.812985 4.036130 2.735029 11 O 5.076185 4.059460 4.811890 4.660983 3.609937 12 H 4.397827 3.075843 3.406652 3.044959 2.066955 13 H 5.498198 3.978828 3.409399 2.156516 1.085365 14 H 4.710887 3.474215 2.167380 1.085123 2.136651 15 H 2.702702 2.155197 1.088730 2.149532 3.372751 16 C 1.535691 2.559173 3.828516 5.024559 5.271693 17 H 2.193619 2.904497 4.302758 5.368028 5.391746 18 H 2.162890 3.488964 4.637901 5.926727 6.294135 19 H 2.197298 2.806035 3.983369 5.040443 5.190074 20 C 1.545896 2.507692 3.266930 4.549637 5.145649 21 H 2.207401 2.748147 3.020424 4.220470 5.004714 22 H 2.172588 3.455215 4.200553 5.542839 6.195172 23 H 2.192637 2.809293 3.742197 4.848030 5.194748 24 H 1.099040 2.113017 2.624023 4.011523 4.791170 6 7 8 9 10 6 C 0.000000 7 C 1.473216 0.000000 8 H 2.187753 1.084730 0.000000 9 N 1.588239 2.553764 2.730522 0.000000 10 O 2.375541 3.607924 3.923072 1.212029 0.000000 11 O 2.375258 2.740937 2.425325 1.212051 2.189337 12 H 1.113040 2.070645 2.557108 2.084206 2.761696 13 H 2.203693 3.498803 4.364507 2.760314 2.455310 14 H 3.446951 3.922999 5.004542 4.625795 4.706172 15 H 3.873277 3.360017 4.287286 5.259310 5.846519 16 C 4.434191 2.971011 2.667046 5.187936 6.312282 17 H 4.322894 2.899719 2.273730 4.969364 6.159012 18 H 5.514040 4.047548 3.731534 6.275183 7.398062 19 H 4.365933 3.019720 2.694930 4.861332 5.933200 20 C 4.677081 3.447948 3.664458 5.988338 7.005184 21 H 4.823905 3.827922 4.291069 6.285590 7.185922 22 H 5.708436 4.404936 4.487081 6.950908 8.000503 23 H 4.512329 3.344133 3.373286 5.759512 6.819449 24 H 4.562072 3.337164 3.727861 5.698262 6.615215 11 12 13 14 15 11 O 0.000000 12 H 2.752174 0.000000 13 H 3.953323 2.562971 0.000000 14 H 5.622905 3.966291 2.507475 0.000000 15 H 5.850480 4.460002 4.292298 2.458794 0.000000 16 C 4.847958 4.938294 6.315739 5.947659 4.124211 17 H 4.479304 4.629662 6.395170 6.371054 4.772104 18 H 5.891702 5.990542 7.351812 6.782424 4.728968 19 H 4.459830 5.054164 6.173790 5.954634 4.347781 20 C 6.038421 4.834687 6.204986 5.292826 3.257777 21 H 6.531470 4.930575 6.015890 4.795737 2.810172 22 H 6.900412 5.891593 7.263565 6.233841 4.018307 23 H 5.725995 4.449069 6.209997 5.682557 3.981917 24 H 5.801809 5.181152 5.851715 4.664545 2.389865 16 17 18 19 20 16 C 0.000000 17 H 1.096610 0.000000 18 H 1.093537 1.758697 0.000000 19 H 1.095448 1.780599 1.766544 0.000000 20 C 2.546184 2.788872 2.795289 3.512661 0.000000 21 H 3.511422 3.816949 3.791258 4.373106 1.096199 22 H 2.768727 3.087307 2.570705 3.787740 1.093685 23 H 2.816683 2.614594 3.182529 3.820888 1.095835 24 H 2.148349 3.076320 2.445759 2.533619 2.147912 21 22 23 24 21 H 0.000000 22 H 1.768825 0.000000 23 H 1.774448 1.771257 0.000000 24 H 2.507520 2.471896 3.071662 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 -2.536462 -0.230948 -0.319736 2 6 0 -1.128103 0.319142 -0.143545 3 6 0 -0.872195 1.691175 -0.414304 4 6 0 0.395791 2.307423 -0.300216 5 6 0 1.476424 1.562066 0.084674 6 6 0 1.273864 0.158899 0.480539 7 6 0 -0.047088 -0.445917 0.236313 8 1 0 -0.131526 -1.515586 0.395426 9 7 0 2.477415 -0.785680 0.054230 10 8 0 3.534285 -0.225320 -0.140803 11 8 0 2.220729 -1.969666 0.017390 12 1 0 1.409845 0.142011 1.585112 13 1 0 2.479096 1.973125 0.145480 14 1 0 0.508917 3.355298 -0.558385 15 1 0 -1.701100 2.299145 -0.772942 16 6 0 -2.574727 -1.729674 -0.652461 17 1 0 -2.239542 -2.343175 0.192419 18 1 0 -3.602960 -2.029366 -0.873241 19 1 0 -1.962964 -1.974638 -1.527529 20 6 0 -3.380619 0.090911 0.934696 21 1 0 -3.395025 1.163514 1.160455 22 1 0 -4.413764 -0.229838 0.773825 23 1 0 -2.995436 -0.436904 1.814411 24 1 0 -2.978873 0.317598 -1.163098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6053910 0.5952611 0.4641722 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 690.3626718577 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= 5.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Lowest energy guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004623 0.001313 -0.000973 Ang= 0.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.011157 -0.002838 0.002379 Ang= -1.35 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.975694419 A.U. after 11 cycles NFock= 11 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 0.000110210 0.000183409 -0.000654194 2 6 -0.000001994 -0.000691930 -0.000195232 3 6 -0.000029674 0.000103395 -0.000009545 4 6 0.000112741 0.000229379 -0.000003365 5 6 -0.000236789 -0.000076312 0.000153155 6 6 -0.000033187 -0.000045755 0.000144218 7 6 0.000538937 -0.000047741 -0.000235670 8 1 -0.000218436 -0.000085420 -0.000141884 9 7 0.000112226 0.000291640 -0.000351894 10 8 -0.000045820 -0.000045531 0.000072305 11 8 -0.000031442 -0.000120441 0.000105076 12 1 0.000066354 0.000049408 -0.000000862 13 1 -0.000005139 -0.000045605 -0.000017841 14 1 0.000051082 0.000023379 -0.000056208 15 1 -0.000034374 0.000210437 -0.000014554 16 6 -0.000262368 0.000247017 0.000534268 17 1 -0.000036294 -0.000185405 -0.000074760 18 1 0.000240764 0.000282734 0.000077813 19 1 0.000019489 0.000093277 0.000191187 20 6 0.000124814 0.000189385 0.000145869 21 1 -0.000042489 -0.000053212 0.000007781 22 1 -0.000002923 0.000023946 -0.000097980 23 1 -0.000087160 -0.000018844 0.000148252 24 1 -0.000308528 -0.000511210 0.000274064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691930 RMS 0.000207980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576097 RMS 0.000167128 Search for a local minimum. Step number 35 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 31 30 34 32 35 ITU= 0 -1 -1 0 0 1 0 0 1 0 -1 -1 -1 1 1 -1 -1 -1 -1 0 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00227 0.00271 0.00391 0.00508 Eigenvalues --- 0.01533 0.01668 0.02033 0.02097 0.02150 Eigenvalues --- 0.02173 0.02327 0.03522 0.04265 0.04823 Eigenvalues --- 0.05234 0.05277 0.05383 0.05548 0.05738 Eigenvalues --- 0.06059 0.07104 0.07904 0.13369 0.14015 Eigenvalues --- 0.15226 0.15912 0.15940 0.15983 0.16004 Eigenvalues --- 0.16035 0.16229 0.16513 0.16729 0.16967 Eigenvalues --- 0.19258 0.19923 0.21173 0.22018 0.23691 Eigenvalues --- 0.25265 0.28484 0.28844 0.29954 0.33295 Eigenvalues --- 0.33910 0.34048 0.34066 0.34081 0.34203 Eigenvalues --- 0.34249 0.34495 0.35031 0.35092 0.35148 Eigenvalues --- 0.35430 0.36504 0.38744 0.42168 0.43005 Eigenvalues --- 0.45325 0.46702 0.47549 0.48026 0.78003 Eigenvalues --- 1.04399 RFO step: Lambda=-1.30465293D-04 EMin= 1.68161398D-03 Quartic linear search produced a step of 0.00227. Iteration 1 RMS(Cart)= 0.05557893 RMS(Int)= 0.00076236 Iteration 2 RMS(Cart)= 0.00127484 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87656 -0.00057 0.00001 0.00088 0.00089 2.87745 R2 2.90204 -0.00058 0.00001 -0.00193 -0.00193 2.90011 R3 2.92132 0.00006 0.00000 0.00141 0.00141 2.92273 R4 2.07689 -0.00021 0.00000 -0.00008 -0.00007 2.07681 R5 2.68665 0.00005 0.00000 0.00121 0.00121 2.68787 R6 2.60357 -0.00048 0.00000 -0.00088 -0.00087 2.60270 R7 2.67285 0.00008 0.00000 -0.00026 -0.00026 2.67259 R8 2.05740 0.00002 0.00000 -0.00025 -0.00025 2.05715 R9 2.58517 0.00027 0.00000 0.00002 0.00001 2.58519 R10 2.05059 0.00002 0.00000 0.00003 0.00003 2.05062 R11 2.78157 -0.00003 0.00000 0.00006 0.00006 2.78163 R12 2.05104 -0.00002 0.00000 -0.00003 -0.00003 2.05101 R13 2.78397 -0.00003 0.00000 0.00074 0.00074 2.78471 R14 3.00134 -0.00018 0.00001 -0.00238 -0.00237 2.99896 R15 2.10334 0.00000 0.00000 -0.00011 -0.00011 2.10323 R16 2.04984 0.00027 0.00000 0.00012 0.00011 2.04995 R17 2.29040 0.00006 0.00000 0.00050 0.00051 2.29091 R18 2.29044 0.00002 0.00000 0.00008 0.00007 2.29052 R19 2.07229 -0.00003 0.00000 -0.00048 -0.00048 2.07181 R20 2.06649 -0.00005 0.00000 -0.00030 -0.00030 2.06619 R21 2.07010 -0.00002 0.00000 -0.00007 -0.00007 2.07003 R22 2.07152 -0.00005 0.00000 -0.00024 -0.00024 2.07127 R23 2.06677 0.00010 0.00000 0.00022 0.00022 2.06699 R24 2.07083 0.00010 0.00000 0.00015 0.00015 2.07098 A1 1.98320 -0.00025 0.00001 0.00128 0.00128 1.98448 A2 1.91353 -0.00013 0.00001 0.00057 0.00059 1.91411 A3 1.85552 0.00004 -0.00001 -0.00239 -0.00240 1.85311 A4 1.94485 0.00028 -0.00001 -0.00092 -0.00092 1.94393 A5 1.88684 -0.00009 0.00000 -0.00156 -0.00155 1.88529 A6 1.87439 0.00017 -0.00001 0.00305 0.00304 1.87743 A7 2.08661 0.00038 -0.00002 -0.00143 -0.00145 2.08516 A8 2.16178 -0.00050 0.00002 0.00217 0.00219 2.16397 A9 2.03439 0.00013 0.00000 -0.00065 -0.00066 2.03373 A10 2.17301 -0.00007 0.00000 0.00056 0.00056 2.17357 A11 2.05398 0.00005 0.00000 0.00017 0.00016 2.05414 A12 2.05534 0.00003 0.00000 -0.00062 -0.00063 2.05471 A13 2.08686 -0.00007 0.00000 -0.00022 -0.00022 2.08664 A14 2.08864 -0.00004 0.00000 0.00012 0.00012 2.08876 A15 2.10683 0.00011 0.00000 0.00009 0.00009 2.10692 A16 2.07870 -0.00008 0.00000 -0.00013 -0.00013 2.07857 A17 2.14023 0.00006 0.00000 0.00004 0.00003 2.14027 A18 2.06360 0.00001 0.00000 0.00007 0.00007 2.06367 A19 2.06028 0.00004 0.00000 0.00007 0.00007 2.06034 A20 1.97194 0.00008 -0.00001 -0.00017 -0.00018 1.97177 A21 1.83853 -0.00005 0.00001 -0.00078 -0.00078 1.83775 A22 1.97231 -0.00010 -0.00001 -0.00052 -0.00053 1.97178 A23 1.84194 0.00001 0.00001 0.00051 0.00052 1.84245 A24 1.73632 0.00002 0.00000 0.00115 0.00115 1.73747 A25 2.11913 0.00004 0.00000 0.00024 0.00025 2.11937 A26 2.12581 -0.00005 0.00000 0.00054 0.00054 2.12634 A27 2.03792 0.00000 0.00000 -0.00084 -0.00084 2.03708 A28 2.01419 -0.00001 0.00000 0.00036 0.00036 2.01455 A29 2.01378 0.00018 0.00000 0.00068 0.00067 2.01445 A30 2.25416 -0.00017 0.00000 -0.00103 -0.00103 2.25313 A31 1.95136 0.00041 -0.00001 0.00186 0.00185 1.95321 A32 1.91201 -0.00055 0.00001 -0.00179 -0.00178 1.91023 A33 1.95778 -0.00020 0.00000 0.00024 0.00024 1.95802 A34 1.86464 0.00010 0.00000 0.00053 0.00054 1.86517 A35 1.89615 -0.00008 0.00000 -0.00011 -0.00012 1.89604 A36 1.87816 0.00034 0.00000 -0.00080 -0.00081 1.87735 A37 1.95845 -0.00004 0.00000 0.00160 0.00160 1.96005 A38 1.91285 0.00009 -0.00001 -0.00003 -0.00004 1.91281 A39 1.93821 -0.00015 0.00001 -0.00037 -0.00036 1.93785 A40 1.88057 0.00000 -0.00001 -0.00132 -0.00133 1.87924 A41 1.88660 0.00004 0.00000 -0.00043 -0.00043 1.88616 A42 1.88480 0.00006 0.00000 0.00050 0.00049 1.88529 D1 2.66282 0.00024 0.00007 0.08355 0.08362 2.74643 D2 -0.44718 0.00005 0.00014 0.08015 0.08029 -0.36689 D3 -1.43138 0.00032 0.00007 0.08374 0.08382 -1.34756 D4 1.74181 0.00013 0.00015 0.08034 0.08049 1.82230 D5 0.58963 0.00048 0.00006 0.08632 0.08638 0.67601 D6 -2.52037 0.00028 0.00014 0.08292 0.08305 -2.43732 D7 1.18678 0.00003 -0.00007 -0.00309 -0.00315 1.18363 D8 -3.03280 0.00005 -0.00006 -0.00243 -0.00249 -3.03529 D9 -0.94830 -0.00002 -0.00006 -0.00449 -0.00454 -0.95284 D10 -0.98540 0.00018 -0.00008 -0.00411 -0.00420 -0.98960 D11 1.07820 0.00020 -0.00008 -0.00346 -0.00354 1.07466 D12 -3.12048 0.00013 -0.00007 -0.00551 -0.00559 -3.12607 D13 -3.04126 -0.00013 -0.00007 -0.00634 -0.00641 -3.04767 D14 -0.97766 -0.00011 -0.00007 -0.00569 -0.00575 -0.98341 D15 1.10685 -0.00018 -0.00006 -0.00774 -0.00780 1.09904 D16 0.97084 0.00008 -0.00003 0.00165 0.00162 0.97246 D17 3.05935 0.00012 -0.00004 0.00100 0.00096 3.06031 D18 -1.14285 0.00016 -0.00004 0.00136 0.00132 -1.14153 D19 -3.10150 -0.00015 -0.00002 0.00307 0.00305 -3.09845 D20 -1.01299 -0.00011 -0.00003 0.00242 0.00239 -1.01060 D21 1.06800 -0.00007 -0.00003 0.00278 0.00275 1.07075 D22 -1.03815 0.00000 -0.00002 0.00253 0.00251 -1.03565 D23 1.05036 0.00004 -0.00003 0.00188 0.00184 1.05220 D24 3.13134 0.00008 -0.00004 0.00224 0.00220 3.13355 D25 -3.12874 -0.00015 0.00004 -0.00512 -0.00508 -3.13382 D26 -0.03275 -0.00001 0.00003 -0.00248 -0.00244 -0.03519 D27 -0.01647 0.00002 -0.00003 -0.00192 -0.00195 -0.01842 D28 3.07951 0.00016 -0.00004 0.00073 0.00069 3.08021 D29 -3.06723 0.00017 -0.00006 0.00448 0.00443 -3.06280 D30 0.04575 0.00011 -0.00005 0.00199 0.00195 0.04770 D31 0.10509 -0.00003 0.00001 0.00119 0.00120 0.10629 D32 -3.06512 -0.00008 0.00003 -0.00130 -0.00128 -3.06639 D33 0.00924 0.00003 0.00002 0.00207 0.00210 0.01133 D34 3.10660 0.00003 0.00002 0.00179 0.00180 3.10840 D35 -3.08672 -0.00012 0.00003 -0.00059 -0.00056 -3.08728 D36 0.01065 -0.00011 0.00002 -0.00088 -0.00086 0.00979 D37 -0.08846 -0.00006 0.00001 -0.00142 -0.00141 -0.08987 D38 3.09270 -0.00002 0.00000 -0.00063 -0.00064 3.09206 D39 3.09783 -0.00006 0.00001 -0.00113 -0.00112 3.09672 D40 -0.00419 -0.00002 0.00000 -0.00034 -0.00034 -0.00454 D41 0.17107 0.00004 -0.00002 0.00077 0.00075 0.17182 D42 2.52702 0.00002 -0.00004 -0.00018 -0.00022 2.52680 D43 -1.87864 0.00005 -0.00004 0.00067 0.00063 -1.87801 D44 -3.00835 0.00001 -0.00001 0.00002 0.00001 -3.00834 D45 -0.65239 -0.00001 -0.00003 -0.00093 -0.00096 -0.65335 D46 1.22513 0.00002 -0.00003 -0.00008 -0.00011 1.22502 D47 -0.18307 -0.00001 0.00001 -0.00073 -0.00072 -0.18379 D48 2.98576 0.00005 0.00000 0.00162 0.00162 2.98738 D49 -2.53887 -0.00006 0.00003 0.00008 0.00010 -2.53876 D50 0.62996 -0.00001 0.00002 0.00243 0.00244 0.63240 D51 1.86482 -0.00005 0.00003 -0.00132 -0.00129 1.86353 D52 -1.24954 0.00001 0.00002 0.00103 0.00105 -1.24849 D53 0.38242 -0.00001 -0.00002 -0.00169 -0.00171 0.38071 D54 -2.80398 0.00000 -0.00001 -0.00150 -0.00152 -2.80550 D55 2.77876 0.00003 -0.00003 -0.00234 -0.00237 2.77639 D56 -0.40764 0.00004 -0.00003 -0.00214 -0.00217 -0.40982 D57 -1.55900 0.00002 -0.00002 -0.00134 -0.00136 -1.56036 D58 1.53779 0.00002 -0.00002 -0.00115 -0.00117 1.53662 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.195934 0.001800 NO RMS Displacement 0.055660 0.001200 NO Predicted change in Energy=-6.791881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005223 -0.130193 -0.055800 2 6 0 -0.071980 -0.095828 1.465027 3 6 0 1.061526 0.339917 2.205561 4 6 0 1.120244 0.405548 3.617090 5 6 0 0.035712 0.019667 4.356257 6 6 0 -1.209421 -0.347486 3.662316 7 6 0 -1.168043 -0.495945 2.196790 8 1 0 -2.052567 -0.908400 1.723223 9 7 0 -1.996211 -1.522858 4.382022 10 8 0 -1.738259 -1.679322 5.556179 11 8 0 -2.805192 -2.105787 3.692889 12 1 0 -1.913049 0.492442 3.857656 13 1 0 0.041710 0.006993 5.441513 14 1 0 2.037897 0.721431 4.102539 15 1 0 1.958486 0.604808 1.648480 16 6 0 -1.014648 -1.092686 -0.696024 17 1 0 -2.047689 -0.750970 -0.561672 18 1 0 -0.835275 -1.144674 -1.773337 19 1 0 -0.927483 -2.109094 -0.296966 20 6 0 -0.159264 1.303098 -0.616200 21 1 0 0.583268 1.994135 -0.200890 22 1 0 -0.028451 1.288455 -1.702054 23 1 0 -1.155738 1.704852 -0.400179 24 1 0 1.005469 -0.478966 -0.310090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522679 0.000000 3 C 2.544152 1.422357 0.000000 4 C 3.878636 2.510807 1.414274 0.000000 5 C 4.414791 2.895540 2.404235 1.368021 0.000000 6 C 3.914294 2.487003 2.784216 2.448764 1.471975 7 C 2.561267 1.377289 2.381117 2.840105 2.525506 8 H 2.821728 2.156308 3.389472 3.921724 3.486414 9 N 5.059429 3.774644 4.190067 3.743817 2.551227 10 O 6.074333 4.692703 4.810692 4.034574 2.733743 11 O 5.078924 4.058787 4.810937 4.660643 3.609480 12 H 4.398024 3.075756 3.405992 3.044058 2.066347 13 H 5.499225 3.979440 3.409142 2.156526 1.085347 14 H 4.710774 3.475049 2.167344 1.085140 2.136724 15 H 2.702027 2.155769 1.088598 2.148902 3.372167 16 C 1.534672 2.559783 3.844742 5.040379 5.278838 17 H 2.193841 2.905193 4.302886 5.369859 5.396339 18 H 2.160576 3.488509 4.651181 5.940029 6.299700 19 H 2.196537 2.808868 4.026965 5.082956 5.206904 20 C 1.546641 2.509207 3.221860 4.512592 5.139119 21 H 2.209104 2.751831 2.959083 4.170002 4.996592 22 H 2.173304 3.456665 4.166200 5.512922 6.190078 23 H 2.193096 2.809977 3.683637 4.796533 5.184890 24 H 1.099001 2.111570 2.646168 4.027192 4.792062 6 7 8 9 10 6 C 0.000000 7 C 1.473607 0.000000 8 H 2.187602 1.084789 0.000000 9 N 1.586983 2.552577 2.729459 0.000000 10 O 2.374905 3.607079 3.922328 1.212297 0.000000 11 O 2.374666 2.740467 2.424822 1.212090 2.189080 12 H 1.112982 2.071332 2.556878 2.084061 2.762623 13 H 2.203753 3.499240 4.364587 2.759726 2.454607 14 H 3.446949 3.923255 5.004937 4.624821 4.704895 15 H 3.872730 3.359685 4.287649 5.257266 5.844081 16 C 4.425877 2.957703 2.638938 5.189900 6.321218 17 H 4.325225 2.906532 2.290318 5.003856 6.195618 18 H 5.506525 4.036520 3.709927 6.275288 7.404257 19 H 4.342657 2.979755 2.605503 4.835161 5.924641 20 C 4.704568 3.488138 3.734732 6.028485 7.034651 21 H 4.860174 3.875108 4.367442 6.326614 7.213017 22 H 5.731270 4.436636 4.544859 6.985094 8.025776 23 H 4.551795 3.404101 3.484570 5.830433 6.875330 24 H 4.550059 3.317965 3.697345 5.667072 6.586502 11 12 13 14 15 11 O 0.000000 12 H 2.752064 0.000000 13 H 3.953022 2.562293 0.000000 14 H 5.622854 3.965146 2.507596 0.000000 15 H 5.849749 4.458909 4.291680 2.458112 0.000000 16 C 4.847161 4.904667 6.324125 5.969528 4.149423 17 H 4.528866 4.592893 6.401432 6.372978 4.772038 18 H 5.889306 5.962367 7.358634 6.801719 4.751275 19 H 4.409619 5.000022 6.192520 6.013401 4.413484 20 C 6.098334 4.873225 6.198078 5.237591 3.178247 21 H 6.591854 4.995847 6.006558 4.717544 2.691026 22 H 6.952450 5.924164 7.257935 6.187455 3.954916 23 H 5.830511 4.491394 6.200159 5.607217 3.886578 24 H 5.761208 5.179912 5.852002 4.688086 2.432858 16 17 18 19 20 16 C 0.000000 17 H 1.096355 0.000000 18 H 1.093380 1.758716 0.000000 19 H 1.095413 1.780290 1.765865 0.000000 20 C 2.545159 2.790756 2.790617 3.512140 0.000000 21 H 3.510977 3.819385 3.786420 4.373567 1.096070 22 H 2.766679 3.088211 2.564402 3.784952 1.093802 23 H 2.816674 2.617770 3.179316 3.822164 1.095916 24 H 2.146269 3.075558 2.443890 2.528595 2.150828 21 22 23 24 21 H 0.000000 22 H 1.767958 0.000000 23 H 1.774132 1.771734 0.000000 24 H 2.511256 2.475950 3.073758 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 -2.530183 -0.258836 -0.334342 2 6 0 -1.125271 0.299560 -0.152770 3 6 0 -0.880426 1.676321 -0.412921 4 6 0 0.380813 2.303933 -0.288227 5 6 0 1.466984 1.565685 0.094793 6 6 0 1.275874 0.157742 0.479349 7 6 0 -0.038667 -0.457736 0.225014 8 1 0 -0.113237 -1.529153 0.377571 9 7 0 2.488483 -0.771685 0.050096 10 8 0 3.540729 -0.200161 -0.139123 11 8 0 2.244054 -1.958005 0.004709 12 1 0 1.407675 0.134684 1.584259 13 1 0 2.465474 1.985640 0.162862 14 1 0 0.484847 3.355006 -0.537131 15 1 0 -1.713411 2.279796 -0.769289 16 6 0 -2.566213 -1.775840 -0.563732 17 1 0 -2.257655 -2.332080 0.329232 18 1 0 -3.589684 -2.085257 -0.792311 19 1 0 -1.932886 -2.082396 -1.403285 20 6 0 -3.412604 0.150679 0.868043 21 1 0 -3.432333 1.236136 1.018923 22 1 0 -4.441301 -0.179604 0.697454 23 1 0 -3.056247 -0.314791 1.793990 24 1 0 -2.940730 0.230098 -1.228880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6183616 0.5942980 0.4616299 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 690.3304477148 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= 5.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006667 0.000873 -0.001929 Ang= 0.80 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) = -554.975790208 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 -0.000035710 0.000206626 -0.000250844 2 6 -0.000097349 -0.000104675 -0.000081720 3 6 -0.000165131 0.000118740 -0.000266314 4 6 0.000167328 0.000098360 -0.000065449 5 6 -0.000261947 -0.000024349 0.000120324 6 6 0.000120642 -0.000175854 0.000020869 7 6 0.000221689 0.000034969 -0.000131873 8 1 -0.000120092 -0.000031801 -0.000144713 9 7 -0.000011963 0.000042311 0.000068545 10 8 -0.000028335 0.000039749 -0.000055347 11 8 -0.000029120 -0.000071518 -0.000030942 12 1 0.000018359 0.000044292 -0.000033867 13 1 -0.000000737 -0.000044428 0.000001983 14 1 0.000050548 0.000000932 -0.000071781 15 1 0.000046939 0.000114548 -0.000088814 16 6 0.000009808 0.000071424 0.000312224 17 1 -0.000177387 0.000058077 0.000114988 18 1 0.000158226 0.000140729 -0.000005036 19 1 0.000043272 -0.000051959 0.000150867 20 6 0.000036200 -0.000137324 0.000181948 21 1 0.000075340 0.000010718 0.000087108 22 1 -0.000022671 -0.000022196 0.000017907 23 1 0.000025223 -0.000112300 0.000079503 24 1 -0.000023133 -0.000205073 0.000070433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312224 RMS 0.000113979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751973 RMS 0.000141821 Search for a local minimum. Step number 36 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 31 30 34 32 35 36 DE= -9.58D-05 DEPred=-6.79D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 8.4090D-02 6.1296D-01 Trust test= 1.41D+00 RLast= 2.04D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 0 0 1 0 0 1 0 -1 -1 -1 1 1 -1 -1 -1 -1 ITU= 0 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00120 0.00188 0.00253 0.00380 0.00504 Eigenvalues --- 0.01519 0.01658 0.02034 0.02099 0.02151 Eigenvalues --- 0.02177 0.02317 0.03525 0.04255 0.04822 Eigenvalues --- 0.05234 0.05276 0.05403 0.05547 0.05737 Eigenvalues --- 0.06068 0.07107 0.07905 0.13506 0.14022 Eigenvalues --- 0.15233 0.15915 0.15944 0.15983 0.16006 Eigenvalues --- 0.16041 0.16211 0.16581 0.16729 0.16981 Eigenvalues --- 0.19270 0.19934 0.21189 0.22019 0.23845 Eigenvalues --- 0.25158 0.28725 0.28960 0.29977 0.33142 Eigenvalues --- 0.33909 0.34056 0.34068 0.34081 0.34200 Eigenvalues --- 0.34280 0.34495 0.35035 0.35145 0.35197 Eigenvalues --- 0.35432 0.36330 0.38648 0.42200 0.42805 Eigenvalues --- 0.45266 0.46455 0.47551 0.48047 0.78041 Eigenvalues --- 1.04409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 RFO step: Lambda=-7.30755096D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97911 -0.97911 Iteration 1 RMS(Cart)= 0.06747603 RMS(Int)= 0.00111939 Iteration 2 RMS(Cart)= 0.00192193 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87745 -0.00075 0.00087 -0.00195 -0.00108 2.87637 R2 2.90011 -0.00041 -0.00189 -0.00071 -0.00260 2.89751 R3 2.92273 -0.00039 0.00138 -0.00300 -0.00162 2.92111 R4 2.07681 0.00003 -0.00007 0.00086 0.00079 2.07760 R5 2.68787 -0.00027 0.00119 -0.00089 0.00029 2.68816 R6 2.60270 -0.00032 -0.00086 -0.00042 -0.00128 2.60142 R7 2.67259 0.00003 -0.00026 -0.00019 -0.00044 2.67215 R8 2.05715 0.00011 -0.00024 0.00050 0.00025 2.05741 R9 2.58519 0.00037 0.00001 0.00111 0.00112 2.58631 R10 2.05062 0.00001 0.00003 0.00000 0.00003 2.05065 R11 2.78163 0.00002 0.00006 0.00040 0.00046 2.78209 R12 2.05101 0.00000 -0.00003 0.00008 0.00004 2.05105 R13 2.78471 -0.00009 0.00072 -0.00001 0.00072 2.78543 R14 2.99896 0.00002 -0.00233 -0.00113 -0.00346 2.99550 R15 2.10323 0.00002 -0.00011 0.00031 0.00020 2.10343 R16 2.04995 0.00017 0.00011 -0.00003 0.00008 2.05004 R17 2.29091 -0.00007 0.00050 -0.00052 -0.00003 2.29088 R18 2.29052 0.00008 0.00007 0.00037 0.00044 2.29096 R19 2.07181 0.00020 -0.00047 0.00109 0.00062 2.07243 R20 2.06619 0.00003 -0.00029 0.00021 -0.00008 2.06611 R21 2.07003 0.00011 -0.00006 0.00077 0.00070 2.07073 R22 2.07127 0.00010 -0.00024 0.00071 0.00047 2.07174 R23 2.06699 -0.00002 0.00022 -0.00037 -0.00015 2.06684 R24 2.07098 -0.00005 0.00015 -0.00062 -0.00047 2.07051 A1 1.98448 -0.00032 0.00125 -0.00155 -0.00030 1.98418 A2 1.91411 -0.00017 0.00058 -0.00031 0.00027 1.91438 A3 1.85311 0.00015 -0.00235 0.00069 -0.00166 1.85145 A4 1.94393 0.00038 -0.00090 0.00153 0.00063 1.94456 A5 1.88529 -0.00002 -0.00152 0.00131 -0.00021 1.88508 A6 1.87743 -0.00001 0.00298 -0.00173 0.00125 1.87868 A7 2.08516 0.00003 -0.00142 -0.00300 -0.00442 2.08074 A8 2.16397 -0.00035 0.00214 0.00123 0.00337 2.16734 A9 2.03373 0.00032 -0.00064 0.00163 0.00099 2.03473 A10 2.17357 -0.00016 0.00055 -0.00067 -0.00012 2.17345 A11 2.05414 0.00006 0.00016 -0.00012 0.00004 2.05418 A12 2.05471 0.00011 -0.00061 0.00067 0.00005 2.05476 A13 2.08664 -0.00005 -0.00022 -0.00016 -0.00038 2.08626 A14 2.08876 -0.00006 0.00012 -0.00030 -0.00018 2.08858 A15 2.10692 0.00011 0.00009 0.00042 0.00050 2.10742 A16 2.07857 -0.00003 -0.00013 -0.00004 -0.00017 2.07841 A17 2.14027 0.00003 0.00003 0.00018 0.00021 2.14048 A18 2.06367 -0.00001 0.00007 -0.00012 -0.00005 2.06361 A19 2.06034 -0.00005 0.00007 -0.00005 0.00002 2.06036 A20 1.97177 0.00010 -0.00017 0.00082 0.00065 1.97241 A21 1.83775 -0.00001 -0.00076 -0.00179 -0.00255 1.83520 A22 1.97178 -0.00001 -0.00051 0.00200 0.00148 1.97326 A23 1.84245 -0.00002 0.00051 -0.00171 -0.00121 1.84125 A24 1.73747 -0.00001 0.00113 0.00003 0.00116 1.73863 A25 2.11937 -0.00002 0.00024 -0.00088 -0.00064 2.11873 A26 2.12634 -0.00007 0.00053 -0.00003 0.00050 2.12684 A27 2.03708 0.00009 -0.00083 0.00092 0.00009 2.03717 A28 2.01455 -0.00003 0.00036 0.00006 0.00041 2.01497 A29 2.01445 0.00004 0.00066 0.00000 0.00065 2.01511 A30 2.25313 -0.00001 -0.00100 -0.00006 -0.00106 2.25207 A31 1.95321 0.00000 0.00181 -0.00294 -0.00112 1.95209 A32 1.91023 -0.00026 -0.00174 0.00056 -0.00118 1.90905 A33 1.95802 -0.00010 0.00023 0.00044 0.00068 1.95869 A34 1.86517 0.00015 0.00052 0.00133 0.00186 1.86703 A35 1.89604 0.00004 -0.00011 0.00067 0.00056 1.89660 A36 1.87735 0.00019 -0.00079 0.00009 -0.00071 1.87664 A37 1.96005 -0.00007 0.00157 -0.00023 0.00134 1.96139 A38 1.91281 0.00003 -0.00004 -0.00033 -0.00037 1.91244 A39 1.93785 -0.00017 -0.00036 -0.00049 -0.00084 1.93700 A40 1.87924 0.00005 -0.00130 0.00043 -0.00087 1.87837 A41 1.88616 0.00009 -0.00042 0.00052 0.00010 1.88626 A42 1.88529 0.00008 0.00048 0.00014 0.00062 1.88591 D1 2.74643 0.00008 0.08187 0.01747 0.09934 2.84578 D2 -0.36689 0.00003 0.07861 0.02316 0.10177 -0.26512 D3 -1.34756 0.00021 0.08207 0.01810 0.10017 -1.24739 D4 1.82230 0.00016 0.07881 0.02379 0.10260 1.92489 D5 0.67601 0.00019 0.08458 0.01629 0.10087 0.77688 D6 -2.43732 0.00014 0.08132 0.02198 0.10329 -2.33402 D7 1.18363 -0.00007 -0.00309 -0.00255 -0.00563 1.17800 D8 -3.03529 -0.00005 -0.00244 -0.00235 -0.00479 -3.04008 D9 -0.95284 -0.00005 -0.00445 -0.00158 -0.00603 -0.95887 D10 -0.98960 0.00011 -0.00411 -0.00216 -0.00627 -0.99587 D11 1.07466 0.00013 -0.00346 -0.00196 -0.00542 1.06924 D12 -3.12607 0.00013 -0.00547 -0.00119 -0.00666 -3.13273 D13 -3.04767 -0.00009 -0.00628 -0.00174 -0.00802 -3.05569 D14 -0.98341 -0.00007 -0.00563 -0.00154 -0.00717 -0.99058 D15 1.09904 -0.00007 -0.00764 -0.00077 -0.00841 1.09063 D16 0.97246 0.00009 0.00159 -0.00029 0.00130 0.97376 D17 3.06031 0.00013 0.00094 -0.00011 0.00083 3.06114 D18 -1.14153 0.00014 0.00129 -0.00045 0.00084 -1.14069 D19 -3.09845 -0.00017 0.00299 -0.00141 0.00158 -3.09687 D20 -1.01060 -0.00014 0.00234 -0.00123 0.00111 -1.00949 D21 1.07075 -0.00013 0.00269 -0.00157 0.00112 1.07187 D22 -1.03565 0.00002 0.00245 -0.00001 0.00245 -1.03320 D23 1.05220 0.00005 0.00180 0.00017 0.00198 1.05418 D24 3.13355 0.00006 0.00216 -0.00017 0.00199 3.13554 D25 -3.13382 0.00000 -0.00498 0.00766 0.00269 -3.13113 D26 -0.03519 0.00003 -0.00239 0.00417 0.00177 -0.03342 D27 -0.01842 0.00004 -0.00191 0.00239 0.00049 -0.01793 D28 3.08021 0.00007 0.00068 -0.00111 -0.00043 3.07978 D29 -3.06280 0.00000 0.00433 -0.00692 -0.00259 -3.06539 D30 0.04770 0.00000 0.00190 -0.00640 -0.00450 0.04320 D31 0.10629 -0.00004 0.00118 -0.00132 -0.00013 0.10616 D32 -3.06639 -0.00005 -0.00125 -0.00079 -0.00204 -3.06844 D33 0.01133 -0.00001 0.00205 -0.00136 0.00070 0.01203 D34 3.10840 -0.00001 0.00176 -0.00248 -0.00072 3.10769 D35 -3.08728 -0.00004 -0.00055 0.00216 0.00161 -3.08567 D36 0.00979 -0.00004 -0.00084 0.00103 0.00019 0.00998 D37 -0.08987 -0.00001 -0.00138 -0.00081 -0.00220 -0.09207 D38 3.09206 0.00000 -0.00062 -0.00130 -0.00192 3.09014 D39 3.09672 -0.00001 -0.00109 0.00034 -0.00075 3.09597 D40 -0.00454 0.00000 -0.00033 -0.00014 -0.00047 -0.00501 D41 0.17182 -0.00001 0.00074 0.00180 0.00253 0.17435 D42 2.52680 0.00004 -0.00022 0.00591 0.00569 2.53249 D43 -1.87801 0.00005 0.00062 0.00534 0.00595 -1.87205 D44 -3.00834 -0.00001 0.00001 0.00227 0.00228 -3.00606 D45 -0.65335 0.00003 -0.00094 0.00638 0.00544 -0.64792 D46 1.22502 0.00005 -0.00011 0.00581 0.00570 1.23072 D47 -0.18379 0.00004 -0.00071 -0.00060 -0.00131 -0.18510 D48 2.98738 0.00005 0.00158 -0.00108 0.00050 2.98787 D49 -2.53876 -0.00005 0.00010 -0.00421 -0.00411 -2.54288 D50 0.63240 -0.00004 0.00239 -0.00469 -0.00230 0.63010 D51 1.86353 -0.00002 -0.00126 -0.00419 -0.00546 1.85808 D52 -1.24849 -0.00001 0.00103 -0.00468 -0.00365 -1.25214 D53 0.38071 0.00003 -0.00167 0.01170 0.01003 0.39074 D54 -2.80550 0.00002 -0.00148 0.01158 0.01010 -2.79540 D55 2.77639 0.00004 -0.00232 0.01468 0.01237 2.78876 D56 -0.40982 0.00004 -0.00213 0.01456 0.01243 -0.39738 D57 -1.56036 0.00001 -0.00133 0.01344 0.01211 -1.54824 D58 1.53662 0.00000 -0.00114 0.01332 0.01218 1.54880 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.232037 0.001800 NO RMS Displacement 0.067575 0.001200 NO Predicted change in Energy=-4.460206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014458 -0.149404 -0.054927 2 6 0 -0.088009 -0.103072 1.464698 3 6 0 1.028650 0.383564 2.199410 4 6 0 1.086475 0.464226 3.609961 5 6 0 0.018431 0.041758 4.354211 6 6 0 -1.212753 -0.378338 3.664907 7 6 0 -1.166916 -0.538713 2.200388 8 1 0 -2.035873 -0.988009 1.731445 9 7 0 -1.956625 -1.571302 4.397165 10 8 0 -1.702518 -1.698553 5.575667 11 8 0 -2.736100 -2.198139 3.712164 12 1 0 -1.944269 0.439550 3.851749 13 1 0 0.026350 0.037261 5.439542 14 1 0 1.991962 0.819633 4.090947 15 1 0 1.914222 0.677562 1.638459 16 6 0 -1.076247 -1.051022 -0.695780 17 1 0 -2.087561 -0.647854 -0.563825 18 1 0 -0.896111 -1.115013 -1.772274 19 1 0 -1.050272 -2.070832 -0.295708 20 6 0 -0.075952 1.286793 -0.623258 21 1 0 0.705989 1.933670 -0.208489 22 1 0 0.059380 1.257660 -1.708186 23 1 0 -1.046623 1.750130 -0.414452 24 1 0 0.974648 -0.562420 -0.299485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522109 0.000000 3 C 2.540505 1.422513 0.000000 4 C 3.875565 2.510656 1.414039 0.000000 5 C 4.413403 2.895098 2.404276 1.368615 0.000000 6 C 3.914778 2.486311 2.784253 2.449364 1.472221 7 C 2.562454 1.376614 2.381408 2.840872 2.526053 8 H 2.824978 2.156025 3.389912 3.922610 3.487046 9 N 5.061119 3.774492 4.190882 3.744799 2.550421 10 O 6.078898 4.695984 4.815973 4.039814 2.735379 11 O 5.078939 4.056205 4.809049 4.659475 3.607880 12 H 4.396948 3.072157 3.401706 3.040474 2.064679 13 H 5.497791 3.978965 3.409251 2.157205 1.085370 14 H 4.706700 3.474888 2.167035 1.085158 2.137574 15 H 2.696523 2.156040 1.088732 2.148836 3.372474 16 C 1.533298 2.557907 3.856261 5.051015 5.281562 17 H 2.192073 2.899983 4.290694 5.360198 5.394242 18 H 2.158470 3.486408 4.660977 5.949210 6.301454 19 H 2.196081 2.810170 4.070821 5.123130 5.217941 20 C 1.545782 2.508272 3.162819 4.466319 5.131688 21 H 2.209484 2.752872 2.881825 4.109087 4.987013 22 H 2.172221 3.455504 4.119809 5.474226 6.183264 23 H 2.191541 2.807935 3.606457 4.732817 5.176198 24 H 1.099419 2.110114 2.672504 4.043547 4.789182 6 7 8 9 10 6 C 0.000000 7 C 1.473987 0.000000 8 H 2.188036 1.084832 0.000000 9 N 1.585152 2.552588 2.729941 0.000000 10 O 2.373571 3.608962 3.923524 1.212283 0.000000 11 O 2.373708 2.738886 2.424455 1.212325 2.188725 12 H 1.113089 2.070813 2.557734 2.083544 2.757141 13 H 2.203958 3.499679 4.365081 2.757936 2.453684 14 H 3.447731 3.924007 5.005824 4.626195 4.711140 15 H 3.872905 3.359836 4.287893 5.258450 5.850498 16 C 4.414377 2.942528 2.610799 5.194597 6.335815 17 H 4.326674 2.915540 2.320914 5.047903 6.240640 18 H 5.495989 4.023370 3.686629 6.276533 7.415055 19 H 4.310151 2.931124 2.500653 4.805628 5.919211 20 C 4.738496 3.534920 3.815841 6.075384 7.069985 21 H 4.902056 3.927231 4.451669 6.370745 7.242265 22 H 5.758901 4.472998 4.611310 7.024430 8.055929 23 H 4.604253 3.477163 3.616752 5.917066 6.942992 24 H 4.531558 3.291842 3.656369 5.627497 6.555564 11 12 13 14 15 11 O 0.000000 12 H 2.757514 0.000000 13 H 3.951199 2.562473 0.000000 14 H 5.621832 3.961766 2.508874 0.000000 15 H 5.847683 4.454576 4.292118 2.457829 0.000000 16 C 4.847778 4.863670 6.327895 5.985484 4.168882 17 H 4.594352 4.549755 6.401439 6.361048 4.756159 18 H 5.885387 5.928316 7.361315 6.816244 4.769109 19 H 4.349858 4.929771 6.204536 6.070644 4.481394 20 C 6.165795 4.922816 6.191070 5.168969 3.073650 21 H 6.655174 5.073637 5.996544 4.623846 2.539458 22 H 7.009811 5.966304 7.251240 6.128351 3.870011 23 H 5.955847 4.552346 6.193096 5.513387 3.759182 24 H 5.704257 5.172693 5.847676 4.713904 2.485152 16 17 18 19 20 16 C 0.000000 17 H 1.096682 0.000000 18 H 1.093336 1.760153 0.000000 19 H 1.095784 1.781213 1.765673 0.000000 20 C 2.543862 2.791588 2.785960 3.511443 0.000000 21 H 3.510300 3.820268 3.782409 4.373567 1.096319 22 H 2.764893 3.090291 2.558642 3.782232 1.093724 23 H 2.815400 2.618433 3.174174 3.822808 1.095665 24 H 2.145216 3.074784 2.444219 2.524999 2.151321 21 22 23 24 21 H 0.000000 22 H 1.767536 0.000000 23 H 1.774192 1.771868 0.000000 24 H 2.512155 2.476862 3.073539 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 -2.521415 -0.294008 -0.347948 2 6 0 -1.122707 0.274853 -0.156038 3 6 0 -0.895676 1.657462 -0.401784 4 6 0 0.357352 2.299597 -0.271058 5 6 0 1.453393 1.570303 0.103016 6 6 0 1.279400 0.156389 0.474509 7 6 0 -0.027681 -0.473008 0.213675 8 1 0 -0.089349 -1.546596 0.356736 9 7 0 2.503712 -0.753013 0.042357 10 8 0 3.552196 -0.168700 -0.127616 11 8 0 2.272153 -1.941116 -0.024894 12 1 0 1.407800 0.128114 1.579806 13 1 0 2.447057 2.001221 0.173506 14 1 0 0.447830 3.354347 -0.509565 15 1 0 -1.736419 2.253849 -0.752230 16 6 0 -2.554981 -1.823130 -0.455949 17 1 0 -2.278763 -2.305187 0.489586 18 1 0 -3.571339 -2.147760 -0.694729 19 1 0 -1.894798 -2.197398 -1.246408 20 6 0 -3.448896 0.212617 0.780127 21 1 0 -3.471525 1.306953 0.842024 22 1 0 -4.471111 -0.129808 0.595593 23 1 0 -3.131013 -0.176436 1.753817 24 1 0 -2.891888 0.121866 -1.295852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6364556 0.5928994 0.4586704 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 690.4019770882 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= 5.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006891 0.000909 -0.002749 Ang= 0.86 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) = -554.975819740 A.U. after 14 cycles NFock= 14 Conv=0.52D-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 -0.000020948 -0.000061475 -0.000018051 2 6 0.000210550 0.000210762 0.000039944 3 6 0.000067813 -0.000135405 0.000052716 4 6 -0.000065910 -0.000072051 0.000031971 5 6 -0.000040555 0.000002962 -0.000157946 6 6 0.000281578 0.000083408 -0.000091662 7 6 -0.000067657 0.000023435 0.000086110 8 1 -0.000026230 0.000070811 -0.000083517 9 7 -0.000250187 -0.000280945 -0.000070028 10 8 0.000144274 0.000129652 0.000176787 11 8 0.000028836 0.000025793 -0.000056419 12 1 -0.000046082 0.000020556 -0.000003165 13 1 -0.000015475 -0.000007577 0.000016456 14 1 -0.000000285 -0.000005085 -0.000005060 15 1 -0.000036776 0.000044908 0.000083606 16 6 -0.000025445 -0.000118504 0.000017571 17 1 -0.000041320 0.000034750 0.000155626 18 1 -0.000024799 -0.000018087 -0.000000900 19 1 0.000030086 0.000058097 -0.000045368 20 6 -0.000103723 -0.000023390 -0.000042331 21 1 -0.000067370 -0.000019400 -0.000082009 22 1 -0.000000751 0.000090660 -0.000006372 23 1 0.000002542 0.000013618 -0.000023473 24 1 0.000067833 -0.000067493 0.000025516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281578 RMS 0.000091599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619399 RMS 0.000106370 Search for a local minimum. Step number 37 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 30 33 34 32 35 36 37 DE= -2.95D-05 DEPred=-4.46D-05 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.4142D-01 7.5420D-01 Trust test= 6.62D-01 RLast= 2.51D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 -1 0 0 1 0 0 1 0 -1 -1 -1 1 1 -1 -1 -1 ITU= -1 0 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00167 0.00189 0.00256 0.00341 0.00483 Eigenvalues --- 0.01492 0.01620 0.02012 0.02097 0.02151 Eigenvalues --- 0.02182 0.02312 0.03484 0.04145 0.04807 Eigenvalues --- 0.05207 0.05271 0.05386 0.05547 0.05604 Eigenvalues --- 0.05833 0.07092 0.07907 0.13218 0.14008 Eigenvalues --- 0.15264 0.15891 0.15938 0.15985 0.16011 Eigenvalues --- 0.16060 0.16158 0.16491 0.16662 0.17073 Eigenvalues --- 0.19053 0.19931 0.21241 0.21916 0.23020 Eigenvalues --- 0.23850 0.28485 0.28815 0.29995 0.32896 Eigenvalues --- 0.33915 0.34056 0.34062 0.34074 0.34185 Eigenvalues --- 0.34290 0.34468 0.35034 0.35145 0.35226 Eigenvalues --- 0.35447 0.35808 0.38620 0.42153 0.42504 Eigenvalues --- 0.45193 0.46228 0.47557 0.47992 0.78017 Eigenvalues --- 1.04391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 RFO step: Lambda=-3.80731443D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63569 0.39576 -0.03146 Iteration 1 RMS(Cart)= 0.02373397 RMS(Int)= 0.00014125 Iteration 2 RMS(Cart)= 0.00023634 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87637 0.00002 0.00042 -0.00025 0.00017 2.87654 R2 2.89751 0.00000 0.00089 -0.00019 0.00070 2.89821 R3 2.92111 0.00012 0.00064 -0.00047 0.00017 2.92127 R4 2.07760 0.00008 -0.00029 0.00006 -0.00023 2.07737 R5 2.68816 0.00003 -0.00007 -0.00021 -0.00028 2.68788 R6 2.60142 -0.00003 0.00044 -0.00012 0.00031 2.60174 R7 2.67215 0.00000 0.00015 0.00006 0.00022 2.67236 R8 2.05741 -0.00006 -0.00010 0.00000 -0.00011 2.05730 R9 2.58631 -0.00007 -0.00041 0.00018 -0.00022 2.58608 R10 2.05065 -0.00001 -0.00001 0.00000 -0.00001 2.05064 R11 2.78209 -0.00016 -0.00017 -0.00018 -0.00034 2.78175 R12 2.05105 0.00002 -0.00002 0.00002 0.00000 2.05105 R13 2.78543 -0.00017 -0.00024 -0.00029 -0.00053 2.78490 R14 2.99550 0.00016 0.00119 -0.00011 0.00108 2.99658 R15 2.10343 0.00005 -0.00008 0.00015 0.00008 2.10351 R16 2.05004 0.00003 -0.00003 0.00015 0.00012 2.05016 R17 2.29088 0.00018 0.00003 0.00002 0.00005 2.29093 R18 2.29096 0.00001 -0.00016 0.00004 -0.00012 2.29084 R19 2.07243 0.00006 -0.00024 0.00015 -0.00009 2.07234 R20 2.06611 0.00000 0.00002 0.00001 0.00003 2.06614 R21 2.07073 -0.00007 -0.00026 0.00000 -0.00026 2.07047 R22 2.07174 -0.00009 -0.00018 -0.00008 -0.00026 2.07148 R23 2.06684 0.00000 0.00006 0.00002 0.00008 2.06692 R24 2.07051 -0.00001 0.00018 0.00000 0.00018 2.07068 A1 1.98418 -0.00027 0.00015 -0.00210 -0.00195 1.98223 A2 1.91438 0.00020 -0.00008 0.00004 -0.00003 1.91434 A3 1.85145 0.00004 0.00053 0.00040 0.00092 1.85238 A4 1.94456 -0.00002 -0.00026 0.00056 0.00030 1.94486 A5 1.88508 0.00006 0.00003 -0.00024 -0.00021 1.88486 A6 1.87868 0.00001 -0.00036 0.00153 0.00118 1.87985 A7 2.08074 0.00062 0.00156 0.00177 0.00333 2.08407 A8 2.16734 -0.00062 -0.00116 -0.00211 -0.00327 2.16407 A9 2.03473 0.00000 -0.00038 0.00034 -0.00004 2.03469 A10 2.17345 -0.00010 0.00006 -0.00033 -0.00027 2.17318 A11 2.05418 0.00012 -0.00001 0.00042 0.00041 2.05459 A12 2.05476 -0.00002 -0.00004 -0.00005 -0.00009 2.05467 A13 2.08626 0.00003 0.00013 0.00007 0.00020 2.08645 A14 2.08858 -0.00001 0.00007 -0.00020 -0.00013 2.08845 A15 2.10742 -0.00002 -0.00018 0.00013 -0.00005 2.10737 A16 2.07841 0.00004 0.00006 -0.00009 -0.00004 2.07837 A17 2.14048 0.00001 -0.00008 0.00020 0.00013 2.14060 A18 2.06361 -0.00005 0.00002 -0.00011 -0.00009 2.06352 A19 2.06036 -0.00001 0.00000 0.00002 0.00002 2.06038 A20 1.97241 -0.00004 -0.00024 0.00002 -0.00022 1.97219 A21 1.83520 0.00002 0.00091 -0.00052 0.00039 1.83559 A22 1.97326 0.00006 -0.00056 0.00082 0.00026 1.97353 A23 1.84125 -0.00002 0.00046 -0.00059 -0.00014 1.84111 A24 1.73863 -0.00001 -0.00039 0.00002 -0.00037 1.73827 A25 2.11873 0.00005 0.00024 -0.00009 0.00015 2.11889 A26 2.12684 -0.00010 -0.00016 -0.00030 -0.00047 2.12637 A27 2.03717 0.00005 -0.00006 0.00036 0.00030 2.03746 A28 2.01497 -0.00022 -0.00014 -0.00049 -0.00063 2.01433 A29 2.01511 0.00003 -0.00022 0.00039 0.00017 2.01528 A30 2.25207 0.00019 0.00035 0.00010 0.00046 2.25253 A31 1.95209 -0.00013 0.00047 -0.00021 0.00026 1.95234 A32 1.90905 0.00007 0.00037 -0.00016 0.00022 1.90927 A33 1.95869 -0.00002 -0.00024 -0.00055 -0.00079 1.95791 A34 1.86703 0.00007 -0.00066 0.00068 0.00002 1.86704 A35 1.89660 0.00004 -0.00021 -0.00011 -0.00032 1.89628 A36 1.87664 -0.00002 0.00023 0.00044 0.00067 1.87731 A37 1.96139 0.00005 -0.00044 -0.00001 -0.00045 1.96094 A38 1.91244 0.00011 0.00013 0.00074 0.00087 1.91332 A39 1.93700 0.00001 0.00030 -0.00037 -0.00008 1.93693 A40 1.87837 -0.00009 0.00027 -0.00016 0.00012 1.87849 A41 1.88626 -0.00003 -0.00005 -0.00006 -0.00011 1.88615 A42 1.88591 -0.00006 -0.00021 -0.00015 -0.00036 1.88556 D1 2.84578 -0.00009 -0.03356 -0.00007 -0.03363 2.81214 D2 -0.26512 -0.00005 -0.03455 -0.00010 -0.03465 -0.29977 D3 -1.24739 -0.00016 -0.03385 -0.00088 -0.03473 -1.28212 D4 1.92489 -0.00012 -0.03484 -0.00090 -0.03575 1.88915 D5 0.77688 -0.00004 -0.03403 0.00116 -0.03287 0.74401 D6 -2.33402 0.00000 -0.03502 0.00113 -0.03389 -2.36791 D7 1.17800 -0.00003 0.00195 -0.00499 -0.00304 1.17496 D8 -3.04008 0.00001 0.00167 -0.00439 -0.00272 -3.04280 D9 -0.95887 0.00002 0.00205 -0.00429 -0.00224 -0.96111 D10 -0.99587 -0.00007 0.00215 -0.00387 -0.00172 -0.99758 D11 1.06924 -0.00002 0.00186 -0.00326 -0.00140 1.06785 D12 -3.13273 -0.00001 0.00225 -0.00317 -0.00092 -3.13365 D13 -3.05569 -0.00010 0.00272 -0.00591 -0.00319 -3.05888 D14 -0.99058 -0.00006 0.00243 -0.00530 -0.00287 -0.99345 D15 1.09063 -0.00005 0.00282 -0.00521 -0.00239 1.08824 D16 0.97376 0.00012 -0.00042 0.00192 0.00150 0.97526 D17 3.06114 0.00012 -0.00027 0.00221 0.00194 3.06308 D18 -1.14069 0.00012 -0.00027 0.00227 0.00201 -1.13868 D19 -3.09687 -0.00010 -0.00048 -0.00037 -0.00086 -3.09772 D20 -1.00949 -0.00010 -0.00033 -0.00008 -0.00041 -1.00990 D21 1.07187 -0.00010 -0.00032 -0.00002 -0.00035 1.07152 D22 -1.03320 -0.00003 -0.00081 0.00060 -0.00022 -1.03341 D23 1.05418 -0.00003 -0.00066 0.00089 0.00023 1.05440 D24 3.13554 -0.00003 -0.00066 0.00095 0.00029 3.13583 D25 -3.13113 0.00005 -0.00114 0.00116 0.00002 -3.13111 D26 -0.03342 0.00006 -0.00072 0.00223 0.00151 -0.03191 D27 -0.01793 0.00000 -0.00024 0.00114 0.00090 -0.01703 D28 3.07978 0.00001 0.00018 0.00222 0.00239 3.08217 D29 -3.06539 -0.00003 0.00108 -0.00084 0.00024 -3.06515 D30 0.04320 -0.00004 0.00170 -0.00219 -0.00049 0.04271 D31 0.10616 0.00000 0.00009 -0.00089 -0.00081 0.10535 D32 -3.06844 -0.00002 0.00070 -0.00224 -0.00154 -3.06998 D33 0.01203 -0.00001 -0.00019 -0.00023 -0.00042 0.01161 D34 3.10769 0.00000 0.00032 -0.00033 -0.00001 3.10768 D35 -3.08567 -0.00002 -0.00060 -0.00132 -0.00193 -3.08760 D36 0.00998 -0.00001 -0.00010 -0.00142 -0.00151 0.00847 D37 -0.09207 0.00001 0.00076 -0.00088 -0.00012 -0.09219 D38 3.09014 0.00001 0.00068 -0.00073 -0.00005 3.09009 D39 3.09597 0.00000 0.00024 -0.00078 -0.00054 3.09543 D40 -0.00501 0.00000 0.00016 -0.00062 -0.00046 -0.00547 D41 0.17435 -0.00001 -0.00090 0.00107 0.00017 0.17452 D42 2.53249 0.00002 -0.00208 0.00244 0.00036 2.53285 D43 -1.87205 0.00001 -0.00215 0.00219 0.00004 -1.87201 D44 -3.00606 -0.00001 -0.00083 0.00093 0.00010 -3.00595 D45 -0.64792 0.00002 -0.00201 0.00230 0.00029 -0.64763 D46 1.23072 0.00001 -0.00208 0.00206 -0.00002 1.23070 D47 -0.18510 0.00001 0.00045 -0.00014 0.00031 -0.18479 D48 2.98787 0.00003 -0.00013 0.00115 0.00102 2.98889 D49 -2.54288 0.00001 0.00150 -0.00117 0.00033 -2.54254 D50 0.63010 0.00003 0.00092 0.00013 0.00104 0.63114 D51 1.85808 0.00001 0.00195 -0.00122 0.00072 1.85880 D52 -1.25214 0.00003 0.00136 0.00007 0.00143 -1.25071 D53 0.39074 0.00002 -0.00371 0.00666 0.00295 0.39369 D54 -2.79540 0.00001 -0.00373 0.00666 0.00293 -2.79247 D55 2.78876 0.00002 -0.00458 0.00761 0.00303 2.79179 D56 -0.39738 0.00001 -0.00460 0.00761 0.00301 -0.39437 D57 -1.54824 0.00001 -0.00446 0.00723 0.00277 -1.54547 D58 1.54880 0.00000 -0.00447 0.00723 0.00275 1.55155 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.084986 0.001800 NO RMS Displacement 0.023735 0.001200 NO Predicted change in Energy=-1.184565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010119 -0.142545 -0.055581 2 6 0 -0.079986 -0.099600 1.464405 3 6 0 1.041861 0.369768 2.202153 4 6 0 1.098852 0.443814 3.613216 5 6 0 0.024588 0.032402 4.354486 6 6 0 -1.211076 -0.368478 3.662152 7 6 0 -1.165644 -0.523504 2.197327 8 1 0 -2.040232 -0.958426 1.725162 9 7 0 -1.971753 -1.554670 4.389363 10 8 0 -1.722589 -1.687119 5.568374 11 8 0 -2.756363 -2.170661 3.700512 12 1 0 -1.932273 0.458041 3.851357 13 1 0 0.031078 0.023289 5.439800 14 1 0 2.008200 0.785696 4.096699 15 1 0 1.931359 0.656210 1.643619 16 6 0 -1.056244 -1.066110 -0.691812 17 1 0 -2.075332 -0.685684 -0.552734 18 1 0 -0.881599 -1.124362 -1.769552 19 1 0 -1.005299 -2.085354 -0.293080 20 6 0 -0.104685 1.292733 -0.621931 21 1 0 0.665250 1.955173 -0.209639 22 1 0 0.025836 1.268589 -1.707614 23 1 0 -1.083969 1.735241 -0.407742 24 1 0 0.985959 -0.535308 -0.304610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522197 0.000000 3 C 2.542930 1.422364 0.000000 4 C 3.877333 2.510448 1.414153 0.000000 5 C 4.413673 2.894984 2.404412 1.368496 0.000000 6 C 3.913424 2.486313 2.784301 2.449078 1.472039 7 C 2.560462 1.376780 2.381394 2.840491 2.525672 8 H 2.821005 2.155954 3.389825 3.922355 3.486914 9 N 5.059608 3.775101 4.191565 3.744991 2.550567 10 O 6.078416 4.696906 4.817096 4.040302 2.735490 11 O 5.075761 4.056163 4.808884 4.658946 3.607611 12 H 4.395400 3.072372 3.401931 3.040498 2.064852 13 H 5.498037 3.978844 3.409411 2.157171 1.085371 14 H 4.709212 3.474658 2.167052 1.085152 2.137434 15 H 2.700857 2.156125 1.088677 2.148836 3.372494 16 C 1.533669 2.556656 3.852119 5.045550 5.276368 17 H 2.192547 2.897196 4.291884 5.357830 5.385733 18 H 2.158967 3.485857 4.659031 5.946054 6.297867 19 H 2.195745 2.808590 4.055204 5.107181 5.210128 20 C 1.545871 2.508386 3.184632 4.483931 5.135160 21 H 2.209135 2.753161 2.910685 4.133575 4.993870 22 H 2.172972 3.456132 4.138414 5.490251 6.186859 23 H 2.191632 2.807055 3.632523 4.754008 5.177584 24 H 1.099295 2.110805 2.665737 4.039900 4.791003 6 7 8 9 10 6 C 0.000000 7 C 1.473706 0.000000 8 H 2.188028 1.084897 0.000000 9 N 1.585723 2.553064 2.730964 0.000000 10 O 2.373635 3.609452 3.924560 1.212309 0.000000 11 O 2.374288 2.739174 2.425771 1.212260 2.188929 12 H 1.113129 2.070499 2.557095 2.083751 2.755690 13 H 2.203738 3.499251 4.364931 2.757663 2.453034 14 H 3.447418 3.923635 5.005592 4.626337 4.711627 15 H 3.872901 3.360022 4.288034 5.259410 5.852028 16 C 4.412218 2.941686 2.611818 5.186057 6.326105 17 H 4.314258 2.901150 2.294435 5.018983 6.212508 18 H 5.493936 4.022170 3.685512 6.269437 7.407370 19 H 4.316697 2.944013 2.532658 4.810503 5.918593 20 C 4.726213 3.517466 3.784561 6.058607 7.058116 21 H 4.889860 3.910180 4.421782 6.357957 7.235573 22 H 5.748420 4.458676 4.583906 7.009586 8.045695 23 H 4.583212 3.448911 3.566449 5.884207 6.916238 24 H 4.537621 3.299883 3.668356 5.640970 6.569235 11 12 13 14 15 11 O 0.000000 12 H 2.758977 0.000000 13 H 3.950743 2.562598 0.000000 14 H 5.621217 3.961677 2.508823 0.000000 15 H 5.847799 4.454327 4.292161 2.457697 0.000000 16 C 4.837660 4.871432 6.321845 5.979117 4.164900 17 H 4.556211 4.552426 6.391405 6.360615 4.762165 18 H 5.876316 5.933172 7.356959 6.812648 4.767904 19 H 4.361454 4.950202 6.195673 6.049320 4.459926 20 C 6.140847 4.903783 6.194715 5.194886 3.111808 21 H 6.634699 5.047794 6.004208 4.660015 2.593241 22 H 6.986910 5.949230 7.255090 6.152480 3.903433 23 H 5.910222 4.526674 6.194179 5.545551 3.803234 24 H 5.720171 5.174445 5.849964 4.707606 2.471658 16 17 18 19 20 16 C 0.000000 17 H 1.096634 0.000000 18 H 1.093352 1.760138 0.000000 19 H 1.095646 1.780861 1.766006 0.000000 20 C 2.544501 2.793272 2.786213 3.511512 0.000000 21 H 3.510582 3.821339 3.782805 4.373049 1.096181 22 H 2.766509 3.093192 2.559979 3.783263 1.093768 23 H 2.815853 2.620057 3.173769 3.823124 1.095759 24 H 2.145290 3.075009 2.445570 2.523467 2.152192 21 22 23 24 21 H 0.000000 22 H 1.767534 0.000000 23 H 1.774087 1.771750 0.000000 24 H 2.512841 2.478770 3.074188 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 -2.524451 -0.282546 -0.343464 2 6 0 -1.124548 0.285013 -0.155760 3 6 0 -0.891206 1.665541 -0.406389 4 6 0 0.365172 2.301941 -0.278570 5 6 0 1.457768 1.568873 0.097765 6 6 0 1.277091 0.157456 0.474804 7 6 0 -0.032850 -0.466534 0.216926 8 1 0 -0.100206 -1.539153 0.365088 9 7 0 2.497562 -0.759543 0.045760 10 8 0 3.549121 -0.180483 -0.123374 11 8 0 2.259912 -1.946459 -0.020019 12 1 0 1.405805 0.132436 1.580184 13 1 0 2.453583 1.995139 0.166179 14 1 0 0.460598 3.355411 -0.520745 15 1 0 -1.729411 2.265304 -0.756979 16 6 0 -2.552734 -1.808777 -0.491654 17 1 0 -2.258469 -2.314610 0.435787 18 1 0 -3.571321 -2.132317 -0.722345 19 1 0 -1.903440 -2.157740 -1.302261 20 6 0 -3.437007 0.189846 0.811440 21 1 0 -3.462447 1.281927 0.902676 22 1 0 -4.460807 -0.151671 0.633882 23 1 0 -3.102871 -0.223552 1.769638 24 1 0 -2.909632 0.156285 -1.274867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6298260 0.5938623 0.4598610 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 690.4559449115 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= 5.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002297 -0.000246 0.000797 Ang= -0.28 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) = -554.975828238 A.U. after 12 cycles NFock= 12 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 -0.000031835 -0.000088521 0.000028612 2 6 0.000015621 0.000022641 -0.000005980 3 6 -0.000037877 0.000060802 -0.000056926 4 6 0.000008037 -0.000035329 -0.000020972 5 6 -0.000044574 -0.000007131 -0.000058291 6 6 0.000138989 0.000018250 -0.000046500 7 6 -0.000044225 0.000030115 0.000127022 8 1 0.000035670 0.000015561 0.000002995 9 7 -0.000132929 -0.000139365 -0.000030863 10 8 0.000072337 0.000064942 0.000088041 11 8 0.000027590 0.000018510 -0.000017717 12 1 -0.000020214 0.000011275 0.000001650 13 1 -0.000007011 0.000000141 0.000011276 14 1 0.000010279 -0.000014501 -0.000008802 15 1 0.000010294 0.000004229 -0.000010678 16 6 0.000021123 -0.000005256 -0.000032834 17 1 -0.000043182 0.000050940 -0.000005027 18 1 -0.000026683 -0.000001980 -0.000000050 19 1 0.000006485 0.000003692 0.000007097 20 6 -0.000036528 -0.000016677 -0.000013492 21 1 0.000007841 0.000010691 0.000016219 22 1 -0.000001242 0.000001497 0.000015129 23 1 0.000012862 -0.000020962 0.000003664 24 1 0.000059172 0.000016435 0.000006427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139365 RMS 0.000044115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105625 RMS 0.000029180 Search for a local minimum. Step number 38 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 31 30 33 34 32 35 36 37 38 DE= -8.50D-06 DEPred=-1.18D-05 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 2.3784D-01 2.5487D-01 Trust test= 7.17D-01 RLast= 8.50D-02 DXMaxT set to 2.38D-01 ITU= 1 1 1 0 -1 -1 0 0 1 0 0 1 0 -1 -1 -1 1 1 -1 -1 ITU= -1 -1 0 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00175 0.00191 0.00257 0.00355 0.00479 Eigenvalues --- 0.01487 0.01636 0.02013 0.02098 0.02151 Eigenvalues --- 0.02185 0.02323 0.03473 0.04079 0.04809 Eigenvalues --- 0.05232 0.05265 0.05314 0.05543 0.05657 Eigenvalues --- 0.05937 0.07073 0.07893 0.12094 0.13963 Eigenvalues --- 0.15192 0.15881 0.15912 0.15966 0.16006 Eigenvalues --- 0.16036 0.16160 0.16468 0.16596 0.16983 Eigenvalues --- 0.19232 0.19939 0.21122 0.21959 0.23710 Eigenvalues --- 0.23795 0.28459 0.28717 0.29814 0.32983 Eigenvalues --- 0.33905 0.34052 0.34059 0.34071 0.34169 Eigenvalues --- 0.34269 0.34428 0.34969 0.35146 0.35256 Eigenvalues --- 0.35480 0.35578 0.38616 0.42016 0.42242 Eigenvalues --- 0.45240 0.46194 0.47493 0.48033 0.77899 Eigenvalues --- 1.04157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 RFO step: Lambda=-2.31109199D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92764 0.12495 -0.09885 0.04626 Iteration 1 RMS(Cart)= 0.00384973 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87654 -0.00002 -0.00011 0.00021 0.00010 2.87663 R2 2.89821 0.00000 -0.00010 0.00003 -0.00006 2.89815 R3 2.92127 -0.00003 -0.00016 0.00016 -0.00001 2.92126 R4 2.07737 0.00005 0.00006 0.00009 0.00015 2.07752 R5 2.68788 -0.00006 -0.00002 -0.00001 -0.00003 2.68785 R6 2.60174 0.00003 -0.00005 0.00009 0.00004 2.60178 R7 2.67236 -0.00002 -0.00003 -0.00002 -0.00005 2.67232 R8 2.05730 0.00001 0.00003 -0.00003 0.00000 2.05731 R9 2.58608 0.00001 0.00007 -0.00005 0.00002 2.58611 R10 2.05064 0.00000 0.00000 -0.00001 0.00000 2.05064 R11 2.78175 -0.00007 0.00005 -0.00026 -0.00021 2.78154 R12 2.05105 0.00001 0.00000 0.00003 0.00003 2.05109 R13 2.78490 -0.00008 0.00004 -0.00025 -0.00021 2.78470 R14 2.99658 0.00008 -0.00015 0.00096 0.00081 2.99739 R15 2.10351 0.00002 0.00001 0.00001 0.00002 2.10353 R16 2.05016 -0.00003 -0.00001 -0.00010 -0.00011 2.05005 R17 2.29093 0.00009 -0.00003 0.00005 0.00003 2.29096 R18 2.29084 -0.00001 0.00003 -0.00013 -0.00010 2.29074 R19 2.07234 0.00005 0.00006 0.00007 0.00013 2.07247 R20 2.06614 0.00000 0.00001 -0.00002 -0.00001 2.06612 R21 2.07047 0.00000 0.00006 -0.00006 0.00000 2.07047 R22 2.07148 0.00002 0.00005 -0.00003 0.00003 2.07151 R23 2.06692 -0.00002 -0.00002 -0.00001 -0.00003 2.06689 R24 2.07068 -0.00002 -0.00004 -0.00003 -0.00007 2.07061 A1 1.98223 0.00007 0.00007 0.00011 0.00017 1.98240 A2 1.91434 -0.00004 -0.00001 -0.00001 -0.00003 1.91432 A3 1.85238 -0.00002 -0.00004 -0.00018 -0.00022 1.85216 A4 1.94486 -0.00004 0.00005 -0.00035 -0.00029 1.94457 A5 1.88486 0.00002 0.00008 0.00032 0.00040 1.88526 A6 1.87985 0.00001 -0.00016 0.00013 -0.00003 1.87983 A7 2.08407 -0.00009 -0.00041 0.00013 -0.00028 2.08380 A8 2.16407 0.00008 0.00031 -0.00005 0.00026 2.16433 A9 2.03469 0.00001 0.00009 -0.00008 0.00000 2.03469 A10 2.17318 -0.00003 -0.00001 -0.00007 -0.00008 2.17310 A11 2.05459 0.00002 -0.00004 0.00015 0.00011 2.05470 A12 2.05467 0.00001 0.00004 -0.00008 -0.00004 2.05463 A13 2.08645 0.00001 -0.00002 0.00004 0.00001 2.08647 A14 2.08845 -0.00001 -0.00001 0.00000 0.00000 2.08844 A15 2.10737 0.00000 0.00003 -0.00004 -0.00001 2.10736 A16 2.07837 0.00002 0.00000 0.00006 0.00006 2.07843 A17 2.14060 0.00001 0.00000 0.00003 0.00003 2.14063 A18 2.06352 -0.00002 0.00000 -0.00008 -0.00008 2.06345 A19 2.06038 -0.00001 0.00000 0.00001 0.00000 2.06038 A20 1.97219 -0.00003 0.00006 -0.00045 -0.00040 1.97179 A21 1.83559 0.00002 -0.00013 0.00042 0.00029 1.83588 A22 1.97353 0.00004 0.00008 0.00016 0.00024 1.97377 A23 1.84111 -0.00001 -0.00008 0.00030 0.00023 1.84134 A24 1.73827 -0.00001 0.00003 -0.00039 -0.00035 1.73791 A25 2.11889 0.00001 -0.00006 0.00011 0.00006 2.11894 A26 2.12637 -0.00002 0.00003 -0.00026 -0.00023 2.12615 A27 2.03746 0.00001 0.00002 0.00015 0.00017 2.03764 A28 2.01433 -0.00011 0.00005 -0.00048 -0.00043 2.01390 A29 2.01528 0.00001 -0.00001 0.00016 0.00015 2.01543 A30 2.25253 0.00009 -0.00004 0.00032 0.00028 2.25281 A31 1.95234 -0.00003 -0.00016 -0.00025 -0.00042 1.95193 A32 1.90927 0.00003 0.00000 0.00019 0.00019 1.90946 A33 1.95791 -0.00001 0.00008 0.00001 0.00010 1.95800 A34 1.86704 -0.00001 0.00007 -0.00012 -0.00005 1.86699 A35 1.89628 0.00003 0.00006 0.00015 0.00021 1.89649 A36 1.87731 0.00000 -0.00005 0.00002 -0.00002 1.87729 A37 1.96094 -0.00001 0.00003 0.00006 0.00009 1.96103 A38 1.91332 0.00001 -0.00008 0.00026 0.00018 1.91349 A39 1.93693 -0.00002 -0.00002 -0.00011 -0.00013 1.93680 A40 1.87849 0.00000 0.00001 -0.00012 -0.00012 1.87837 A41 1.88615 0.00001 0.00003 -0.00006 -0.00002 1.88613 A42 1.88556 0.00001 0.00004 -0.00004 -0.00001 1.88555 D1 2.81214 0.00004 0.00379 0.00117 0.00496 2.81710 D2 -0.29977 0.00004 0.00415 0.00134 0.00549 -0.29428 D3 -1.28212 0.00001 0.00390 0.00077 0.00468 -1.27745 D4 1.88915 0.00001 0.00426 0.00095 0.00521 1.89435 D5 0.74401 -0.00001 0.00369 0.00083 0.00452 0.74852 D6 -2.36791 -0.00001 0.00404 0.00100 0.00505 -2.36286 D7 1.17496 -0.00001 0.00007 0.00021 0.00028 1.17523 D8 -3.04280 -0.00002 0.00006 0.00002 0.00008 -3.04272 D9 -0.96111 -0.00001 0.00006 0.00018 0.00024 -0.96087 D10 -0.99758 0.00002 -0.00001 0.00042 0.00041 -0.99717 D11 1.06785 0.00001 -0.00002 0.00024 0.00022 1.06806 D12 -3.13365 0.00002 -0.00003 0.00040 0.00037 -3.13327 D13 -3.05888 0.00002 0.00011 0.00026 0.00037 -3.05851 D14 -0.99345 0.00000 0.00010 0.00007 0.00017 -0.99328 D15 1.08824 0.00001 0.00009 0.00024 0.00033 1.08857 D16 0.97526 -0.00003 -0.00011 -0.00117 -0.00129 0.97397 D17 3.06308 -0.00003 -0.00014 -0.00112 -0.00126 3.06182 D18 -1.13868 -0.00002 -0.00016 -0.00107 -0.00123 -1.13991 D19 -3.09772 0.00000 0.00000 -0.00130 -0.00130 -3.09902 D20 -1.00990 0.00000 -0.00002 -0.00124 -0.00127 -1.01117 D21 1.07152 0.00001 -0.00004 -0.00120 -0.00124 1.07028 D22 -1.03341 0.00001 0.00003 -0.00103 -0.00100 -1.03441 D23 1.05440 0.00001 0.00000 -0.00097 -0.00097 1.05344 D24 3.13583 0.00002 -0.00002 -0.00092 -0.00094 3.13489 D25 -3.13111 0.00002 0.00037 0.00040 0.00077 -3.13034 D26 -0.03191 0.00000 0.00010 0.00031 0.00041 -0.03150 D27 -0.01703 0.00001 0.00005 0.00024 0.00029 -0.01675 D28 3.08217 0.00000 -0.00023 0.00015 -0.00008 3.08209 D29 -3.06515 -0.00001 -0.00036 -0.00041 -0.00077 -3.06592 D30 0.04271 0.00000 -0.00029 -0.00032 -0.00061 0.04210 D31 0.10535 -0.00001 0.00000 -0.00024 -0.00025 0.10510 D32 -3.06998 0.00000 0.00006 -0.00015 -0.00009 -3.07006 D33 0.01161 -0.00002 -0.00003 -0.00034 -0.00037 0.01124 D34 3.10768 -0.00001 -0.00012 -0.00023 -0.00035 3.10733 D35 -3.08760 0.00000 0.00025 -0.00025 0.00000 -3.08760 D36 0.00847 0.00000 0.00016 -0.00014 0.00002 0.00849 D37 -0.09219 0.00002 -0.00004 0.00043 0.00038 -0.09180 D38 3.09009 0.00001 -0.00007 0.00006 -0.00001 3.09008 D39 3.09543 0.00001 0.00005 0.00031 0.00037 3.09580 D40 -0.00547 0.00001 0.00002 -0.00005 -0.00003 -0.00550 D41 0.17452 -0.00001 0.00009 -0.00044 -0.00035 0.17417 D42 2.53285 0.00001 0.00028 -0.00072 -0.00043 2.53241 D43 -1.87201 0.00000 0.00028 -0.00114 -0.00086 -1.87287 D44 -3.00595 -0.00001 0.00011 -0.00009 0.00002 -3.00593 D45 -0.64763 0.00002 0.00031 -0.00036 -0.00006 -0.64769 D46 1.23070 0.00000 0.00031 -0.00079 -0.00048 1.23022 D47 -0.18479 0.00001 -0.00006 0.00035 0.00029 -0.18450 D48 2.98889 0.00000 -0.00012 0.00027 0.00015 2.98904 D49 -2.54254 0.00001 -0.00025 0.00088 0.00064 -2.54190 D50 0.63114 0.00000 -0.00031 0.00080 0.00049 0.63163 D51 1.85880 0.00001 -0.00028 0.00111 0.00083 1.85963 D52 -1.25071 0.00000 -0.00034 0.00103 0.00068 -1.25002 D53 0.39369 0.00001 0.00039 0.00406 0.00446 0.39815 D54 -2.79247 0.00001 0.00039 0.00403 0.00442 -2.78805 D55 2.79179 0.00001 0.00054 0.00375 0.00429 2.79608 D56 -0.39437 0.00001 0.00054 0.00372 0.00425 -0.39012 D57 -1.54547 0.00001 0.00050 0.00395 0.00445 -1.54102 D58 1.55155 0.00000 0.00050 0.00391 0.00441 1.55596 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.015058 0.001800 NO RMS Displacement 0.003850 0.001200 NO Predicted change in Energy=-5.887482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010653 -0.143549 -0.055577 2 6 0 -0.081003 -0.099606 1.464410 3 6 0 1.040141 0.371979 2.201784 4 6 0 1.097219 0.446387 3.612799 5 6 0 0.023669 0.033533 4.354323 6 6 0 -1.211286 -0.369768 3.662372 7 6 0 -1.165856 -0.525032 2.197682 8 1 0 -2.039655 -0.961516 1.725628 9 7 0 -1.969321 -1.557615 4.390579 10 8 0 -1.722658 -1.685679 5.570614 11 8 0 -2.749427 -2.178629 3.701220 12 1 0 -1.934378 0.455054 3.851805 13 1 0 0.030311 0.024632 5.439654 14 1 0 2.006122 0.789726 4.096083 15 1 0 1.929157 0.659638 1.643103 16 6 0 -1.059622 -1.063683 -0.692014 17 1 0 -2.077329 -0.679124 -0.553648 18 1 0 -0.884704 -1.123154 -1.769637 19 1 0 -1.012690 -2.082914 -0.292754 20 6 0 -0.100369 1.291748 -0.622654 21 1 0 0.670696 1.952324 -0.209446 22 1 0 0.031769 1.266995 -1.708111 23 1 0 -1.078760 1.736919 -0.410105 24 1 0 0.984444 -0.539530 -0.303781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522249 0.000000 3 C 2.542757 1.422348 0.000000 4 C 3.877162 2.510357 1.414128 0.000000 5 C 4.413587 2.894871 2.404410 1.368509 0.000000 6 C 3.913546 2.486275 2.784319 2.449034 1.471925 7 C 2.560702 1.376801 2.381400 2.840374 2.525484 8 H 2.821100 2.155792 3.389701 3.922191 3.486756 9 N 5.060065 3.775446 4.191779 3.744947 2.550505 10 O 6.079733 4.698039 4.818302 4.041096 2.735820 11 O 5.075033 4.055385 4.807779 4.657813 3.606975 12 H 4.396212 3.072833 3.402534 3.041017 2.064984 13 H 5.497956 3.978742 3.409429 2.157213 1.085388 14 H 4.708998 3.474580 2.167026 1.085149 2.137436 15 H 2.700645 2.156183 1.088679 2.148791 3.372478 16 C 1.533635 2.556816 3.852817 5.046156 5.276639 17 H 2.192274 2.897191 4.291368 5.357594 5.386117 18 H 2.159072 3.486065 4.659681 5.946604 6.298091 19 H 2.195784 2.808768 4.057503 5.109053 5.210443 20 C 1.545867 2.508402 3.181853 4.481955 5.135056 21 H 2.209207 2.752683 2.906546 4.130294 4.992834 22 H 2.173086 3.456184 4.135836 5.488230 6.186647 23 H 2.191507 2.807516 3.629705 4.752275 5.178479 24 H 1.099375 2.110738 2.666797 4.040341 4.790556 6 7 8 9 10 6 C 0.000000 7 C 1.473597 0.000000 8 H 2.187999 1.084840 0.000000 9 N 1.586153 2.553543 2.731711 0.000000 10 O 2.373713 3.610236 3.925407 1.212323 0.000000 11 O 2.374735 2.739107 2.426542 1.212205 2.189039 12 H 1.113139 2.070585 2.557026 2.083827 2.753520 13 H 2.203599 3.499047 4.364772 2.757280 2.452594 14 H 3.447354 3.923514 5.005419 4.626109 4.712290 15 H 3.872920 3.360075 4.287939 5.259559 5.853342 16 C 4.411938 2.941389 2.610727 5.186933 6.328271 17 H 4.315154 2.902472 2.297012 5.022827 6.216553 18 H 5.493720 4.021991 3.684686 6.270040 7.409311 19 H 4.314780 2.941551 2.527064 4.808813 5.919539 20 C 4.728237 3.519978 3.788464 6.061712 7.060699 21 H 4.891313 3.912094 4.425040 6.359999 7.236871 22 H 5.750328 4.461040 4.587768 7.012617 8.048363 23 H 4.587021 3.453195 3.572985 5.890128 6.920822 24 H 4.536565 3.298684 3.666299 5.638993 6.568910 11 12 13 14 15 11 O 0.000000 12 H 2.761027 0.000000 13 H 3.950122 2.562525 0.000000 14 H 5.619813 3.962224 2.508860 0.000000 15 H 5.846431 4.455011 4.292161 2.457633 0.000000 16 C 4.837257 4.870118 6.322163 5.979949 4.165982 17 H 4.561155 4.551353 6.391955 6.360196 4.761295 18 H 5.875500 5.932382 7.357210 6.813417 4.768957 19 H 4.356288 4.946530 6.195975 6.052039 4.463586 20 C 6.144666 4.907589 6.194695 5.191899 3.106798 21 H 6.637419 5.051929 6.003201 4.655382 2.585865 22 H 6.990582 5.952953 7.254930 6.149351 3.898666 23 H 5.918246 4.532012 6.195292 5.542508 3.797863 24 H 5.715635 5.174710 5.849419 4.708456 2.474034 16 17 18 19 20 16 C 0.000000 17 H 1.096703 0.000000 18 H 1.093345 1.760155 0.000000 19 H 1.095647 1.781052 1.765985 0.000000 20 C 2.544216 2.792395 2.786126 3.511340 0.000000 21 H 3.510437 3.820292 3.783124 4.373085 1.096195 22 H 2.766884 3.093292 2.560570 3.783652 1.093750 23 H 2.814820 2.618207 3.172696 3.822206 1.095720 24 H 2.145616 3.075122 2.446030 2.524025 2.152226 21 22 23 24 21 H 0.000000 22 H 1.767456 0.000000 23 H 1.774051 1.771701 0.000000 24 H 2.513299 2.478561 3.074140 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 -2.524095 -0.284300 -0.344007 2 6 0 -1.124462 0.283813 -0.155549 3 6 0 -0.891850 1.664419 -0.406332 4 6 0 0.364271 2.301329 -0.278802 5 6 0 1.457174 1.568825 0.097782 6 6 0 1.277234 0.157452 0.474891 7 6 0 -0.032368 -0.467114 0.217306 8 1 0 -0.099412 -1.539675 0.365611 9 7 0 2.498619 -0.758771 0.045199 10 8 0 3.550577 -0.179094 -0.119385 11 8 0 2.260820 -1.945326 -0.025356 12 1 0 1.406645 0.132141 1.580192 13 1 0 2.452854 1.995481 0.165999 14 1 0 0.459287 3.354744 -0.521369 15 1 0 -1.730268 2.263769 -0.757128 16 6 0 -2.552669 -1.811163 -0.485106 17 1 0 -2.261066 -2.312394 0.445750 18 1 0 -3.570746 -2.135546 -0.716837 19 1 0 -1.901404 -2.164311 -1.292313 20 6 0 -3.439211 0.193436 0.806660 21 1 0 -3.463656 1.285883 0.893873 22 1 0 -4.462968 -0.147457 0.627767 23 1 0 -3.108041 -0.216819 1.767191 24 1 0 -2.906884 0.150752 -1.278259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6310732 0.5936759 0.4596629 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 690.4417982064 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= 5.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000381 0.000054 -0.000097 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.975829182 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.000018166 -0.000039428 0.000022234 2 6 -0.000015822 -0.000012755 -0.000018442 3 6 -0.000003689 0.000026944 -0.000020938 4 6 0.000011708 -0.000012079 -0.000015852 5 6 -0.000007993 -0.000010223 -0.000018191 6 6 0.000046718 0.000000754 -0.000019361 7 6 0.000001665 0.000034256 0.000051250 8 1 0.000002304 0.000000216 -0.000006636 9 7 -0.000053771 -0.000058718 -0.000016914 10 8 0.000038033 0.000035305 0.000032914 11 8 0.000018580 0.000009430 0.000002581 12 1 -0.000003587 0.000003373 0.000000953 13 1 -0.000002798 0.000005231 0.000003285 14 1 0.000008726 -0.000008192 -0.000006728 15 1 0.000002355 0.000004250 -0.000009823 16 6 0.000005325 0.000009438 -0.000004152 17 1 -0.000015481 0.000011517 0.000005314 18 1 -0.000010607 0.000000695 0.000002247 19 1 -0.000003125 -0.000000370 -0.000001459 20 6 -0.000016267 -0.000002563 -0.000004712 21 1 0.000004194 0.000008886 0.000006119 22 1 -0.000003782 -0.000012639 0.000004943 23 1 -0.000000390 -0.000003993 0.000008740 24 1 0.000015872 0.000010665 0.000002628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058718 RMS 0.000018534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058869 RMS 0.000013227 Search for a local minimum. Step number 39 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 31 30 33 34 32 35 36 37 38 39 DE= -9.44D-07 DEPred=-5.89D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.69D-02 DXMaxT set to 2.38D-01 ITU= 0 1 1 1 0 -1 -1 0 0 1 0 0 1 0 -1 -1 -1 1 1 -1 ITU= -1 -1 -1 0 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00143 0.00181 0.00256 0.00370 0.00458 Eigenvalues --- 0.01484 0.01636 0.02006 0.02096 0.02152 Eigenvalues --- 0.02197 0.02313 0.03466 0.04066 0.04810 Eigenvalues --- 0.05223 0.05260 0.05276 0.05542 0.05603 Eigenvalues --- 0.05756 0.07025 0.07862 0.11898 0.13803 Eigenvalues --- 0.14858 0.15848 0.15890 0.15931 0.16017 Eigenvalues --- 0.16147 0.16165 0.16439 0.16587 0.16762 Eigenvalues --- 0.19179 0.20007 0.20919 0.21935 0.23342 Eigenvalues --- 0.23824 0.27897 0.28474 0.28888 0.33185 Eigenvalues --- 0.33889 0.34050 0.34060 0.34072 0.34151 Eigenvalues --- 0.34188 0.34368 0.34535 0.35093 0.35149 Eigenvalues --- 0.35387 0.35677 0.38547 0.42026 0.42296 Eigenvalues --- 0.45299 0.46165 0.47358 0.47981 0.77793 Eigenvalues --- 1.03845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-5.09462675D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50995 -0.48527 -0.00481 -0.03626 0.01639 Iteration 1 RMS(Cart)= 0.00197351 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87663 -0.00004 0.00002 -0.00010 -0.00008 2.87655 R2 2.89815 -0.00001 -0.00004 -0.00004 -0.00008 2.89807 R3 2.92126 -0.00001 -0.00006 0.00002 -0.00004 2.92122 R4 2.07752 0.00001 0.00009 -0.00002 0.00007 2.07759 R5 2.68785 -0.00001 -0.00004 0.00002 -0.00001 2.68784 R6 2.60178 0.00000 0.00002 -0.00004 -0.00002 2.60176 R7 2.67232 -0.00001 -0.00002 -0.00002 -0.00004 2.67227 R8 2.05731 0.00001 0.00001 0.00000 0.00001 2.05731 R9 2.58611 0.00001 0.00003 0.00000 0.00003 2.58613 R10 2.05064 0.00000 0.00000 0.00000 0.00000 2.05063 R11 2.78154 -0.00002 -0.00011 -0.00001 -0.00012 2.78142 R12 2.05109 0.00000 0.00002 0.00000 0.00002 2.05110 R13 2.78470 -0.00003 -0.00012 -0.00004 -0.00015 2.78454 R14 2.99739 0.00002 0.00041 0.00007 0.00049 2.99788 R15 2.10353 0.00001 0.00002 -0.00002 0.00000 2.10353 R16 2.05005 0.00000 -0.00005 0.00004 -0.00001 2.05004 R17 2.29096 0.00003 0.00001 0.00001 0.00002 2.29098 R18 2.29074 -0.00001 -0.00005 -0.00003 -0.00008 2.29065 R19 2.07247 0.00001 0.00008 -0.00003 0.00005 2.07252 R20 2.06612 0.00000 0.00000 -0.00001 -0.00001 2.06611 R21 2.07047 0.00000 0.00001 -0.00001 0.00000 2.07047 R22 2.07151 0.00001 0.00002 0.00002 0.00004 2.07155 R23 2.06689 -0.00001 -0.00002 0.00000 -0.00002 2.06687 R24 2.07061 0.00000 -0.00004 0.00003 -0.00002 2.07059 A1 1.98240 0.00003 0.00001 0.00014 0.00015 1.98255 A2 1.91432 -0.00002 -0.00002 -0.00005 -0.00007 1.91425 A3 1.85216 -0.00001 -0.00008 -0.00004 -0.00012 1.85203 A4 1.94457 -0.00001 -0.00011 0.00001 -0.00011 1.94446 A5 1.88526 0.00001 0.00022 0.00002 0.00024 1.88550 A6 1.87983 0.00000 -0.00001 -0.00009 -0.00010 1.87973 A7 2.08380 -0.00004 -0.00012 -0.00009 -0.00022 2.08358 A8 2.16433 0.00003 0.00008 0.00007 0.00015 2.16448 A9 2.03469 0.00001 0.00003 0.00004 0.00007 2.03476 A10 2.17310 -0.00001 -0.00006 -0.00001 -0.00007 2.17302 A11 2.05470 0.00001 0.00006 0.00000 0.00006 2.05476 A12 2.05463 0.00001 -0.00001 0.00002 0.00001 2.05464 A13 2.08647 0.00000 0.00001 -0.00003 -0.00002 2.08645 A14 2.08844 0.00000 -0.00001 0.00002 0.00001 2.08846 A15 2.10736 0.00000 0.00000 0.00000 0.00001 2.10737 A16 2.07843 0.00001 0.00003 0.00003 0.00006 2.07849 A17 2.14063 0.00001 0.00002 0.00003 0.00005 2.14068 A18 2.06345 -0.00001 -0.00004 -0.00006 -0.00010 2.06335 A19 2.06038 0.00000 0.00000 0.00001 0.00001 2.06039 A20 1.97179 -0.00002 -0.00019 -0.00019 -0.00038 1.97141 A21 1.83588 0.00001 0.00012 0.00008 0.00020 1.83608 A22 1.97377 0.00003 0.00017 0.00012 0.00029 1.97406 A23 1.84134 -0.00001 0.00008 0.00002 0.00010 1.84143 A24 1.73791 0.00000 -0.00019 -0.00003 -0.00022 1.73769 A25 2.11894 0.00000 0.00002 -0.00002 0.00000 2.11894 A26 2.12615 -0.00001 -0.00013 -0.00004 -0.00016 2.12598 A27 2.03764 0.00001 0.00011 0.00006 0.00017 2.03781 A28 2.01390 -0.00006 -0.00023 -0.00016 -0.00039 2.01351 A29 2.01543 0.00002 0.00008 0.00009 0.00018 2.01561 A30 2.25281 0.00004 0.00015 0.00006 0.00021 2.25302 A31 1.95193 -0.00001 -0.00026 0.00007 -0.00019 1.95174 A32 1.90946 0.00000 0.00011 -0.00006 0.00004 1.90951 A33 1.95800 0.00000 0.00004 0.00005 0.00008 1.95809 A34 1.86699 0.00000 0.00000 0.00000 0.00000 1.86699 A35 1.89649 0.00001 0.00011 -0.00002 0.00009 1.89658 A36 1.87729 0.00000 0.00000 -0.00004 -0.00003 1.87725 A37 1.96103 0.00000 0.00004 0.00004 0.00007 1.96111 A38 1.91349 -0.00002 0.00011 -0.00015 -0.00005 1.91345 A39 1.93680 -0.00001 -0.00008 0.00005 -0.00003 1.93677 A40 1.87837 0.00001 -0.00005 0.00003 -0.00002 1.87835 A41 1.88613 0.00000 -0.00001 -0.00004 -0.00004 1.88609 A42 1.88555 0.00001 -0.00001 0.00007 0.00006 1.88561 D1 2.81710 0.00002 0.00230 0.00009 0.00239 2.81949 D2 -0.29428 0.00001 0.00265 -0.00036 0.00229 -0.29200 D3 -1.27745 0.00001 0.00215 0.00016 0.00231 -1.27514 D4 1.89435 0.00000 0.00249 -0.00029 0.00220 1.89656 D5 0.74852 -0.00001 0.00208 0.00001 0.00209 0.75061 D6 -2.36286 -0.00001 0.00243 -0.00044 0.00199 -2.36088 D7 1.17523 -0.00001 0.00001 -0.00052 -0.00051 1.17472 D8 -3.04272 -0.00001 -0.00008 -0.00052 -0.00060 -3.04332 D9 -0.96087 -0.00001 0.00002 -0.00058 -0.00055 -0.96142 D10 -0.99717 0.00001 0.00011 -0.00056 -0.00045 -0.99762 D11 1.06806 0.00000 0.00003 -0.00056 -0.00054 1.06753 D12 -3.13327 0.00000 0.00013 -0.00062 -0.00049 -3.13377 D13 -3.05851 0.00001 0.00005 -0.00047 -0.00042 -3.05893 D14 -0.99328 0.00000 -0.00003 -0.00047 -0.00050 -0.99378 D15 1.08857 0.00000 0.00007 -0.00053 -0.00046 1.08811 D16 0.97397 -0.00001 -0.00062 0.00043 -0.00019 0.97378 D17 3.06182 -0.00001 -0.00059 0.00039 -0.00020 3.06162 D18 -1.13991 -0.00001 -0.00058 0.00041 -0.00017 -1.14008 D19 -3.09902 0.00000 -0.00070 0.00058 -0.00013 -3.09915 D20 -1.01117 0.00000 -0.00067 0.00054 -0.00014 -1.01131 D21 1.07028 0.00000 -0.00066 0.00056 -0.00011 1.07018 D22 -1.03441 0.00001 -0.00051 0.00055 0.00004 -1.03437 D23 1.05344 0.00001 -0.00048 0.00051 0.00003 1.05347 D24 3.13489 0.00001 -0.00047 0.00053 0.00006 3.13495 D25 -3.13034 0.00000 0.00053 -0.00025 0.00028 -3.13006 D26 -0.03150 0.00000 0.00032 -0.00019 0.00013 -0.03137 D27 -0.01675 0.00001 0.00021 0.00017 0.00038 -0.01636 D28 3.08209 0.00000 0.00000 0.00023 0.00023 3.08233 D29 -3.06592 0.00000 -0.00051 0.00032 -0.00019 -3.06611 D30 0.04210 0.00000 -0.00044 0.00032 -0.00012 0.04198 D31 0.10510 0.00000 -0.00017 -0.00012 -0.00029 0.10482 D32 -3.07006 0.00000 -0.00010 -0.00012 -0.00022 -3.07028 D33 0.01124 -0.00001 -0.00022 -0.00019 -0.00041 0.01083 D34 3.10733 0.00000 -0.00022 -0.00011 -0.00033 3.10700 D35 -3.08760 -0.00001 -0.00001 -0.00025 -0.00026 -3.08786 D36 0.00849 0.00000 -0.00001 -0.00017 -0.00018 0.00831 D37 -0.09180 0.00001 0.00017 0.00014 0.00032 -0.09149 D38 3.09008 0.00001 -0.00003 0.00020 0.00017 3.09025 D39 3.09580 0.00000 0.00018 0.00006 0.00023 3.09603 D40 -0.00550 0.00001 -0.00003 0.00012 0.00009 -0.00541 D41 0.17417 0.00000 -0.00014 -0.00009 -0.00023 0.17394 D42 2.53241 0.00001 -0.00009 -0.00010 -0.00020 2.53222 D43 -1.87287 0.00000 -0.00033 -0.00018 -0.00050 -1.87337 D44 -3.00593 -0.00001 0.00006 -0.00015 -0.00009 -3.00602 D45 -0.64769 0.00001 0.00010 -0.00016 -0.00006 -0.64774 D46 1.23022 0.00000 -0.00013 -0.00023 -0.00036 1.22986 D47 -0.18450 0.00000 0.00014 0.00008 0.00023 -0.18427 D48 2.98904 0.00000 0.00008 0.00009 0.00017 2.98921 D49 -2.54190 0.00001 0.00025 0.00023 0.00048 -2.54142 D50 0.63163 0.00001 0.00019 0.00023 0.00042 0.63206 D51 1.85963 0.00000 0.00035 0.00020 0.00056 1.86018 D52 -1.25002 0.00000 0.00029 0.00021 0.00050 -1.24952 D53 0.39815 0.00000 0.00257 0.00121 0.00379 0.40194 D54 -2.78805 0.00000 0.00255 0.00121 0.00376 -2.78429 D55 2.79608 0.00000 0.00255 0.00116 0.00371 2.79979 D56 -0.39012 0.00000 0.00253 0.00116 0.00368 -0.38644 D57 -1.54102 0.00000 0.00260 0.00120 0.00380 -1.53722 D58 1.55596 0.00000 0.00258 0.00120 0.00378 1.55974 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009355 0.001800 NO RMS Displacement 0.001973 0.001200 NO Predicted change in Energy=-1.556142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010927 -0.144080 -0.055558 2 6 0 -0.081490 -0.099838 1.464366 3 6 0 1.039344 0.372840 2.201498 4 6 0 1.096503 0.447386 3.612480 5 6 0 0.023204 0.034027 4.354114 6 6 0 -1.211442 -0.370340 3.662364 7 6 0 -1.166037 -0.525776 2.197772 8 1 0 -2.039518 -0.962856 1.725691 9 7 0 -1.968186 -1.558857 4.391378 10 8 0 -1.723838 -1.683315 5.572291 11 8 0 -2.744908 -2.183580 3.701624 12 1 0 -1.935417 0.453690 3.851869 13 1 0 0.029822 0.025334 5.439457 14 1 0 2.005237 0.791299 4.095671 15 1 0 1.928083 0.661148 1.642703 16 6 0 -1.061145 -1.062529 -0.692271 17 1 0 -2.078268 -0.676433 -0.553672 18 1 0 -0.886406 -1.121854 -1.769924 19 1 0 -1.015666 -2.081986 -0.293427 20 6 0 -0.098359 1.291298 -0.622730 21 1 0 0.673502 1.950852 -0.209315 22 1 0 0.034146 1.266251 -1.708125 23 1 0 -1.076173 1.737875 -0.410521 24 1 0 0.983758 -0.541419 -0.303407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522205 0.000000 3 C 2.542554 1.422342 0.000000 4 C 3.876950 2.510282 1.414106 0.000000 5 C 4.413400 2.894741 2.404390 1.368523 0.000000 6 C 3.913487 2.486193 2.784328 2.449035 1.471863 7 C 2.560756 1.376790 2.381434 2.840339 2.525368 8 H 2.821068 2.155681 3.389670 3.922165 3.486718 9 N 5.060406 3.775680 4.191928 3.744864 2.550353 10 O 6.080790 4.698910 4.819252 4.041666 2.735941 11 O 5.074508 4.054762 4.806893 4.656862 3.606379 12 H 4.396474 3.073045 3.402861 3.041362 2.065083 13 H 5.497778 3.978619 3.409439 2.157262 1.085398 14 H 4.708775 3.474524 2.167014 1.085149 2.137453 15 H 2.700416 2.156221 1.088683 2.148777 3.372476 16 C 1.533593 2.556870 3.853081 5.046402 5.276765 17 H 2.192126 2.896905 4.290855 5.357141 5.385842 18 H 2.159063 3.486121 4.659916 5.946824 6.298198 19 H 2.195806 2.809170 4.058804 5.110293 5.211181 20 C 1.545846 2.508290 3.180283 4.480724 5.134636 21 H 2.209259 2.752554 2.904476 4.128615 4.992193 22 H 2.173026 3.456049 4.134460 5.487075 6.186214 23 H 2.191462 2.807452 3.627861 4.750834 5.178173 24 H 1.099411 2.110633 2.667117 4.040374 4.790230 6 7 8 9 10 6 C 0.000000 7 C 1.473517 0.000000 8 H 2.188032 1.084835 0.000000 9 N 1.586410 2.553939 2.732433 0.000000 10 O 2.373663 3.610875 3.926200 1.212333 0.000000 11 O 2.375057 2.739109 2.427355 1.212162 2.189120 12 H 1.113139 2.070588 2.556965 2.083864 2.751620 13 H 2.203487 3.498903 4.364716 2.756840 2.452030 14 H 3.447344 3.923479 5.005387 4.625880 4.712761 15 H 3.872933 3.360129 4.287905 5.259710 5.854460 16 C 4.411866 2.941336 2.610305 5.187732 6.330030 17 H 4.315094 2.902638 2.297615 5.024371 6.218268 18 H 5.493649 4.021954 3.684328 6.270794 7.411117 19 H 4.314666 2.941169 2.525384 4.809195 5.921748 20 C 4.728851 3.520927 3.790038 6.063078 7.061784 21 H 4.891916 3.913011 4.426558 6.361049 7.237498 22 H 5.750833 4.461820 4.589128 7.013880 8.049529 23 H 4.588165 3.454763 3.575665 5.892568 6.922287 24 H 4.536024 3.298145 3.665384 5.638276 6.569538 11 12 13 14 15 11 O 0.000000 12 H 2.762796 0.000000 13 H 3.949493 2.562439 0.000000 14 H 5.618634 3.962597 2.508929 0.000000 15 H 5.845381 4.455344 4.292202 2.457630 0.000000 16 C 4.837161 4.869546 6.322321 5.980282 4.166371 17 H 4.563271 4.550425 6.391722 6.359688 4.760675 18 H 5.875298 5.931890 7.357356 6.813733 4.769326 19 H 4.354426 4.945612 6.196758 6.053578 4.465316 20 C 6.146465 4.909013 6.194289 5.190224 3.104150 21 H 6.638862 5.053827 6.002547 4.653062 2.582108 22 H 6.992128 5.954240 7.254504 6.147751 3.896306 23 H 5.922180 4.533806 6.195019 5.540475 3.794815 24 H 5.713135 5.174760 5.849076 4.708657 2.474927 16 17 18 19 20 16 C 0.000000 17 H 1.096731 0.000000 18 H 1.093338 1.760171 0.000000 19 H 1.095645 1.781131 1.765957 0.000000 20 C 2.544070 2.792270 2.785745 3.511259 0.000000 21 H 3.510372 3.820136 3.782901 4.373117 1.096218 22 H 2.766737 3.093392 2.560133 3.783407 1.093740 23 H 2.814582 2.617932 3.172072 3.822135 1.095712 24 H 2.145785 3.075201 2.446444 2.524112 2.152161 21 22 23 24 21 H 0.000000 22 H 1.767453 0.000000 23 H 1.774036 1.771727 0.000000 24 H 2.513271 2.478441 3.074081 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 -2.523964 -0.285131 -0.344059 2 6 0 -1.124431 0.283103 -0.155583 3 6 0 -0.892207 1.663723 -0.406618 4 6 0 0.363820 2.300845 -0.279461 5 6 0 1.456831 1.568635 0.097436 6 6 0 1.277214 0.157368 0.474853 7 6 0 -0.032219 -0.467485 0.217565 8 1 0 -0.099248 -1.539994 0.366220 9 7 0 2.499223 -0.758373 0.044959 10 8 0 3.551597 -0.178333 -0.115707 11 8 0 2.261206 -1.944602 -0.029512 12 1 0 1.407004 0.132054 1.580109 13 1 0 2.452468 1.995431 0.165568 14 1 0 0.458688 3.354169 -0.522471 15 1 0 -1.730779 2.262853 -0.757433 16 6 0 -2.552962 -1.812267 -0.481629 17 1 0 -2.261898 -2.311263 0.450628 18 1 0 -3.571034 -2.136915 -0.712973 19 1 0 -1.901509 -2.167574 -1.287734 20 6 0 -3.439965 0.195442 0.804693 21 1 0 -3.464124 1.288100 0.889581 22 1 0 -4.463663 -0.145457 0.625530 23 1 0 -3.109823 -0.212852 1.766403 24 1 0 -2.905774 0.148139 -1.279581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6318562 0.5935609 0.4595705 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 690.4393641502 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= 5.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000201 0.000014 -0.000038 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) = -554.975829447 A.U. after 10 cycles NFock= 10 Conv=0.22D-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 0.000006309 -0.000016510 0.000011023 2 6 -0.000027874 -0.000008804 -0.000017749 3 6 0.000016571 0.000003628 0.000009678 4 6 0.000010390 0.000001445 -0.000011304 5 6 0.000012658 -0.000002829 0.000003567 6 6 -0.000007366 -0.000008698 -0.000002269 7 6 0.000010549 0.000009741 0.000007053 8 1 -0.000001610 -0.000002993 0.000000677 9 7 0.000003649 0.000002711 -0.000006598 10 8 0.000008270 0.000003182 0.000003765 11 8 0.000009236 0.000001510 0.000013293 12 1 0.000005950 0.000002075 0.000004844 13 1 0.000004044 0.000004618 -0.000002076 14 1 0.000006262 -0.000002924 -0.000005005 15 1 -0.000002335 -0.000000789 -0.000007644 16 6 -0.000002976 0.000011130 0.000005086 17 1 -0.000005627 -0.000004777 0.000003082 18 1 -0.000006329 0.000000046 0.000000101 19 1 -0.000007665 -0.000000041 0.000002615 20 6 -0.000010733 0.000014595 -0.000006007 21 1 -0.000004036 -0.000000760 -0.000002063 22 1 -0.000006031 -0.000004801 -0.000001044 23 1 -0.000003894 -0.000000043 0.000002930 24 1 -0.000007412 -0.000000715 -0.000005955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027874 RMS 0.000007781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015292 RMS 0.000003469 Search for a local minimum. Step number 40 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 31 30 33 34 32 35 36 37 38 39 40 DE= -2.65D-07 DEPred=-1.56D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.10D-02 DXMaxT set to 2.38D-01 ITU= 0 0 1 1 1 0 -1 -1 0 0 1 0 0 1 0 -1 -1 -1 1 1 ITU= -1 -1 -1 -1 0 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00124 0.00188 0.00258 0.00351 0.00448 Eigenvalues --- 0.01491 0.01630 0.01989 0.02094 0.02152 Eigenvalues --- 0.02191 0.02318 0.03461 0.04068 0.04797 Eigenvalues --- 0.05238 0.05257 0.05318 0.05540 0.05641 Eigenvalues --- 0.05784 0.07037 0.07864 0.11870 0.13840 Eigenvalues --- 0.14833 0.15806 0.15892 0.15951 0.16016 Eigenvalues --- 0.16137 0.16164 0.16435 0.16597 0.16899 Eigenvalues --- 0.19087 0.20029 0.20917 0.21929 0.23255 Eigenvalues --- 0.23861 0.27425 0.28544 0.28696 0.33200 Eigenvalues --- 0.33897 0.34043 0.34061 0.34072 0.34159 Eigenvalues --- 0.34201 0.34391 0.34583 0.35119 0.35150 Eigenvalues --- 0.35385 0.35683 0.38591 0.42045 0.42293 Eigenvalues --- 0.45581 0.46202 0.47352 0.48057 0.77733 Eigenvalues --- 1.04038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-3.20115649D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16968 -0.19703 0.02317 -0.00065 0.00484 Iteration 1 RMS(Cart)= 0.00035258 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87655 -0.00001 -0.00001 -0.00003 -0.00004 2.87651 R2 2.89807 -0.00001 0.00000 -0.00002 -0.00002 2.89805 R3 2.92122 0.00001 0.00000 0.00004 0.00004 2.92127 R4 2.07759 0.00000 0.00000 -0.00001 0.00000 2.07758 R5 2.68784 0.00002 0.00000 0.00004 0.00004 2.68788 R6 2.60176 -0.00001 0.00000 -0.00002 -0.00002 2.60174 R7 2.67227 -0.00001 0.00000 -0.00001 -0.00002 2.67225 R8 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R9 2.58613 0.00000 0.00000 0.00001 0.00001 2.58615 R10 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R11 2.78142 0.00001 -0.00001 0.00003 0.00001 2.78143 R12 2.05110 0.00000 0.00000 0.00000 0.00000 2.05110 R13 2.78454 0.00000 -0.00002 0.00001 -0.00001 2.78453 R14 2.99788 -0.00001 0.00007 -0.00011 -0.00004 2.99784 R15 2.10353 0.00000 0.00000 0.00001 0.00001 2.10353 R16 2.05004 0.00000 0.00000 0.00001 0.00001 2.05005 R17 2.29098 0.00000 0.00000 0.00001 0.00002 2.29099 R18 2.29065 -0.00001 -0.00001 0.00000 -0.00001 2.29064 R19 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 R20 2.06611 0.00000 0.00000 0.00001 0.00001 2.06612 R21 2.07047 0.00000 0.00000 0.00000 0.00000 2.07047 R22 2.07155 0.00000 0.00001 0.00000 0.00000 2.07155 R23 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R24 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A1 1.98255 0.00000 0.00003 -0.00003 0.00000 1.98255 A2 1.91425 0.00000 -0.00001 0.00000 -0.00001 1.91424 A3 1.85203 0.00000 -0.00001 0.00005 0.00004 1.85207 A4 1.94446 0.00000 -0.00001 -0.00003 -0.00004 1.94442 A5 1.88550 0.00000 0.00003 -0.00002 0.00001 1.88551 A6 1.87973 0.00000 -0.00003 0.00003 0.00001 1.87974 A7 2.08358 -0.00001 -0.00002 -0.00003 -0.00005 2.08353 A8 2.16448 0.00001 0.00002 0.00003 0.00004 2.16453 A9 2.03476 0.00000 0.00001 0.00000 0.00001 2.03477 A10 2.17302 0.00000 -0.00001 0.00000 0.00000 2.17302 A11 2.05476 0.00000 0.00001 -0.00002 -0.00002 2.05475 A12 2.05464 0.00000 0.00000 0.00002 0.00002 2.05466 A13 2.08645 0.00000 0.00000 -0.00001 -0.00001 2.08644 A14 2.08846 0.00000 0.00000 0.00001 0.00002 2.08848 A15 2.10737 0.00000 0.00000 0.00000 -0.00001 2.10737 A16 2.07849 0.00000 0.00001 0.00001 0.00002 2.07851 A17 2.14068 0.00000 0.00001 0.00002 0.00002 2.14070 A18 2.06335 0.00000 -0.00001 -0.00003 -0.00004 2.06330 A19 2.06039 0.00000 0.00000 -0.00001 -0.00001 2.06039 A20 1.97141 -0.00001 -0.00006 -0.00003 -0.00008 1.97133 A21 1.83608 0.00000 0.00004 -0.00005 -0.00001 1.83606 A22 1.97406 0.00001 0.00003 0.00007 0.00011 1.97417 A23 1.84143 0.00000 0.00002 -0.00003 -0.00002 1.84141 A24 1.73769 0.00000 -0.00003 0.00004 0.00001 1.73770 A25 2.11894 0.00000 0.00000 -0.00001 -0.00001 2.11894 A26 2.12598 0.00000 -0.00002 -0.00001 -0.00003 2.12595 A27 2.03781 0.00000 0.00002 0.00001 0.00003 2.03784 A28 2.01351 -0.00001 -0.00005 0.00000 -0.00006 2.01345 A29 2.01561 0.00001 0.00002 0.00005 0.00007 2.01568 A30 2.25302 0.00000 0.00003 -0.00004 -0.00001 2.25301 A31 1.95174 0.00001 -0.00002 0.00003 0.00002 1.95176 A32 1.90951 0.00000 0.00001 -0.00002 -0.00001 1.90949 A33 1.95809 0.00000 0.00001 0.00000 0.00001 1.95810 A34 1.86699 0.00000 -0.00001 0.00001 0.00000 1.86699 A35 1.89658 0.00000 0.00001 -0.00003 -0.00002 1.89656 A36 1.87725 0.00000 0.00000 0.00001 0.00000 1.87726 A37 1.96111 0.00000 0.00001 -0.00001 0.00000 1.96110 A38 1.91345 -0.00001 -0.00001 -0.00002 -0.00003 1.91341 A39 1.93677 0.00000 0.00000 -0.00001 -0.00001 1.93676 A40 1.87835 0.00000 0.00000 0.00001 0.00002 1.87837 A41 1.88609 0.00000 -0.00001 0.00001 0.00000 1.88609 A42 1.88561 0.00000 0.00001 0.00002 0.00003 1.88564 D1 2.81949 0.00000 -0.00007 -0.00015 -0.00022 2.81927 D2 -0.29200 0.00000 -0.00011 -0.00013 -0.00024 -0.29224 D3 -1.27514 0.00000 -0.00008 -0.00021 -0.00028 -1.27542 D4 1.89656 0.00000 -0.00012 -0.00019 -0.00030 1.89625 D5 0.75061 0.00000 -0.00012 -0.00014 -0.00026 0.75035 D6 -2.36088 0.00000 -0.00016 -0.00012 -0.00028 -2.36116 D7 1.17472 0.00000 -0.00005 0.00022 0.00016 1.17488 D8 -3.04332 0.00000 -0.00007 0.00023 0.00016 -3.04315 D9 -0.96142 0.00000 -0.00006 0.00023 0.00017 -0.96126 D10 -0.99762 0.00000 -0.00005 0.00026 0.00021 -0.99741 D11 1.06753 0.00000 -0.00006 0.00027 0.00021 1.06774 D12 -3.13377 0.00000 -0.00006 0.00027 0.00021 -3.13355 D13 -3.05893 0.00000 -0.00003 0.00025 0.00022 -3.05871 D14 -0.99378 0.00000 -0.00004 0.00026 0.00022 -0.99356 D15 1.08811 0.00000 -0.00004 0.00026 0.00022 1.08833 D16 0.97378 0.00000 -0.00001 -0.00001 -0.00002 0.97376 D17 3.06162 0.00000 -0.00001 -0.00001 -0.00003 3.06160 D18 -1.14008 0.00000 -0.00001 -0.00001 -0.00001 -1.14009 D19 -3.09915 0.00000 0.00001 -0.00007 -0.00006 -3.09920 D20 -1.01131 0.00000 0.00001 -0.00007 -0.00006 -1.01137 D21 1.07018 0.00000 0.00001 -0.00006 -0.00005 1.07013 D22 -1.03437 0.00000 0.00002 -0.00009 -0.00006 -1.03444 D23 1.05347 0.00000 0.00002 -0.00009 -0.00007 1.05340 D24 3.13495 0.00000 0.00003 -0.00008 -0.00006 3.13490 D25 -3.13006 0.00000 0.00001 -0.00001 0.00000 -3.13005 D26 -0.03137 0.00000 0.00000 0.00006 0.00006 -0.03131 D27 -0.01636 0.00000 0.00005 -0.00003 0.00002 -0.01634 D28 3.08233 0.00000 0.00003 0.00004 0.00008 3.08240 D29 -3.06611 0.00000 0.00000 0.00008 0.00008 -3.06602 D30 0.04198 0.00000 0.00002 0.00003 0.00005 0.04203 D31 0.10482 0.00000 -0.00004 0.00011 0.00007 0.10488 D32 -3.07028 0.00000 -0.00002 0.00006 0.00004 -3.07025 D33 0.01083 0.00000 -0.00006 -0.00005 -0.00012 0.01072 D34 3.10700 0.00000 -0.00004 -0.00004 -0.00008 3.10692 D35 -3.08786 0.00000 -0.00004 -0.00013 -0.00017 -3.08803 D36 0.00831 0.00000 -0.00003 -0.00011 -0.00014 0.00817 D37 -0.09149 0.00000 0.00005 0.00006 0.00011 -0.09138 D38 3.09025 0.00000 0.00004 0.00010 0.00014 3.09040 D39 3.09603 0.00000 0.00004 0.00004 0.00008 3.09611 D40 -0.00541 0.00000 0.00002 0.00009 0.00011 -0.00530 D41 0.17394 0.00000 -0.00004 0.00001 -0.00003 0.17391 D42 2.53222 0.00000 -0.00005 0.00009 0.00004 2.53226 D43 -1.87337 0.00000 -0.00009 0.00010 0.00001 -1.87336 D44 -3.00602 0.00000 -0.00003 -0.00003 -0.00006 -3.00607 D45 -0.64774 0.00000 -0.00004 0.00005 0.00001 -0.64773 D46 1.22986 0.00000 -0.00008 0.00005 -0.00002 1.22984 D47 -0.18427 0.00000 0.00004 -0.00010 -0.00006 -0.18433 D48 2.98921 0.00000 0.00002 -0.00005 -0.00003 2.98918 D49 -2.54142 0.00000 0.00008 -0.00013 -0.00005 -2.54148 D50 0.63206 0.00000 0.00006 -0.00009 -0.00002 0.63203 D51 1.86018 0.00000 0.00010 -0.00019 -0.00010 1.86009 D52 -1.24952 0.00000 0.00008 -0.00014 -0.00007 -1.24959 D53 0.40194 0.00000 0.00046 0.00060 0.00106 0.40300 D54 -2.78429 0.00000 0.00046 0.00061 0.00107 -2.78322 D55 2.79979 0.00000 0.00044 0.00064 0.00108 2.80087 D56 -0.38644 0.00000 0.00044 0.00065 0.00108 -0.38535 D57 -1.53722 0.00000 0.00045 0.00065 0.00110 -1.53612 D58 1.55974 0.00000 0.00045 0.00065 0.00110 1.56085 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002021 0.001800 NO RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-8.575551D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010905 -0.144026 -0.055571 2 6 0 -0.081481 -0.099899 1.464337 3 6 0 1.039440 0.372638 2.201467 4 6 0 1.096653 0.447086 3.612443 5 6 0 0.023277 0.033896 4.354073 6 6 0 -1.211430 -0.370316 3.662330 7 6 0 -1.166047 -0.525762 2.197743 8 1 0 -2.039557 -0.962759 1.725633 9 7 0 -1.968275 -1.558653 4.391489 10 8 0 -1.724726 -1.682246 5.572666 11 8 0 -2.744257 -2.184134 3.701598 12 1 0 -1.935279 0.453835 3.851813 13 1 0 0.029842 0.025243 5.439415 14 1 0 2.005452 0.790811 4.095645 15 1 0 1.928156 0.660948 1.642639 16 6 0 -1.060989 -1.062561 -0.692350 17 1 0 -2.078159 -0.676541 -0.553880 18 1 0 -0.886125 -1.121912 -1.769984 19 1 0 -1.015497 -2.082002 -0.293464 20 6 0 -0.098617 1.291400 -0.622639 21 1 0 0.673104 1.951074 -0.209151 22 1 0 0.033924 1.266430 -1.708031 23 1 0 -1.076524 1.737760 -0.410407 24 1 0 0.983838 -0.541173 -0.303484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522185 0.000000 3 C 2.542516 1.422363 0.000000 4 C 3.876909 2.510289 1.414096 0.000000 5 C 4.413364 2.894727 2.404380 1.368531 0.000000 6 C 3.913471 2.486178 2.784334 2.449058 1.471869 7 C 2.560761 1.376781 2.381451 2.840356 2.525365 8 H 2.821071 2.155659 3.389679 3.922185 3.486732 9 N 5.060514 3.775735 4.191948 3.744821 2.550273 10 O 6.081147 4.699196 4.819558 4.041870 2.735988 11 O 5.074404 4.054596 4.806645 4.656593 3.606193 12 H 4.396396 3.072984 3.402820 3.041374 2.065080 13 H 5.497744 3.978605 3.409440 2.157282 1.085397 14 H 4.708738 3.474541 2.167016 1.085148 2.137457 15 H 2.700344 2.156229 1.088682 2.148781 3.372481 16 C 1.533581 2.556845 3.853022 5.046355 5.276764 17 H 2.192127 2.896970 4.290936 5.357258 5.385977 18 H 2.159047 3.486086 4.659818 5.946737 6.298172 19 H 2.195803 2.809090 4.058658 5.110144 5.211111 20 C 1.545867 2.508281 3.180389 4.480787 5.134572 21 H 2.209275 2.752536 2.904608 4.128675 4.992079 22 H 2.173021 3.456023 4.134501 5.487090 6.186142 23 H 2.191476 2.807448 3.628050 4.750985 5.178125 24 H 1.099410 2.110644 2.667006 4.040280 4.790220 6 7 8 9 10 6 C 0.000000 7 C 1.473512 0.000000 8 H 2.188053 1.084839 0.000000 9 N 1.586389 2.554008 2.732574 0.000000 10 O 2.373608 3.611050 3.926378 1.212341 0.000000 11 O 2.375086 2.739073 2.427508 1.212156 2.189116 12 H 1.113142 2.070574 2.557001 2.083854 2.751092 13 H 2.203465 3.498885 4.364716 2.756692 2.451894 14 H 3.447363 3.923494 5.005404 4.625799 4.712943 15 H 3.872939 3.360136 4.287897 5.259751 5.854846 16 C 4.411924 2.941399 2.610402 5.187937 6.330480 17 H 4.315254 2.902776 2.297736 5.024626 6.218595 18 H 5.493701 4.022015 3.684437 6.271008 7.411595 19 H 4.314692 2.941201 2.525502 4.809414 5.922356 20 C 4.728701 3.520801 3.789837 6.062994 7.061770 21 H 4.891696 3.912842 4.426324 6.360893 7.237404 22 H 5.750706 4.461721 4.588971 7.013846 8.049602 23 H 4.587959 3.454561 3.575318 5.892348 6.921977 24 H 4.536086 3.298239 3.665511 5.638529 6.570198 11 12 13 14 15 11 O 0.000000 12 H 2.763311 0.000000 13 H 3.949301 2.562396 0.000000 14 H 5.618301 3.962622 2.508953 0.000000 15 H 5.845104 4.455275 4.292228 2.457657 0.000000 16 C 4.837158 4.869626 6.322324 5.980213 4.166251 17 H 4.563509 4.550636 6.391851 6.359802 4.760686 18 H 5.875303 5.931973 7.357337 6.813614 4.769147 19 H 4.354259 4.945684 6.196703 6.053385 4.465128 20 C 6.146362 4.908723 6.194203 5.190366 3.104314 21 H 6.638694 5.053396 6.002409 4.653239 2.582385 22 H 6.992051 5.953985 7.254416 6.147828 3.896372 23 H 5.922091 4.533480 6.194932 5.540740 3.795080 24 H 5.713029 5.174725 5.849088 4.708526 2.474717 16 17 18 19 20 16 C 0.000000 17 H 1.096731 0.000000 18 H 1.093341 1.760173 0.000000 19 H 1.095645 1.781120 1.765961 0.000000 20 C 2.544043 2.792150 2.785793 3.511248 0.000000 21 H 3.510350 3.820031 3.782940 4.373121 1.096218 22 H 2.766703 3.093234 2.560178 3.783422 1.093740 23 H 2.814521 2.617767 3.172132 3.822039 1.095711 24 H 2.145782 3.075199 2.446353 2.524202 2.152183 21 22 23 24 21 H 0.000000 22 H 1.767463 0.000000 23 H 1.774036 1.771743 0.000000 24 H 2.513315 2.478411 3.074095 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 -2.524044 -0.285022 -0.343915 2 6 0 -1.124459 0.283089 -0.155606 3 6 0 -0.892185 1.663688 -0.406826 4 6 0 0.363877 2.300753 -0.279854 5 6 0 1.456852 1.568540 0.097168 6 6 0 1.277187 0.157321 0.474763 7 6 0 -0.032268 -0.467508 0.217557 8 1 0 -0.099368 -1.540004 0.366304 9 7 0 2.499248 -0.758386 0.045020 10 8 0 3.551840 -0.178413 -0.114518 11 8 0 2.261082 -1.944513 -0.030489 12 1 0 1.406948 0.132161 1.580029 13 1 0 2.452510 1.995284 0.165305 14 1 0 0.458816 3.354026 -0.523063 15 1 0 -1.730781 2.262815 -0.757585 16 6 0 -2.553172 -1.812130 -0.481629 17 1 0 -2.262158 -2.311256 0.450574 18 1 0 -3.571278 -2.136657 -0.713009 19 1 0 -1.901747 -2.167428 -1.287760 20 6 0 -3.439807 0.195446 0.805099 21 1 0 -3.463855 1.288095 0.890167 22 1 0 -4.463556 -0.145348 0.626036 23 1 0 -3.109516 -0.213030 1.766680 24 1 0 -2.906021 0.148378 -1.279307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6319398 0.5935362 0.4595699 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 690.4391606360 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= 5.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000005 0.000013 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) = -554.975829451 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000002466 -0.000005345 0.000003763 2 6 -0.000007049 -0.000002281 -0.000007403 3 6 0.000005512 0.000003353 0.000005110 4 6 0.000005654 0.000000174 -0.000006745 5 6 0.000012550 -0.000000909 0.000002130 6 6 -0.000005093 -0.000002218 -0.000003847 7 6 0.000005326 0.000003311 0.000001574 8 1 -0.000000970 -0.000002093 0.000002955 9 7 0.000006877 0.000000495 0.000005558 10 8 0.000008246 0.000002831 -0.000001625 11 8 0.000005134 0.000001408 0.000007370 12 1 0.000007061 0.000001592 0.000005448 13 1 0.000006702 0.000002714 -0.000001239 14 1 0.000005638 -0.000000537 -0.000005430 15 1 -0.000000043 -0.000003742 -0.000006889 16 6 -0.000007009 0.000003551 -0.000000386 17 1 -0.000004689 -0.000003645 0.000004308 18 1 -0.000008117 -0.000000273 0.000001517 19 1 -0.000006007 -0.000000711 0.000001801 20 6 -0.000003771 0.000005963 -0.000001551 21 1 -0.000003913 -0.000000915 -0.000003273 22 1 -0.000007350 -0.000001870 -0.000001555 23 1 -0.000004185 -0.000000597 0.000001962 24 1 -0.000008037 -0.000000256 -0.000003552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012550 RMS 0.000004608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006744 RMS 0.000001608 Search for a local minimum. Step number 41 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 31 30 33 34 32 35 36 37 38 39 40 41 DE= -4.82D-09 DEPred=-8.58D-09 R= 5.62D-01 Trust test= 5.62D-01 RLast= 2.84D-03 DXMaxT set to 2.38D-01 ITU= 0 0 0 1 1 1 0 -1 -1 0 0 1 0 0 1 0 -1 -1 -1 1 ITU= 1 -1 -1 -1 -1 0 1 1 1 1 1 1 1 0 -1 0 -1 1 -1 1 ITU= 0 Eigenvalues --- 0.00116 0.00188 0.00259 0.00369 0.00443 Eigenvalues --- 0.01444 0.01642 0.01950 0.02087 0.02140 Eigenvalues --- 0.02160 0.02320 0.03462 0.04047 0.04779 Eigenvalues --- 0.05236 0.05263 0.05304 0.05545 0.05634 Eigenvalues --- 0.05792 0.07069 0.07868 0.11965 0.13830 Eigenvalues --- 0.14907 0.15484 0.15871 0.15899 0.16014 Eigenvalues --- 0.16093 0.16157 0.16435 0.16613 0.16835 Eigenvalues --- 0.19051 0.19805 0.20956 0.21892 0.23390 Eigenvalues --- 0.23854 0.26897 0.28482 0.28762 0.33056 Eigenvalues --- 0.33899 0.34047 0.34069 0.34076 0.34161 Eigenvalues --- 0.34213 0.34381 0.34618 0.35119 0.35151 Eigenvalues --- 0.35383 0.35588 0.38641 0.42050 0.42238 Eigenvalues --- 0.44535 0.46161 0.47355 0.48147 0.77884 Eigenvalues --- 1.04001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-7.91818923D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.13000 -0.01958 -0.18495 0.07231 0.00221 Iteration 1 RMS(Cart)= 0.00013955 RMS(Int)= 0.00000001 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 2.87651 0.00000 -0.00002 0.00000 -0.00002 2.87649 R2 2.89805 0.00000 -0.00001 0.00001 0.00000 2.89805 R3 2.92127 0.00000 0.00000 0.00003 0.00003 2.92130 R4 2.07758 0.00000 0.00000 -0.00001 -0.00001 2.07757 R5 2.68788 0.00001 0.00001 0.00001 0.00002 2.68790 R6 2.60174 0.00000 -0.00001 0.00000 -0.00001 2.60173 R7 2.67225 0.00000 0.00000 0.00000 -0.00001 2.67225 R8 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R9 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R10 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R11 2.78143 0.00001 0.00001 0.00001 0.00001 2.78144 R12 2.05110 0.00000 0.00000 0.00000 0.00000 2.05110 R13 2.78453 0.00000 0.00000 -0.00001 -0.00001 2.78452 R14 2.99784 0.00000 -0.00001 0.00003 0.00001 2.99786 R15 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 R16 2.05005 0.00000 0.00001 0.00000 0.00001 2.05005 R17 2.29099 0.00000 0.00000 0.00000 0.00000 2.29099 R18 2.29064 0.00000 0.00000 0.00000 -0.00001 2.29064 R19 2.07252 0.00000 0.00000 0.00000 -0.00001 2.07251 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.07047 0.00000 0.00000 0.00000 0.00000 2.07047 R22 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R23 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R24 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A1 1.98255 0.00000 0.00001 0.00002 0.00003 1.98258 A2 1.91424 0.00000 -0.00001 -0.00004 -0.00004 1.91420 A3 1.85207 0.00000 0.00001 0.00002 0.00002 1.85209 A4 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A5 1.88551 0.00000 0.00000 -0.00001 -0.00001 1.88550 A6 1.87974 0.00000 -0.00001 0.00001 0.00000 1.87974 A7 2.08353 0.00000 -0.00002 0.00001 0.00000 2.08353 A8 2.16453 0.00000 0.00001 -0.00001 0.00000 2.16453 A9 2.03477 0.00000 0.00001 -0.00001 0.00000 2.03476 A10 2.17302 0.00000 0.00000 0.00001 0.00000 2.17302 A11 2.05475 0.00000 0.00000 -0.00001 -0.00002 2.05473 A12 2.05466 0.00000 0.00001 0.00001 0.00001 2.05467 A13 2.08644 0.00000 0.00000 0.00000 -0.00001 2.08643 A14 2.08848 0.00000 0.00000 0.00000 0.00001 2.08849 A15 2.10737 0.00000 0.00000 0.00000 0.00000 2.10737 A16 2.07851 0.00000 0.00000 0.00000 0.00001 2.07851 A17 2.14070 0.00000 0.00001 0.00000 0.00001 2.14071 A18 2.06330 0.00000 -0.00001 -0.00001 -0.00002 2.06328 A19 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 A20 1.97133 0.00000 -0.00002 -0.00002 -0.00004 1.97129 A21 1.83606 0.00000 0.00000 0.00000 -0.00001 1.83606 A22 1.97417 0.00000 0.00003 0.00000 0.00002 1.97419 A23 1.84141 0.00000 -0.00001 0.00004 0.00003 1.84144 A24 1.73770 0.00000 0.00000 0.00000 0.00000 1.73770 A25 2.11894 0.00000 -0.00001 0.00001 0.00000 2.11894 A26 2.12595 0.00000 0.00000 -0.00001 -0.00001 2.12594 A27 2.03784 0.00000 0.00001 0.00000 0.00001 2.03785 A28 2.01345 0.00000 -0.00002 -0.00001 -0.00003 2.01343 A29 2.01568 0.00000 0.00002 0.00000 0.00002 2.01569 A30 2.25301 0.00000 0.00000 0.00001 0.00001 2.25302 A31 1.95176 0.00000 0.00001 0.00003 0.00004 1.95180 A32 1.90949 0.00000 -0.00001 0.00000 -0.00001 1.90949 A33 1.95810 0.00000 0.00001 -0.00001 -0.00001 1.95809 A34 1.86699 0.00000 0.00000 0.00000 0.00000 1.86699 A35 1.89656 0.00000 -0.00001 -0.00002 -0.00003 1.89654 A36 1.87726 0.00000 0.00000 0.00000 0.00000 1.87726 A37 1.96110 0.00000 0.00000 0.00000 0.00000 1.96110 A38 1.91341 0.00000 -0.00002 0.00001 -0.00001 1.91340 A39 1.93676 0.00000 0.00001 -0.00002 -0.00002 1.93675 A40 1.87837 0.00000 0.00001 0.00000 0.00001 1.87837 A41 1.88609 0.00000 0.00000 0.00000 0.00000 1.88609 A42 1.88564 0.00000 0.00001 0.00000 0.00002 1.88566 D1 2.81927 0.00000 -0.00006 0.00002 -0.00004 2.81923 D2 -0.29224 0.00000 -0.00011 0.00003 -0.00008 -0.29232 D3 -1.27542 0.00000 -0.00005 0.00001 -0.00005 -1.27547 D4 1.89625 0.00000 -0.00011 0.00001 -0.00009 1.89616 D5 0.75035 0.00000 -0.00007 0.00001 -0.00006 0.75029 D6 -2.36116 0.00000 -0.00012 0.00002 -0.00010 -2.36126 D7 1.17488 0.00000 -0.00005 -0.00010 -0.00015 1.17473 D8 -3.04315 0.00000 -0.00004 -0.00008 -0.00013 -3.04328 D9 -0.96126 0.00000 -0.00005 -0.00009 -0.00014 -0.96140 D10 -0.99741 0.00000 -0.00005 -0.00007 -0.00012 -0.99753 D11 1.06774 0.00000 -0.00004 -0.00005 -0.00010 1.06764 D12 -3.13355 0.00000 -0.00005 -0.00005 -0.00011 -3.13366 D13 -3.05871 0.00000 -0.00004 -0.00007 -0.00011 -3.05882 D14 -0.99356 0.00000 -0.00003 -0.00006 -0.00009 -0.99365 D15 1.08833 0.00000 -0.00004 -0.00006 -0.00010 1.08823 D16 0.97376 0.00000 0.00007 -0.00003 0.00004 0.97380 D17 3.06160 0.00000 0.00006 -0.00002 0.00004 3.06164 D18 -1.14009 0.00000 0.00007 -0.00002 0.00004 -1.14005 D19 -3.09920 0.00000 0.00008 -0.00003 0.00004 -3.09916 D20 -1.01137 0.00000 0.00007 -0.00002 0.00005 -1.01132 D21 1.07013 0.00000 0.00007 -0.00002 0.00005 1.07018 D22 -1.03444 0.00000 0.00007 -0.00004 0.00003 -1.03440 D23 1.05340 0.00000 0.00007 -0.00003 0.00004 1.05344 D24 3.13490 0.00000 0.00007 -0.00003 0.00004 3.13494 D25 -3.13005 0.00000 -0.00003 -0.00008 -0.00011 -3.13016 D26 -0.03131 0.00000 -0.00001 -0.00012 -0.00013 -0.03144 D27 -0.01634 0.00000 0.00002 -0.00009 -0.00007 -0.01641 D28 3.08240 0.00000 0.00004 -0.00013 -0.00009 3.08231 D29 -3.06602 0.00000 0.00005 0.00006 0.00011 -3.06592 D30 0.04203 0.00000 0.00004 0.00008 0.00012 0.04215 D31 0.10488 0.00000 0.00000 0.00007 0.00006 0.10495 D32 -3.07025 0.00000 -0.00001 0.00009 0.00008 -3.07017 D33 0.01072 0.00000 -0.00003 0.00004 0.00000 0.01072 D34 3.10692 0.00000 -0.00002 0.00004 0.00002 3.10694 D35 -3.08803 0.00000 -0.00005 0.00007 0.00003 -3.08800 D36 0.00817 0.00000 -0.00004 0.00008 0.00004 0.00822 D37 -0.09138 0.00000 0.00002 0.00004 0.00006 -0.09132 D38 3.09040 0.00000 0.00004 0.00004 0.00008 3.09048 D39 3.09611 0.00000 0.00001 0.00003 0.00004 3.09615 D40 -0.00530 0.00000 0.00003 0.00004 0.00006 -0.00524 D41 0.17391 0.00000 0.00000 -0.00006 -0.00006 0.17385 D42 2.53226 0.00000 0.00001 -0.00009 -0.00007 2.53218 D43 -1.87336 0.00000 0.00001 -0.00010 -0.00009 -1.87346 D44 -3.00607 0.00000 -0.00002 -0.00006 -0.00008 -3.00615 D45 -0.64773 0.00000 0.00000 -0.00009 -0.00009 -0.64782 D46 1.22984 0.00000 -0.00001 -0.00010 -0.00011 1.22973 D47 -0.18433 0.00000 -0.00001 0.00000 0.00000 -0.18433 D48 2.98918 0.00000 0.00000 -0.00002 -0.00002 2.98916 D49 -2.54148 0.00000 0.00000 0.00004 0.00004 -2.54144 D50 0.63203 0.00000 0.00000 0.00002 0.00002 0.63206 D51 1.86009 0.00000 -0.00001 0.00003 0.00001 1.86010 D52 -1.24959 0.00000 -0.00001 0.00001 0.00000 -1.24959 D53 0.40300 0.00000 0.00022 0.00006 0.00028 0.40328 D54 -2.78322 0.00000 0.00022 0.00007 0.00028 -2.78294 D55 2.80087 0.00000 0.00022 0.00004 0.00026 2.80113 D56 -0.38535 0.00000 0.00022 0.00004 0.00027 -0.38509 D57 -1.53612 0.00000 0.00023 0.00008 0.00030 -1.53581 D58 1.56085 0.00000 0.00023 0.00008 0.00031 1.56115 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-2.216716D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5222 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5336 -DE/DX = 0.0 ! ! R3 R(1,20) 1.5459 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4224 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3768 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4141 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3685 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0851 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4719 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0854 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4735 -DE/DX = 0.0 ! ! R14 R(6,9) 1.5864 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1131 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0848 -DE/DX = 0.0 ! ! R17 R(9,10) 1.2123 -DE/DX = 0.0 ! ! R18 R(9,11) 1.2122 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0967 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0933 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0956 -DE/DX = 0.0 ! ! R22 R(20,21) 1.0962 -DE/DX = 0.0 ! ! R23 R(20,22) 1.0937 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,16) 113.5918 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.6778 -DE/DX = 0.0 ! ! A3 A(2,1,24) 106.1159 -DE/DX = 0.0 ! ! A4 A(16,1,20) 111.407 -DE/DX = 0.0 ! ! A5 A(16,1,24) 108.0318 -DE/DX = 0.0 ! ! A6 A(20,1,24) 107.7009 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.3774 -DE/DX = 0.0 ! ! A8 A(1,2,7) 124.0182 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.5834 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.5048 -DE/DX = 0.0 ! ! A11 A(2,3,15) 117.7285 -DE/DX = 0.0 ! ! A12 A(4,3,15) 117.7234 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.544 -DE/DX = 0.0 ! ! A14 A(3,4,14) 119.6609 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.7432 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0896 -DE/DX = 0.0 ! ! A17 A(4,5,13) 122.6532 -DE/DX = 0.0 ! ! A18 A(6,5,13) 118.2186 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.0514 -DE/DX = 0.0 ! ! A20 A(5,6,9) 112.9491 -DE/DX = 0.0 ! ! A21 A(5,6,12) 105.1987 -DE/DX = 0.0 ! ! A22 A(7,6,9) 113.1114 -DE/DX = 0.0 ! ! A23 A(7,6,12) 105.5052 -DE/DX = 0.0 ! ! A24 A(9,6,12) 99.5629 -DE/DX = 0.0 ! ! A25 A(2,7,6) 121.4061 -DE/DX = 0.0 ! ! A26 A(2,7,8) 121.8081 -DE/DX = 0.0 ! ! A27 A(6,7,8) 116.7596 -DE/DX = 0.0 ! ! A28 A(6,9,10) 115.3624 -DE/DX = 0.0 ! ! A29 A(6,9,11) 115.4897 -DE/DX = 0.0 ! ! A30 A(10,9,11) 129.0879 -DE/DX = 0.0 ! ! A31 A(1,16,17) 111.8276 -DE/DX = 0.0 ! ! A32 A(1,16,18) 109.406 -DE/DX = 0.0 ! ! A33 A(1,16,19) 112.1907 -DE/DX = 0.0 ! ! A34 A(17,16,18) 106.9707 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.6651 -DE/DX = 0.0 ! ! A36 A(18,16,19) 107.5588 -DE/DX = 0.0 ! ! A37 A(1,20,21) 112.3628 -DE/DX = 0.0 ! ! A38 A(1,20,22) 109.6306 -DE/DX = 0.0 ! ! A39 A(1,20,23) 110.9684 -DE/DX = 0.0 ! ! A40 A(21,20,22) 107.6225 -DE/DX = 0.0 ! ! A41 A(21,20,23) 108.0648 -DE/DX = 0.0 ! ! A42 A(22,20,23) 108.0392 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 161.5323 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -16.744 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -73.0763 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) 108.6473 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) 42.992 -DE/DX = 0.0 ! ! D6 D(24,1,2,7) -135.2844 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) 67.3159 -DE/DX = 0.0 ! ! D8 D(2,1,16,18) -174.3599 -DE/DX = 0.0 ! ! D9 D(2,1,16,19) -55.076 -DE/DX = 0.0 ! ! D10 D(20,1,16,17) -57.1475 -DE/DX = 0.0 ! ! D11 D(20,1,16,18) 61.1767 -DE/DX = 0.0 ! ! D12 D(20,1,16,19) -179.5394 -DE/DX = 0.0 ! ! D13 D(24,1,16,17) -175.2511 -DE/DX = 0.0 ! ! D14 D(24,1,16,18) -56.927 -DE/DX = 0.0 ! ! D15 D(24,1,16,19) 62.3569 -DE/DX = 0.0 ! ! D16 D(2,1,20,21) 55.7923 -DE/DX = 0.0 ! ! D17 D(2,1,20,22) 175.4165 -DE/DX = 0.0 ! ! D18 D(2,1,20,23) -65.3226 -DE/DX = 0.0 ! ! D19 D(16,1,20,21) -177.5713 -DE/DX = 0.0 ! ! D20 D(16,1,20,22) -57.9471 -DE/DX = 0.0 ! ! D21 D(16,1,20,23) 61.3138 -DE/DX = 0.0 ! ! D22 D(24,1,20,21) -59.2688 -DE/DX = 0.0 ! ! D23 D(24,1,20,22) 60.3555 -DE/DX = 0.0 ! ! D24 D(24,1,20,23) 179.6163 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -179.3389 -DE/DX = 0.0 ! ! D26 D(1,2,3,15) -1.7938 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) -0.9365 -DE/DX = 0.0 ! ! D28 D(7,2,3,15) 176.6087 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) -175.6702 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 2.4082 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) 6.0094 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -175.9122 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) 0.6142 -DE/DX = 0.0 ! ! D34 D(2,3,4,14) 178.0135 -DE/DX = 0.0 ! ! D35 D(15,3,4,5) -176.9311 -DE/DX = 0.0 ! ! D36 D(15,3,4,14) 0.4682 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -5.2355 -DE/DX = 0.0 ! ! D38 D(3,4,5,13) 177.0667 -DE/DX = 0.0 ! ! D39 D(14,4,5,6) 177.394 -DE/DX = 0.0 ! ! D40 D(14,4,5,13) -0.3038 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) 9.9644 -DE/DX = 0.0 ! ! D42 D(4,5,6,9) 145.0876 -DE/DX = 0.0 ! ! D43 D(4,5,6,12) -107.3358 -DE/DX = 0.0 ! ! D44 D(13,5,6,7) -172.2353 -DE/DX = 0.0 ! ! D45 D(13,5,6,9) -37.1121 -DE/DX = 0.0 ! ! D46 D(13,5,6,12) 70.4645 -DE/DX = 0.0 ! ! D47 D(5,6,7,2) -10.5615 -DE/DX = 0.0 ! ! D48 D(5,6,7,8) 171.2673 -DE/DX = 0.0 ! ! D49 D(9,6,7,2) -145.6159 -DE/DX = 0.0 ! ! D50 D(9,6,7,8) 36.2129 -DE/DX = 0.0 ! ! D51 D(12,6,7,2) 106.5751 -DE/DX = 0.0 ! ! D52 D(12,6,7,8) -71.5961 -DE/DX = 0.0 ! ! D53 D(5,6,9,10) 23.0902 -DE/DX = 0.0 ! ! D54 D(5,6,9,11) -159.4668 -DE/DX = 0.0 ! ! D55 D(7,6,9,10) 160.478 -DE/DX = 0.0 ! ! D56 D(7,6,9,11) -22.079 -DE/DX = 0.0 ! ! D57 D(12,6,9,10) -88.013 -DE/DX = 0.0 ! ! D58 D(12,6,9,11) 89.43 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010905 -0.144026 -0.055571 2 6 0 -0.081481 -0.099899 1.464337 3 6 0 1.039440 0.372638 2.201467 4 6 0 1.096653 0.447086 3.612443 5 6 0 0.023277 0.033896 4.354073 6 6 0 -1.211430 -0.370316 3.662330 7 6 0 -1.166047 -0.525762 2.197743 8 1 0 -2.039557 -0.962759 1.725633 9 7 0 -1.968275 -1.558653 4.391489 10 8 0 -1.724726 -1.682246 5.572666 11 8 0 -2.744257 -2.184134 3.701598 12 1 0 -1.935279 0.453835 3.851813 13 1 0 0.029842 0.025243 5.439415 14 1 0 2.005452 0.790811 4.095645 15 1 0 1.928156 0.660948 1.642639 16 6 0 -1.060989 -1.062561 -0.692350 17 1 0 -2.078159 -0.676541 -0.553880 18 1 0 -0.886125 -1.121912 -1.769984 19 1 0 -1.015497 -2.082002 -0.293464 20 6 0 -0.098617 1.291400 -0.622639 21 1 0 0.673104 1.951074 -0.209151 22 1 0 0.033924 1.266430 -1.708031 23 1 0 -1.076524 1.737760 -0.410407 24 1 0 0.983838 -0.541173 -0.303484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522185 0.000000 3 C 2.542516 1.422363 0.000000 4 C 3.876909 2.510289 1.414096 0.000000 5 C 4.413364 2.894727 2.404380 1.368531 0.000000 6 C 3.913471 2.486178 2.784334 2.449058 1.471869 7 C 2.560761 1.376781 2.381451 2.840356 2.525365 8 H 2.821071 2.155659 3.389679 3.922185 3.486732 9 N 5.060514 3.775735 4.191948 3.744821 2.550273 10 O 6.081147 4.699196 4.819558 4.041870 2.735988 11 O 5.074404 4.054596 4.806645 4.656593 3.606193 12 H 4.396396 3.072984 3.402820 3.041374 2.065080 13 H 5.497744 3.978605 3.409440 2.157282 1.085397 14 H 4.708738 3.474541 2.167016 1.085148 2.137457 15 H 2.700344 2.156229 1.088682 2.148781 3.372481 16 C 1.533581 2.556845 3.853022 5.046355 5.276764 17 H 2.192127 2.896970 4.290936 5.357258 5.385977 18 H 2.159047 3.486086 4.659818 5.946737 6.298172 19 H 2.195803 2.809090 4.058658 5.110144 5.211111 20 C 1.545867 2.508281 3.180389 4.480787 5.134572 21 H 2.209275 2.752536 2.904608 4.128675 4.992079 22 H 2.173021 3.456023 4.134501 5.487090 6.186142 23 H 2.191476 2.807448 3.628050 4.750985 5.178125 24 H 1.099410 2.110644 2.667006 4.040280 4.790220 6 7 8 9 10 6 C 0.000000 7 C 1.473512 0.000000 8 H 2.188053 1.084839 0.000000 9 N 1.586389 2.554008 2.732574 0.000000 10 O 2.373608 3.611050 3.926378 1.212341 0.000000 11 O 2.375086 2.739073 2.427508 1.212156 2.189116 12 H 1.113142 2.070574 2.557001 2.083854 2.751092 13 H 2.203465 3.498885 4.364716 2.756692 2.451894 14 H 3.447363 3.923494 5.005404 4.625799 4.712943 15 H 3.872939 3.360136 4.287897 5.259751 5.854846 16 C 4.411924 2.941399 2.610402 5.187937 6.330480 17 H 4.315254 2.902776 2.297736 5.024626 6.218595 18 H 5.493701 4.022015 3.684437 6.271008 7.411595 19 H 4.314692 2.941201 2.525502 4.809414 5.922356 20 C 4.728701 3.520801 3.789837 6.062994 7.061770 21 H 4.891696 3.912842 4.426324 6.360893 7.237404 22 H 5.750706 4.461721 4.588971 7.013846 8.049602 23 H 4.587959 3.454561 3.575318 5.892348 6.921977 24 H 4.536086 3.298239 3.665511 5.638529 6.570198 11 12 13 14 15 11 O 0.000000 12 H 2.763311 0.000000 13 H 3.949301 2.562396 0.000000 14 H 5.618301 3.962622 2.508953 0.000000 15 H 5.845104 4.455275 4.292228 2.457657 0.000000 16 C 4.837158 4.869626 6.322324 5.980213 4.166251 17 H 4.563509 4.550636 6.391851 6.359802 4.760686 18 H 5.875303 5.931973 7.357337 6.813614 4.769147 19 H 4.354259 4.945684 6.196703 6.053385 4.465128 20 C 6.146362 4.908723 6.194203 5.190366 3.104314 21 H 6.638694 5.053396 6.002409 4.653239 2.582385 22 H 6.992051 5.953985 7.254416 6.147828 3.896372 23 H 5.922091 4.533480 6.194932 5.540740 3.795080 24 H 5.713029 5.174725 5.849088 4.708526 2.474717 16 17 18 19 20 16 C 0.000000 17 H 1.096731 0.000000 18 H 1.093341 1.760173 0.000000 19 H 1.095645 1.781120 1.765961 0.000000 20 C 2.544043 2.792150 2.785793 3.511248 0.000000 21 H 3.510350 3.820031 3.782940 4.373121 1.096218 22 H 2.766703 3.093234 2.560178 3.783422 1.093740 23 H 2.814521 2.617767 3.172132 3.822039 1.095711 24 H 2.145782 3.075199 2.446353 2.524202 2.152183 21 22 23 24 21 H 0.000000 22 H 1.767463 0.000000 23 H 1.774036 1.771743 0.000000 24 H 2.513315 2.478411 3.074095 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 -2.524044 -0.285022 -0.343915 2 6 0 -1.124459 0.283089 -0.155606 3 6 0 -0.892185 1.663688 -0.406826 4 6 0 0.363877 2.300753 -0.279854 5 6 0 1.456852 1.568540 0.097168 6 6 0 1.277187 0.157321 0.474763 7 6 0 -0.032268 -0.467508 0.217557 8 1 0 -0.099368 -1.540004 0.366304 9 7 0 2.499248 -0.758386 0.045020 10 8 0 3.551840 -0.178413 -0.114518 11 8 0 2.261082 -1.944513 -0.030489 12 1 0 1.406948 0.132161 1.580029 13 1 0 2.452510 1.995284 0.165305 14 1 0 0.458816 3.354026 -0.523063 15 1 0 -1.730781 2.262815 -0.757585 16 6 0 -2.553172 -1.812130 -0.481629 17 1 0 -2.262158 -2.311256 0.450574 18 1 0 -3.571278 -2.136657 -0.713009 19 1 0 -1.901747 -2.167428 -1.287760 20 6 0 -3.439807 0.195446 0.805099 21 1 0 -3.463855 1.288095 0.890167 22 1 0 -4.463556 -0.145348 0.626036 23 1 0 -3.109516 -0.213030 1.766680 24 1 0 -2.906021 0.148378 -1.279307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6319398 0.5935362 0.4595699 ********************************************************************** 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 -- -19.36609 -19.36575 -14.75560 -10.45589 -10.44227 Alpha occ. eigenvalues -- -10.43630 -10.42851 -10.40948 -10.40933 -10.35838 Alpha occ. eigenvalues -- -10.31948 -10.31547 -1.41053 -1.24593 -1.08597 Alpha occ. eigenvalues -- -1.00347 -0.98340 -0.92303 -0.87830 -0.82983 Alpha occ. eigenvalues -- -0.81615 -0.79355 -0.74936 -0.72982 -0.71913 Alpha occ. eigenvalues -- -0.70261 -0.68797 -0.66805 -0.65917 -0.63628 Alpha occ. eigenvalues -- -0.61696 -0.59464 -0.57904 -0.56221 -0.55931 Alpha occ. eigenvalues -- -0.53088 -0.51934 -0.49621 -0.49379 -0.48744 Alpha occ. eigenvalues -- -0.48668 -0.47601 -0.47220 -0.45610 Alpha virt. eigenvalues -- -0.32458 -0.23157 -0.20862 -0.13150 -0.09488 Alpha virt. eigenvalues -- -0.06239 -0.04184 -0.03721 -0.02203 -0.01704 Alpha virt. eigenvalues -- 0.00173 0.00679 0.01673 0.03194 0.03745 Alpha virt. eigenvalues -- 0.04728 0.05711 0.06385 0.07027 0.07896 Alpha virt. eigenvalues -- 0.09782 0.10989 0.11525 0.14062 0.17357 Alpha virt. eigenvalues -- 0.23775 0.27826 0.28366 0.31349 0.32161 Alpha virt. eigenvalues -- 0.32861 0.35439 0.36114 0.36932 0.38772 Alpha virt. eigenvalues -- 0.38821 0.39976 0.40654 0.42125 0.43633 Alpha virt. eigenvalues -- 0.44175 0.45782 0.48380 0.49158 0.53393 Alpha virt. eigenvalues -- 0.54676 0.55299 0.56321 0.59542 0.61293 Alpha virt. eigenvalues -- 0.62789 0.63822 0.64920 0.65357 0.66356 Alpha virt. eigenvalues -- 0.66552 0.68272 0.69597 0.69776 0.72307 Alpha virt. eigenvalues -- 0.74172 0.75086 0.76381 0.76662 0.77711 Alpha virt. eigenvalues -- 0.78821 0.80161 0.81818 0.83463 0.84378 Alpha virt. eigenvalues -- 0.85849 0.86701 0.88785 0.89016 0.90985 Alpha virt. eigenvalues -- 0.93407 0.96409 0.98466 0.99676 1.03466 Alpha virt. eigenvalues -- 1.09040 1.11618 1.18250 1.20089 1.22547 Alpha virt. eigenvalues -- 1.25139 1.26132 1.26868 1.30055 1.33057 Alpha virt. eigenvalues -- 1.35292 1.38272 1.45009 1.48114 1.49452 Alpha virt. eigenvalues -- 1.51769 1.55232 1.55933 1.57959 1.61672 Alpha virt. eigenvalues -- 1.63647 1.63797 1.65982 1.69893 1.71743 Alpha virt. eigenvalues -- 1.71907 1.73728 1.78321 1.79273 1.80749 Alpha virt. eigenvalues -- 1.81473 1.83768 1.85384 1.87149 1.88403 Alpha virt. eigenvalues -- 1.92855 1.93357 1.96358 1.97759 1.99364 Alpha virt. eigenvalues -- 2.01728 2.02875 2.05512 2.11086 2.11655 Alpha virt. eigenvalues -- 2.14710 2.16203 2.18261 2.23991 2.29488 Alpha virt. eigenvalues -- 2.33189 2.34279 2.36697 2.39088 2.39916 Alpha virt. eigenvalues -- 2.43834 2.48203 2.51893 2.54152 2.55345 Alpha virt. eigenvalues -- 2.59046 2.67933 2.70365 2.72749 2.73971 Alpha virt. eigenvalues -- 2.86443 2.88938 3.11223 3.50711 3.65376 Alpha virt. eigenvalues -- 3.73391 3.86980 3.92960 3.96937 4.03786 Alpha virt. eigenvalues -- 4.12734 4.16027 4.22909 4.38242 4.50370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999422 0.366871 -0.051238 0.005248 -0.000195 0.005887 2 C 0.366871 4.736705 0.456763 -0.028532 -0.019679 -0.014453 3 C -0.051238 0.456763 5.010248 0.451164 -0.015891 -0.045899 4 C 0.005248 -0.028532 0.451164 4.871997 0.534799 -0.028474 5 C -0.000195 -0.019679 -0.015891 0.534799 4.965312 0.345161 6 C 0.005887 -0.014453 -0.045899 -0.028474 0.345161 5.419827 7 C -0.058313 0.514542 -0.031987 -0.027141 -0.056580 0.299245 8 H -0.009329 -0.023473 0.005439 -0.000096 0.003340 -0.041150 9 N -0.000029 0.001123 -0.000155 0.001499 -0.025045 0.156875 10 O 0.000000 0.000036 -0.000007 0.001141 0.007916 -0.106426 11 O 0.000004 0.001367 0.000008 0.000004 0.003931 -0.106043 12 H -0.000113 -0.002797 0.000383 -0.001841 -0.019610 0.331030 13 H 0.000003 0.000191 0.003697 -0.022896 0.355313 -0.034754 14 H -0.000069 0.003161 -0.032735 0.372474 -0.037032 0.004349 15 H -0.005410 -0.039256 0.359820 -0.037638 0.004494 0.000130 16 C 0.366223 -0.042911 0.004430 -0.000169 0.000001 0.000294 17 H -0.028988 -0.010171 -0.000096 0.000008 -0.000006 0.000134 18 H -0.025321 0.004430 -0.000093 0.000002 0.000000 -0.000005 19 H -0.031151 -0.002886 0.000002 -0.000004 -0.000003 -0.000074 20 C 0.352958 -0.044686 -0.002395 -0.000114 0.000031 -0.000342 21 H -0.031194 -0.006665 0.004696 -0.000054 0.000001 0.000007 22 H -0.027734 0.004730 -0.000003 0.000004 0.000000 0.000005 23 H -0.033234 -0.005782 -0.000619 0.000015 -0.000009 -0.000012 24 H 0.381907 -0.049330 -0.006868 0.000225 -0.000009 -0.000091 7 8 9 10 11 12 1 C -0.058313 -0.009329 -0.000029 0.000000 0.000004 -0.000113 2 C 0.514542 -0.023473 0.001123 0.000036 0.001367 -0.002797 3 C -0.031987 0.005439 -0.000155 -0.000007 0.000008 0.000383 4 C -0.027141 -0.000096 0.001499 0.001141 0.000004 -0.001841 5 C -0.056580 0.003340 -0.025045 0.007916 0.003931 -0.019610 6 C 0.299245 -0.041150 0.156875 -0.106426 -0.106043 0.331030 7 C 5.147618 0.349955 -0.025511 0.003978 0.006239 -0.018199 8 H 0.349955 0.443567 -0.003842 0.000153 0.013148 0.000058 9 N -0.025511 -0.003842 5.807833 0.300395 0.301072 -0.021908 10 O 0.003978 0.000153 0.300395 8.166161 -0.085421 -0.001047 11 O 0.006239 0.013148 0.301072 -0.085421 8.164529 -0.001198 12 H -0.018199 0.000058 -0.021908 -0.001047 -0.001198 0.421904 13 H 0.003169 -0.000080 -0.003899 0.011217 0.000127 -0.000081 14 H -0.000033 0.000008 -0.000030 0.000003 0.000001 -0.000143 15 H 0.005991 -0.000095 0.000004 0.000000 0.000000 0.000012 16 C -0.005168 0.007802 0.000000 0.000000 -0.000017 -0.000004 17 H 0.002923 0.003304 0.000003 0.000000 -0.000011 -0.000004 18 H 0.000211 -0.000237 0.000000 0.000000 0.000000 0.000000 19 H 0.000822 0.001023 0.000003 0.000000 0.000014 0.000002 20 C -0.001448 0.000320 0.000000 0.000000 0.000000 0.000025 21 H -0.000098 -0.000002 0.000000 0.000000 0.000000 0.000000 22 H -0.000030 -0.000015 0.000000 0.000000 0.000000 0.000000 23 H 0.002119 0.000006 0.000000 0.000000 0.000000 -0.000002 24 H 0.004410 0.000203 0.000001 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.000003 -0.000069 -0.005410 0.366223 -0.028988 -0.025321 2 C 0.000191 0.003161 -0.039256 -0.042911 -0.010171 0.004430 3 C 0.003697 -0.032735 0.359820 0.004430 -0.000096 -0.000093 4 C -0.022896 0.372474 -0.037638 -0.000169 0.000008 0.000002 5 C 0.355313 -0.037032 0.004494 0.000001 -0.000006 0.000000 6 C -0.034754 0.004349 0.000130 0.000294 0.000134 -0.000005 7 C 0.003169 -0.000033 0.005991 -0.005168 0.002923 0.000211 8 H -0.000080 0.000008 -0.000095 0.007802 0.003304 -0.000237 9 N -0.003899 -0.000030 0.000004 0.000000 0.000003 0.000000 10 O 0.011217 0.000003 0.000000 0.000000 0.000000 0.000000 11 O 0.000127 0.000001 0.000000 -0.000017 -0.000011 0.000000 12 H -0.000081 -0.000143 0.000012 -0.000004 -0.000004 0.000000 13 H 0.430430 -0.003689 -0.000103 0.000000 0.000000 0.000000 14 H -0.003689 0.465757 -0.004037 0.000001 0.000000 0.000000 15 H -0.000103 -0.004037 0.475153 0.000128 0.000003 -0.000009 16 C 0.000000 0.000001 0.000128 5.117768 0.370468 0.377329 17 H 0.000000 0.000000 0.000003 0.370468 0.549710 -0.025426 18 H 0.000000 0.000000 -0.000009 0.377329 -0.025426 0.499224 19 H 0.000000 0.000000 0.000003 0.372692 -0.031546 -0.023120 20 C 0.000000 -0.000001 0.001357 -0.049909 -0.005210 -0.003097 21 H 0.000000 0.000002 0.001664 0.004643 -0.000013 -0.000029 22 H 0.000000 0.000000 -0.000123 -0.003016 -0.000262 0.003074 23 H 0.000000 0.000000 -0.000010 -0.005259 0.004737 -0.000245 24 H 0.000000 0.000001 0.003121 -0.041740 0.005032 -0.004164 19 20 21 22 23 24 1 C -0.031151 0.352958 -0.031194 -0.027734 -0.033234 0.381907 2 C -0.002886 -0.044686 -0.006665 0.004730 -0.005782 -0.049330 3 C 0.000002 -0.002395 0.004696 -0.000003 -0.000619 -0.006868 4 C -0.000004 -0.000114 -0.000054 0.000004 0.000015 0.000225 5 C -0.000003 0.000031 0.000001 0.000000 -0.000009 -0.000009 6 C -0.000074 -0.000342 0.000007 0.000005 -0.000012 -0.000091 7 C 0.000822 -0.001448 -0.000098 -0.000030 0.002119 0.004410 8 H 0.001023 0.000320 -0.000002 -0.000015 0.000006 0.000203 9 N 0.000003 0.000000 0.000000 0.000000 0.000000 0.000001 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000002 0.000025 0.000000 0.000000 -0.000002 -0.000001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000001 0.000002 0.000000 0.000000 0.000001 15 H 0.000003 0.001357 0.001664 -0.000123 -0.000010 0.003121 16 C 0.372692 -0.049909 0.004643 -0.003016 -0.005259 -0.041740 17 H -0.031546 -0.005210 -0.000013 -0.000262 0.004737 0.005032 18 H -0.023120 -0.003097 -0.000029 0.003074 -0.000245 -0.004164 19 H 0.539511 0.004539 -0.000159 -0.000012 -0.000024 -0.002636 20 C 0.004539 5.116522 0.369968 0.378922 0.375407 -0.039113 21 H -0.000159 0.369968 0.556225 -0.024370 -0.029772 -0.003255 22 H -0.000012 0.378922 -0.024370 0.497988 -0.024580 -0.003969 23 H -0.000024 0.375407 -0.029772 -0.024580 0.541714 0.005217 24 H -0.002636 -0.039113 -0.003255 -0.003969 0.005217 0.571240 Mulliken charges: 1 1 C -0.176205 2 C 0.200702 3 C -0.108664 4 C -0.091619 5 C -0.046241 6 C -0.185221 7 C -0.116712 8 H 0.249993 9 N 0.511610 10 O -0.298101 11 O -0.297756 12 H 0.313534 13 H 0.261352 14 H 0.232013 15 H 0.234800 16 C -0.473589 17 H 0.165410 18 H 0.197476 19 H 0.173005 20 C -0.453734 21 H 0.158404 22 H 0.199392 23 H 0.170332 24 H 0.179819 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003613 2 C 0.200702 3 C 0.126136 4 C 0.140394 5 C 0.215111 6 C 0.128314 7 C 0.133281 9 N 0.511610 10 O -0.298101 11 O -0.297756 16 C 0.062302 20 C 0.074394 Electronic spatial extent (au): = 2388.0972 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3543 Y= 4.4601 Z= 0.8212 Tot= 5.1097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4832 YY= -54.3070 ZZ= -64.5549 XY= 5.2257 XZ= 4.5309 YZ= -2.4526 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2985 YY= 3.4747 ZZ= -6.7732 XY= 5.2257 XZ= 4.5309 YZ= -2.4526 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.1661 YYY= 30.2991 ZZZ= 3.6965 XYY= 1.8258 XXY= 6.8758 XXZ= 3.5173 XZZ= 11.0137 YZZ= -4.1578 YYZ= -6.9823 XYZ= 0.9937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1973.6812 YYYY= -671.9715 ZZZZ= -150.4762 XXXY= 30.2047 XXXZ= 22.2998 YYYX= 10.5305 YYYZ= -22.4246 ZZZX= 7.5454 ZZZY= -1.3075 XXYY= -439.7096 XXZZ= -354.3824 YYZZ= -152.9965 XXYZ= -0.1547 YYXZ= 8.2794 ZZXY= -8.9535 N-N= 6.904391606360D+02 E-N=-2.656012305701D+03 KE= 5.497643542437D+02 B after Tr= 0.066715 0.118751 -0.095135 Rot= 0.999224 -0.014931 -0.000321 0.036454 Ang= -4.52 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 N,6,B8,5,A7,4,D6,0 O,9,B9,6,A8,5,D7,0 O,9,B10,6,A9,5,D8,0 H,6,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=1.5221852 B2=1.42236267 B3=1.414096 B4=1.36853082 B5=1.47186915 B6=1.37678126 B7=1.08483857 B8=1.58638942 B9=1.21234101 B10=1.21215622 B11=1.11314217 B12=1.08539725 B13=1.0851485 B14=1.0886818 B15=1.5335815 B16=1.09673121 B17=1.09334109 B18=1.0956454 B19=1.54586717 B20=1.09621842 B21=1.09373963 B22=1.09571083 B23=1.09940979 A1=119.37740642 A2=124.50478856 A3=119.54402407 A4=119.08960067 A5=116.58344952 A6=121.80807416 A7=112.94912979 A8=115.36240056 A9=115.48967901 A10=105.19874591 A11=122.65319104 A12=120.74320033 A13=117.72341712 A14=113.59181305 A15=111.82755909 A16=109.40598378 A17=112.19074492 A18=109.67783574 A19=112.36283863 A20=109.63059947 A21=110.96842548 A22=106.11592436 D1=-179.33892275 D2=0.61418594 D3=-5.23546758 D4=-0.93645793 D5=-175.91219388 D6=145.0875754 D7=23.09021333 D8=-159.46677241 D9=-107.33579779 D10=177.06667151 D11=177.39403646 D12=-176.93108932 D13=161.53233827 D14=67.3159055 D15=-174.35990439 D16=-55.0760397 D17=-73.07634393 D18=55.79230285 D19=175.41651967 D20=-65.3225924 D21=42.99197881 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C9H12N1O2(1+)\BESSELMAN\12- Jun-2013\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H12 cumene Cs meta 1\\1,1\C,-0.043439057,-0.1636134512,-0.0690689317\C,-0.114014 8421,-0.1194868686,1.450838856\C,1.0069059635,0.3530500629,2.187969067 6\C,1.0641195851,0.4274978702,3.5989444795\C,-0.0092564853,0.014308354 5,4.3405743316\C,-1.2439642221,-0.3899040532,3.6488316652\C,-1.1985805 853,-0.5453502402,2.1842447329\H,-2.0720912022,-0.9823469408,1.7121347 796\N,-2.0008086366,-1.5782412348,4.3779905462\O,-1.7572602301,-1.7018 33583,5.5591678552\O,-2.7767908638,-2.2037214155,3.6881001051\H,-1.967 8128535,0.4342469551,3.8383145552\H,-0.0026914997,0.0056554581,5.42591 72392\H,1.9729182821,0.7712234823,4.0821472247\H,1.8956223629,0.641360 0521,1.6291412163\C,-1.0935230734,-1.0821491964,-0.7058482153\H,-2.110 6923939,-0.6961285749,-0.5673780114\H,-0.9186589499,-1.1415002128,-1.7 834820776\H,-1.0480308478,-2.1015899911,-0.3069625596\C,-0.131150872,1 .2718118187,-0.636137042\H,0.6405697645,1.9314861401,-0.2226495925\H,0 .0013905593,1.2468424878,-1.7215289929\H,-1.1090581972,1.7181717358,-0 .4239053244\H,0.9513045177,-0.5607611117,-0.3169818834\\Version=EM64L- G09RevD.01\State=1-A\HF=-554.9758295\RMSD=5.375e-09\RMSF=4.608e-06\Dip ole=1.3680668,1.4667181,-0.1360821\Quadrupole=0.958107,-6.5350085,5.57 69015,1.613075,1.0121831,2.7929605\PG=C01 [X(C9H12N1O2)]\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 1 hours 44 minutes 19.7 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 12 08:21:35 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-5066/154581/Gau-16562.chk" ---------------------- C9H12 cumene Cs meta 1 ---------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0109051822,-0.1440256247,-0.0555707309 C,0,-0.0814809673,-0.0998990421,1.4643370568 C,0,1.0394398383,0.3726378894,2.2014672684 C,0,1.0966534599,0.4470856967,3.6124426802 C,0,0.0232773896,0.0338961809,4.3540725323 C,0,-1.2114303473,-0.3703162268,3.6623298659 C,0,-1.1660467104,-0.5257624137,2.1977429337 H,0,-2.0395573274,-0.9627591144,1.7256329804 N,0,-1.9682747618,-1.5586534083,4.391488747 O,0,-1.7247263553,-1.6822457565,5.572666056 O,0,-2.7442569889,-2.184133589,3.7015983059 H,0,-1.9352789787,0.4538347816,3.851812756 H,0,0.0298423751,0.0252432846,5.4394154399 H,0,2.0054521569,0.7908113088,4.0956454255 H,0,1.9281562377,0.6609478786,1.6426394171 C,0,-1.0609891986,-1.06256137,-0.6923500145 H,0,-2.0781585191,-0.6765407484,-0.5538798106 H,0,-0.886125075,-1.1219123863,-1.7699838768 H,0,-1.0154969729,-2.0820021647,-0.2934643588 C,0,-0.0986169972,1.2913996452,-0.6226388412 H,0,0.6731036394,1.9510739666,-0.2091513918 H,0,0.0339244341,1.2664303143,-1.7080307922 H,0,-1.0765243223,1.7377595622,-0.4104071236 H,0,0.9838383925,-0.5411732852,-0.3034836826 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5222 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.5336 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.5459 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.0994 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4224 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3768 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4141 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0887 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4719 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.0854 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4735 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.5864 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1131 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0848 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.2123 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.2122 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0967 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0933 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0956 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.0962 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.0937 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.0957 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 113.5918 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.6778 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 106.1159 calculate D2E/DX2 analytically ! ! A4 A(16,1,20) 111.407 calculate D2E/DX2 analytically ! ! A5 A(16,1,24) 108.0318 calculate D2E/DX2 analytically ! ! A6 A(20,1,24) 107.7009 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.3774 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 124.0182 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 116.5834 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.5048 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 117.7285 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 117.7234 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.544 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 119.6609 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 120.7432 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.0896 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 122.6532 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 118.2186 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.0514 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 112.9491 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 105.1987 calculate D2E/DX2 analytically ! ! A22 A(7,6,9) 113.1114 calculate D2E/DX2 analytically ! ! A23 A(7,6,12) 105.5052 calculate D2E/DX2 analytically ! ! A24 A(9,6,12) 99.5629 calculate D2E/DX2 analytically ! ! A25 A(2,7,6) 121.4061 calculate D2E/DX2 analytically ! ! A26 A(2,7,8) 121.8081 calculate D2E/DX2 analytically ! ! A27 A(6,7,8) 116.7596 calculate D2E/DX2 analytically ! ! A28 A(6,9,10) 115.3624 calculate D2E/DX2 analytically ! ! A29 A(6,9,11) 115.4897 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 129.0879 calculate D2E/DX2 analytically ! ! A31 A(1,16,17) 111.8276 calculate D2E/DX2 analytically ! ! A32 A(1,16,18) 109.406 calculate D2E/DX2 analytically ! ! A33 A(1,16,19) 112.1907 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 106.9707 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.6651 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 107.5588 calculate D2E/DX2 analytically ! ! A37 A(1,20,21) 112.3628 calculate D2E/DX2 analytically ! ! A38 A(1,20,22) 109.6306 calculate D2E/DX2 analytically ! ! A39 A(1,20,23) 110.9684 calculate D2E/DX2 analytically ! ! A40 A(21,20,22) 107.6225 calculate D2E/DX2 analytically ! ! A41 A(21,20,23) 108.0648 calculate D2E/DX2 analytically ! ! A42 A(22,20,23) 108.0392 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 161.5323 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) -16.744 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -73.0763 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,7) 108.6473 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) 42.992 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,7) -135.2844 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) 67.3159 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,18) -174.3599 calculate D2E/DX2 analytically ! ! D9 D(2,1,16,19) -55.076 calculate D2E/DX2 analytically ! ! D10 D(20,1,16,17) -57.1475 calculate D2E/DX2 analytically ! ! D11 D(20,1,16,18) 61.1767 calculate D2E/DX2 analytically ! ! D12 D(20,1,16,19) -179.5394 calculate D2E/DX2 analytically ! ! D13 D(24,1,16,17) -175.2511 calculate D2E/DX2 analytically ! ! D14 D(24,1,16,18) -56.927 calculate D2E/DX2 analytically ! ! D15 D(24,1,16,19) 62.3569 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,21) 55.7923 calculate D2E/DX2 analytically ! ! D17 D(2,1,20,22) 175.4165 calculate D2E/DX2 analytically ! ! D18 D(2,1,20,23) -65.3226 calculate D2E/DX2 analytically ! ! D19 D(16,1,20,21) -177.5713 calculate D2E/DX2 analytically ! ! D20 D(16,1,20,22) -57.9471 calculate D2E/DX2 analytically ! ! D21 D(16,1,20,23) 61.3138 calculate D2E/DX2 analytically ! ! D22 D(24,1,20,21) -59.2688 calculate D2E/DX2 analytically ! ! D23 D(24,1,20,22) 60.3555 calculate D2E/DX2 analytically ! ! D24 D(24,1,20,23) 179.6163 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -179.3389 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,15) -1.7938 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) -0.9365 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,15) 176.6087 calculate D2E/DX2 analytically ! ! D29 D(1,2,7,6) -175.6702 calculate D2E/DX2 analytically ! ! D30 D(1,2,7,8) 2.4082 calculate D2E/DX2 analytically ! ! D31 D(3,2,7,6) 6.0094 calculate D2E/DX2 analytically ! ! D32 D(3,2,7,8) -175.9122 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) 0.6142 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,14) 178.0135 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,5) -176.9311 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,14) 0.4682 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -5.2355 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,13) 177.0667 calculate D2E/DX2 analytically ! ! D39 D(14,4,5,6) 177.394 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,13) -0.3038 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,7) 9.9644 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,9) 145.0876 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,12) -107.3358 calculate D2E/DX2 analytically ! ! D44 D(13,5,6,7) -172.2353 calculate D2E/DX2 analytically ! ! D45 D(13,5,6,9) -37.1121 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,12) 70.4645 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,2) -10.5615 calculate D2E/DX2 analytically ! ! D48 D(5,6,7,8) 171.2673 calculate D2E/DX2 analytically ! ! D49 D(9,6,7,2) -145.6159 calculate D2E/DX2 analytically ! ! D50 D(9,6,7,8) 36.2129 calculate D2E/DX2 analytically ! ! D51 D(12,6,7,2) 106.5751 calculate D2E/DX2 analytically ! ! D52 D(12,6,7,8) -71.5961 calculate D2E/DX2 analytically ! ! D53 D(5,6,9,10) 23.0902 calculate D2E/DX2 analytically ! ! D54 D(5,6,9,11) -159.4668 calculate D2E/DX2 analytically ! ! D55 D(7,6,9,10) 160.478 calculate D2E/DX2 analytically ! ! D56 D(7,6,9,11) -22.079 calculate D2E/DX2 analytically ! ! D57 D(12,6,9,10) -88.013 calculate D2E/DX2 analytically ! ! D58 D(12,6,9,11) 89.43 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 -0.010905 -0.144026 -0.055571 2 6 0 -0.081481 -0.099899 1.464337 3 6 0 1.039440 0.372638 2.201467 4 6 0 1.096653 0.447086 3.612443 5 6 0 0.023277 0.033896 4.354073 6 6 0 -1.211430 -0.370316 3.662330 7 6 0 -1.166047 -0.525762 2.197743 8 1 0 -2.039557 -0.962759 1.725633 9 7 0 -1.968275 -1.558653 4.391489 10 8 0 -1.724726 -1.682246 5.572666 11 8 0 -2.744257 -2.184134 3.701598 12 1 0 -1.935279 0.453835 3.851813 13 1 0 0.029842 0.025243 5.439415 14 1 0 2.005452 0.790811 4.095645 15 1 0 1.928156 0.660948 1.642639 16 6 0 -1.060989 -1.062561 -0.692350 17 1 0 -2.078159 -0.676541 -0.553880 18 1 0 -0.886125 -1.121912 -1.769984 19 1 0 -1.015497 -2.082002 -0.293464 20 6 0 -0.098617 1.291400 -0.622639 21 1 0 0.673104 1.951074 -0.209151 22 1 0 0.033924 1.266430 -1.708031 23 1 0 -1.076524 1.737760 -0.410407 24 1 0 0.983838 -0.541173 -0.303484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522185 0.000000 3 C 2.542516 1.422363 0.000000 4 C 3.876909 2.510289 1.414096 0.000000 5 C 4.413364 2.894727 2.404380 1.368531 0.000000 6 C 3.913471 2.486178 2.784334 2.449058 1.471869 7 C 2.560761 1.376781 2.381451 2.840356 2.525365 8 H 2.821071 2.155659 3.389679 3.922185 3.486732 9 N 5.060514 3.775735 4.191948 3.744821 2.550273 10 O 6.081147 4.699196 4.819558 4.041870 2.735988 11 O 5.074404 4.054596 4.806645 4.656593 3.606193 12 H 4.396396 3.072984 3.402820 3.041374 2.065080 13 H 5.497744 3.978605 3.409440 2.157282 1.085397 14 H 4.708738 3.474541 2.167016 1.085148 2.137457 15 H 2.700344 2.156229 1.088682 2.148781 3.372481 16 C 1.533581 2.556845 3.853022 5.046355 5.276764 17 H 2.192127 2.896970 4.290936 5.357258 5.385977 18 H 2.159047 3.486086 4.659818 5.946737 6.298172 19 H 2.195803 2.809090 4.058658 5.110144 5.211111 20 C 1.545867 2.508281 3.180389 4.480787 5.134572 21 H 2.209275 2.752536 2.904608 4.128675 4.992079 22 H 2.173021 3.456023 4.134501 5.487090 6.186142 23 H 2.191476 2.807448 3.628050 4.750985 5.178125 24 H 1.099410 2.110644 2.667006 4.040280 4.790220 6 7 8 9 10 6 C 0.000000 7 C 1.473512 0.000000 8 H 2.188053 1.084839 0.000000 9 N 1.586389 2.554008 2.732574 0.000000 10 O 2.373608 3.611050 3.926378 1.212341 0.000000 11 O 2.375086 2.739073 2.427508 1.212156 2.189116 12 H 1.113142 2.070574 2.557001 2.083854 2.751092 13 H 2.203465 3.498885 4.364716 2.756692 2.451894 14 H 3.447363 3.923494 5.005404 4.625799 4.712943 15 H 3.872939 3.360136 4.287897 5.259751 5.854846 16 C 4.411924 2.941399 2.610402 5.187937 6.330480 17 H 4.315254 2.902776 2.297736 5.024626 6.218595 18 H 5.493701 4.022015 3.684437 6.271008 7.411595 19 H 4.314692 2.941201 2.525502 4.809414 5.922356 20 C 4.728701 3.520801 3.789837 6.062994 7.061770 21 H 4.891696 3.912842 4.426324 6.360893 7.237404 22 H 5.750706 4.461721 4.588971 7.013846 8.049602 23 H 4.587959 3.454561 3.575318 5.892348 6.921977 24 H 4.536086 3.298239 3.665511 5.638529 6.570198 11 12 13 14 15 11 O 0.000000 12 H 2.763311 0.000000 13 H 3.949301 2.562396 0.000000 14 H 5.618301 3.962622 2.508953 0.000000 15 H 5.845104 4.455275 4.292228 2.457657 0.000000 16 C 4.837158 4.869626 6.322324 5.980213 4.166251 17 H 4.563509 4.550636 6.391851 6.359802 4.760686 18 H 5.875303 5.931973 7.357337 6.813614 4.769147 19 H 4.354259 4.945684 6.196703 6.053385 4.465128 20 C 6.146362 4.908723 6.194203 5.190366 3.104314 21 H 6.638694 5.053396 6.002409 4.653239 2.582385 22 H 6.992051 5.953985 7.254416 6.147828 3.896372 23 H 5.922091 4.533480 6.194932 5.540740 3.795080 24 H 5.713029 5.174725 5.849088 4.708526 2.474717 16 17 18 19 20 16 C 0.000000 17 H 1.096731 0.000000 18 H 1.093341 1.760173 0.000000 19 H 1.095645 1.781120 1.765961 0.000000 20 C 2.544043 2.792150 2.785793 3.511248 0.000000 21 H 3.510350 3.820031 3.782940 4.373121 1.096218 22 H 2.766703 3.093234 2.560178 3.783422 1.093740 23 H 2.814521 2.617767 3.172132 3.822039 1.095711 24 H 2.145782 3.075199 2.446353 2.524202 2.152183 21 22 23 24 21 H 0.000000 22 H 1.767463 0.000000 23 H 1.774036 1.771743 0.000000 24 H 2.513315 2.478411 3.074095 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 -2.524044 -0.285022 -0.343915 2 6 0 -1.124459 0.283089 -0.155606 3 6 0 -0.892185 1.663688 -0.406826 4 6 0 0.363877 2.300753 -0.279854 5 6 0 1.456852 1.568540 0.097168 6 6 0 1.277187 0.157321 0.474763 7 6 0 -0.032268 -0.467508 0.217557 8 1 0 -0.099368 -1.540004 0.366304 9 7 0 2.499248 -0.758386 0.045020 10 8 0 3.551840 -0.178413 -0.114518 11 8 0 2.261082 -1.944513 -0.030489 12 1 0 1.406948 0.132161 1.580029 13 1 0 2.452510 1.995284 0.165305 14 1 0 0.458816 3.354026 -0.523063 15 1 0 -1.730781 2.262815 -0.757585 16 6 0 -2.553172 -1.812130 -0.481629 17 1 0 -2.262158 -2.311256 0.450574 18 1 0 -3.571278 -2.136657 -0.713009 19 1 0 -1.901747 -2.167428 -1.287760 20 6 0 -3.439807 0.195446 0.805099 21 1 0 -3.463855 1.288095 0.890167 22 1 0 -4.463556 -0.145348 0.626036 23 1 0 -3.109516 -0.213030 1.766680 24 1 0 -2.906021 0.148378 -1.279307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6319398 0.5935362 0.4595699 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 690.4391606360 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= 5.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154581/Gau-16562.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) = -554.975829451 A.U. after 1 cycles NFock= 1 Conv=0.61D-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= 1.99D+02 7.64D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.39D-15 1.33D-09 XBig12= 6.62D+01 2.85D+00. 72 vectors produced by pass 2 Test12= 9.39D-15 1.33D-09 XBig12= 4.93D-01 1.33D-01. 72 vectors produced by pass 3 Test12= 9.39D-15 1.33D-09 XBig12= 1.76D-03 7.31D-03. 72 vectors produced by pass 4 Test12= 9.39D-15 1.33D-09 XBig12= 3.33D-06 2.68D-04. 46 vectors produced by pass 5 Test12= 9.39D-15 1.33D-09 XBig12= 3.67D-09 6.48D-06. 6 vectors produced by pass 6 Test12= 9.39D-15 1.33D-09 XBig12= 2.56D-12 1.65D-07. 2 vectors produced by pass 7 Test12= 9.39D-15 1.33D-09 XBig12= 2.14D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 414 with 75 vectors. Isotropic polarizability for W= 0.000000 109.05 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 -- -19.36609 -19.36575 -14.75560 -10.45589 -10.44227 Alpha occ. eigenvalues -- -10.43630 -10.42851 -10.40948 -10.40933 -10.35838 Alpha occ. eigenvalues -- -10.31948 -10.31547 -1.41053 -1.24593 -1.08597 Alpha occ. eigenvalues -- -1.00347 -0.98340 -0.92303 -0.87830 -0.82983 Alpha occ. eigenvalues -- -0.81615 -0.79355 -0.74936 -0.72982 -0.71913 Alpha occ. eigenvalues -- -0.70261 -0.68797 -0.66805 -0.65917 -0.63628 Alpha occ. eigenvalues -- -0.61696 -0.59464 -0.57904 -0.56221 -0.55931 Alpha occ. eigenvalues -- -0.53088 -0.51934 -0.49621 -0.49379 -0.48744 Alpha occ. eigenvalues -- -0.48668 -0.47601 -0.47220 -0.45610 Alpha virt. eigenvalues -- -0.32458 -0.23157 -0.20862 -0.13150 -0.09488 Alpha virt. eigenvalues -- -0.06239 -0.04184 -0.03721 -0.02203 -0.01704 Alpha virt. eigenvalues -- 0.00173 0.00679 0.01673 0.03194 0.03745 Alpha virt. eigenvalues -- 0.04728 0.05711 0.06385 0.07027 0.07896 Alpha virt. eigenvalues -- 0.09782 0.10989 0.11525 0.14062 0.17357 Alpha virt. eigenvalues -- 0.23775 0.27826 0.28366 0.31349 0.32161 Alpha virt. eigenvalues -- 0.32861 0.35439 0.36114 0.36932 0.38772 Alpha virt. eigenvalues -- 0.38821 0.39976 0.40654 0.42125 0.43633 Alpha virt. eigenvalues -- 0.44175 0.45782 0.48380 0.49158 0.53393 Alpha virt. eigenvalues -- 0.54676 0.55299 0.56321 0.59542 0.61293 Alpha virt. eigenvalues -- 0.62789 0.63822 0.64920 0.65357 0.66356 Alpha virt. eigenvalues -- 0.66552 0.68272 0.69597 0.69776 0.72307 Alpha virt. eigenvalues -- 0.74172 0.75086 0.76381 0.76662 0.77711 Alpha virt. eigenvalues -- 0.78821 0.80161 0.81818 0.83463 0.84378 Alpha virt. eigenvalues -- 0.85849 0.86701 0.88785 0.89016 0.90985 Alpha virt. eigenvalues -- 0.93407 0.96410 0.98466 0.99676 1.03466 Alpha virt. eigenvalues -- 1.09040 1.11618 1.18250 1.20089 1.22547 Alpha virt. eigenvalues -- 1.25139 1.26132 1.26868 1.30055 1.33057 Alpha virt. eigenvalues -- 1.35292 1.38272 1.45009 1.48114 1.49452 Alpha virt. eigenvalues -- 1.51769 1.55232 1.55933 1.57959 1.61672 Alpha virt. eigenvalues -- 1.63647 1.63797 1.65982 1.69893 1.71743 Alpha virt. eigenvalues -- 1.71907 1.73728 1.78321 1.79273 1.80749 Alpha virt. eigenvalues -- 1.81473 1.83768 1.85384 1.87149 1.88403 Alpha virt. eigenvalues -- 1.92855 1.93357 1.96358 1.97759 1.99364 Alpha virt. eigenvalues -- 2.01728 2.02875 2.05512 2.11086 2.11655 Alpha virt. eigenvalues -- 2.14710 2.16203 2.18261 2.23991 2.29488 Alpha virt. eigenvalues -- 2.33189 2.34279 2.36697 2.39088 2.39916 Alpha virt. eigenvalues -- 2.43834 2.48203 2.51893 2.54152 2.55345 Alpha virt. eigenvalues -- 2.59046 2.67933 2.70365 2.72749 2.73971 Alpha virt. eigenvalues -- 2.86443 2.88938 3.11223 3.50711 3.65376 Alpha virt. eigenvalues -- 3.73391 3.86980 3.92960 3.96937 4.03786 Alpha virt. eigenvalues -- 4.12734 4.16027 4.22909 4.38242 4.50370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999422 0.366871 -0.051238 0.005248 -0.000195 0.005887 2 C 0.366871 4.736706 0.456763 -0.028533 -0.019679 -0.014453 3 C -0.051238 0.456763 5.010249 0.451164 -0.015891 -0.045899 4 C 0.005248 -0.028533 0.451164 4.871997 0.534799 -0.028474 5 C -0.000195 -0.019679 -0.015891 0.534799 4.965310 0.345161 6 C 0.005887 -0.014453 -0.045899 -0.028474 0.345161 5.419826 7 C -0.058313 0.514542 -0.031987 -0.027141 -0.056580 0.299245 8 H -0.009329 -0.023473 0.005439 -0.000096 0.003340 -0.041150 9 N -0.000029 0.001123 -0.000155 0.001499 -0.025045 0.156875 10 O 0.000000 0.000036 -0.000007 0.001141 0.007916 -0.106426 11 O 0.000004 0.001367 0.000008 0.000004 0.003931 -0.106043 12 H -0.000113 -0.002797 0.000383 -0.001841 -0.019610 0.331030 13 H 0.000003 0.000191 0.003697 -0.022896 0.355313 -0.034754 14 H -0.000069 0.003161 -0.032735 0.372474 -0.037032 0.004349 15 H -0.005410 -0.039256 0.359820 -0.037638 0.004494 0.000130 16 C 0.366223 -0.042911 0.004430 -0.000169 0.000001 0.000294 17 H -0.028988 -0.010171 -0.000096 0.000008 -0.000006 0.000134 18 H -0.025321 0.004430 -0.000093 0.000002 0.000000 -0.000005 19 H -0.031151 -0.002886 0.000002 -0.000004 -0.000003 -0.000074 20 C 0.352958 -0.044686 -0.002395 -0.000114 0.000031 -0.000342 21 H -0.031194 -0.006665 0.004696 -0.000054 0.000001 0.000007 22 H -0.027734 0.004730 -0.000003 0.000004 0.000000 0.000005 23 H -0.033234 -0.005782 -0.000619 0.000015 -0.000009 -0.000012 24 H 0.381907 -0.049330 -0.006868 0.000225 -0.000009 -0.000091 7 8 9 10 11 12 1 C -0.058313 -0.009329 -0.000029 0.000000 0.000004 -0.000113 2 C 0.514542 -0.023473 0.001123 0.000036 0.001367 -0.002797 3 C -0.031987 0.005439 -0.000155 -0.000007 0.000008 0.000383 4 C -0.027141 -0.000096 0.001499 0.001141 0.000004 -0.001841 5 C -0.056580 0.003340 -0.025045 0.007916 0.003931 -0.019610 6 C 0.299245 -0.041150 0.156875 -0.106426 -0.106043 0.331030 7 C 5.147617 0.349955 -0.025511 0.003978 0.006239 -0.018199 8 H 0.349955 0.443567 -0.003842 0.000153 0.013148 0.000058 9 N -0.025511 -0.003842 5.807832 0.300395 0.301072 -0.021908 10 O 0.003978 0.000153 0.300395 8.166162 -0.085421 -0.001047 11 O 0.006239 0.013148 0.301072 -0.085421 8.164530 -0.001198 12 H -0.018199 0.000058 -0.021908 -0.001047 -0.001198 0.421904 13 H 0.003169 -0.000080 -0.003899 0.011217 0.000127 -0.000081 14 H -0.000033 0.000008 -0.000030 0.000003 0.000001 -0.000143 15 H 0.005991 -0.000095 0.000004 0.000000 0.000000 0.000012 16 C -0.005168 0.007802 0.000000 0.000000 -0.000017 -0.000004 17 H 0.002923 0.003304 0.000003 0.000000 -0.000011 -0.000004 18 H 0.000211 -0.000237 0.000000 0.000000 0.000000 0.000000 19 H 0.000822 0.001023 0.000003 0.000000 0.000014 0.000002 20 C -0.001448 0.000320 0.000000 0.000000 0.000000 0.000025 21 H -0.000098 -0.000002 0.000000 0.000000 0.000000 0.000000 22 H -0.000030 -0.000015 0.000000 0.000000 0.000000 0.000000 23 H 0.002119 0.000006 0.000000 0.000000 0.000000 -0.000002 24 H 0.004410 0.000203 0.000001 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.000003 -0.000069 -0.005410 0.366223 -0.028988 -0.025321 2 C 0.000191 0.003161 -0.039256 -0.042911 -0.010171 0.004430 3 C 0.003697 -0.032735 0.359820 0.004430 -0.000096 -0.000093 4 C -0.022896 0.372474 -0.037638 -0.000169 0.000008 0.000002 5 C 0.355313 -0.037032 0.004494 0.000001 -0.000006 0.000000 6 C -0.034754 0.004349 0.000130 0.000294 0.000134 -0.000005 7 C 0.003169 -0.000033 0.005991 -0.005168 0.002923 0.000211 8 H -0.000080 0.000008 -0.000095 0.007802 0.003304 -0.000237 9 N -0.003899 -0.000030 0.000004 0.000000 0.000003 0.000000 10 O 0.011217 0.000003 0.000000 0.000000 0.000000 0.000000 11 O 0.000127 0.000001 0.000000 -0.000017 -0.000011 0.000000 12 H -0.000081 -0.000143 0.000012 -0.000004 -0.000004 0.000000 13 H 0.430431 -0.003689 -0.000103 0.000000 0.000000 0.000000 14 H -0.003689 0.465757 -0.004037 0.000001 0.000000 0.000000 15 H -0.000103 -0.004037 0.475153 0.000128 0.000003 -0.000009 16 C 0.000000 0.000001 0.000128 5.117769 0.370468 0.377329 17 H 0.000000 0.000000 0.000003 0.370468 0.549709 -0.025426 18 H 0.000000 0.000000 -0.000009 0.377329 -0.025426 0.499224 19 H 0.000000 0.000000 0.000003 0.372692 -0.031546 -0.023120 20 C 0.000000 -0.000001 0.001357 -0.049909 -0.005210 -0.003097 21 H 0.000000 0.000002 0.001664 0.004643 -0.000013 -0.000029 22 H 0.000000 0.000000 -0.000123 -0.003016 -0.000262 0.003074 23 H 0.000000 0.000000 -0.000010 -0.005259 0.004737 -0.000245 24 H 0.000000 0.000001 0.003121 -0.041740 0.005032 -0.004164 19 20 21 22 23 24 1 C -0.031151 0.352958 -0.031194 -0.027734 -0.033234 0.381907 2 C -0.002886 -0.044686 -0.006665 0.004730 -0.005782 -0.049330 3 C 0.000002 -0.002395 0.004696 -0.000003 -0.000619 -0.006868 4 C -0.000004 -0.000114 -0.000054 0.000004 0.000015 0.000225 5 C -0.000003 0.000031 0.000001 0.000000 -0.000009 -0.000009 6 C -0.000074 -0.000342 0.000007 0.000005 -0.000012 -0.000091 7 C 0.000822 -0.001448 -0.000098 -0.000030 0.002119 0.004410 8 H 0.001023 0.000320 -0.000002 -0.000015 0.000006 0.000203 9 N 0.000003 0.000000 0.000000 0.000000 0.000000 0.000001 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000002 0.000025 0.000000 0.000000 -0.000002 -0.000001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000001 0.000002 0.000000 0.000000 0.000001 15 H 0.000003 0.001357 0.001664 -0.000123 -0.000010 0.003121 16 C 0.372692 -0.049909 0.004643 -0.003016 -0.005259 -0.041740 17 H -0.031546 -0.005210 -0.000013 -0.000262 0.004737 0.005032 18 H -0.023120 -0.003097 -0.000029 0.003074 -0.000245 -0.004164 19 H 0.539511 0.004539 -0.000159 -0.000012 -0.000024 -0.002636 20 C 0.004539 5.116521 0.369968 0.378922 0.375407 -0.039113 21 H -0.000159 0.369968 0.556225 -0.024370 -0.029772 -0.003255 22 H -0.000012 0.378922 -0.024370 0.497988 -0.024580 -0.003969 23 H -0.000024 0.375407 -0.029772 -0.024580 0.541714 0.005217 24 H -0.002636 -0.039113 -0.003255 -0.003969 0.005217 0.571240 Mulliken charges: 1 1 C -0.176205 2 C 0.200701 3 C -0.108665 4 C -0.091619 5 C -0.046239 6 C -0.185220 7 C -0.116712 8 H 0.249993 9 N 0.511611 10 O -0.298102 11 O -0.297756 12 H 0.313534 13 H 0.261352 14 H 0.232013 15 H 0.234800 16 C -0.473589 17 H 0.165410 18 H 0.197476 19 H 0.173005 20 C -0.453734 21 H 0.158403 22 H 0.199392 23 H 0.170332 24 H 0.179818 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003613 2 C 0.200701 3 C 0.126135 4 C 0.140394 5 C 0.215113 6 C 0.128314 7 C 0.133281 9 N 0.511611 10 O -0.298102 11 O -0.297756 16 C 0.062302 20 C 0.074394 APT charges: 1 1 C 0.103100 2 C -0.091698 3 C 0.408586 4 C -0.249765 5 C 0.136181 6 C -0.301352 7 C 0.065121 8 H 0.128339 9 N 1.377050 10 O -0.600061 11 O -0.579829 12 H 0.209501 13 H 0.132823 14 H 0.095528 15 H 0.094100 16 C 0.017611 17 H 0.001708 18 H 0.027914 19 H 0.002589 20 C 0.046101 21 H -0.006060 22 H 0.015873 23 H 0.001667 24 H -0.035028 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.068072 2 C -0.091698 3 C 0.502685 4 C -0.154237 5 C 0.269003 6 C -0.091851 7 C 0.193460 9 N 1.377050 10 O -0.600061 11 O -0.579829 16 C 0.049823 20 C 0.057581 Electronic spatial extent (au): = 2388.0972 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3543 Y= 4.4601 Z= 0.8212 Tot= 5.1097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4833 YY= -54.3070 ZZ= -64.5549 XY= 5.2258 XZ= 4.5309 YZ= -2.4526 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2985 YY= 3.4747 ZZ= -6.7732 XY= 5.2258 XZ= 4.5309 YZ= -2.4526 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.1661 YYY= 30.2991 ZZZ= 3.6965 XYY= 1.8258 XXY= 6.8758 XXZ= 3.5173 XZZ= 11.0138 YZZ= -4.1578 YYZ= -6.9823 XYZ= 0.9937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1973.6815 YYYY= -671.9716 ZZZZ= -150.4762 XXXY= 30.2048 XXXZ= 22.2998 YYYX= 10.5306 YYYZ= -22.4246 ZZZX= 7.5454 ZZZY= -1.3075 XXYY= -439.7096 XXZZ= -354.3824 YYZZ= -152.9965 XXYZ= -0.1547 YYXZ= 8.2794 ZZXY= -8.9535 N-N= 6.904391606360D+02 E-N=-2.656012304935D+03 KE= 5.497643550846D+02 Exact polarizability: 146.165 -0.979 118.125 4.893 -5.365 62.859 Approx polarizability: 228.931 -0.689 218.943 14.217 -17.361 99.314 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 --- -9.7844 -6.3639 -1.5367 -0.0012 0.0004 0.0006 Low frequencies --- 34.6678 40.9746 94.6510 Diagonal vibrational polarizability: 31.3222871 23.8211661 20.4917663 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 -- 34.6634 40.9701 94.6467 Red. masses -- 6.2834 3.7616 4.5718 Frc consts -- 0.0044 0.0037 0.0241 IR Inten -- 0.3106 1.0693 3.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.03 -0.03 -0.05 0.06 -0.02 0.01 2 6 0.00 -0.04 0.00 0.02 -0.02 0.02 0.02 0.05 0.10 3 6 0.00 -0.04 -0.02 0.00 -0.01 0.08 0.05 0.01 -0.07 4 6 -0.01 -0.03 -0.01 -0.01 0.00 0.14 0.06 0.01 -0.09 5 6 -0.01 -0.02 0.01 0.00 0.00 0.12 0.03 0.04 0.03 6 6 0.00 -0.02 0.00 0.02 -0.02 0.04 0.02 0.08 0.17 7 6 0.00 -0.03 0.00 0.02 -0.02 0.01 -0.01 0.10 0.29 8 1 0.00 -0.03 0.01 0.03 -0.03 -0.03 -0.05 0.12 0.43 9 7 0.03 0.02 -0.03 0.01 0.00 -0.05 -0.08 -0.01 -0.03 10 8 0.08 0.02 0.32 -0.04 0.03 -0.24 -0.05 -0.08 -0.08 11 8 -0.01 0.05 -0.40 0.04 -0.02 0.07 -0.19 0.02 -0.13 12 1 0.02 -0.04 0.00 0.04 -0.10 0.03 0.20 0.09 0.14 13 1 -0.01 -0.02 0.01 -0.01 0.01 0.14 0.04 0.03 -0.02 14 1 -0.02 -0.03 -0.02 -0.02 0.02 0.20 0.08 -0.02 -0.21 15 1 0.00 -0.05 -0.03 0.01 0.00 0.09 0.08 -0.03 -0.21 16 6 -0.02 -0.06 0.24 0.03 -0.05 0.15 0.18 -0.02 -0.04 17 1 -0.06 0.08 0.33 -0.05 0.08 0.25 0.09 -0.03 -0.02 18 1 -0.02 -0.08 0.26 0.05 -0.08 0.11 0.23 -0.08 -0.18 19 1 -0.01 -0.19 0.32 0.09 -0.17 0.26 0.31 0.05 0.03 20 6 -0.06 0.15 -0.11 -0.11 0.13 -0.23 -0.06 -0.11 -0.06 21 1 -0.05 0.16 -0.28 -0.11 0.14 -0.38 -0.14 -0.12 -0.03 22 1 -0.06 0.14 -0.13 -0.09 0.12 -0.31 -0.02 -0.18 -0.15 23 1 -0.13 0.29 -0.03 -0.23 0.26 -0.13 -0.11 -0.12 -0.04 24 1 0.06 -0.17 -0.08 0.14 -0.16 -0.16 0.11 -0.02 -0.01 4 5 6 A A A Frequencies -- 120.2460 158.5276 235.8707 Red. masses -- 3.7666 3.4256 2.6140 Frc consts -- 0.0321 0.0507 0.0857 IR Inten -- 3.0396 0.8156 1.7985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.04 0.04 0.04 -0.06 0.06 0.05 2 6 -0.02 0.06 0.09 0.00 -0.05 0.15 -0.06 0.09 0.01 3 6 -0.06 0.09 0.22 0.00 -0.06 0.06 0.05 0.05 -0.07 4 6 -0.03 0.06 0.03 0.01 -0.07 -0.08 0.10 -0.03 -0.06 5 6 0.04 0.02 -0.23 0.02 -0.06 -0.10 0.02 -0.07 0.06 6 6 0.04 0.03 -0.16 0.03 -0.03 0.04 -0.05 -0.08 -0.01 7 6 0.02 0.04 -0.07 0.00 -0.05 0.17 -0.07 0.00 -0.07 8 1 0.04 0.04 -0.10 -0.01 -0.03 0.26 -0.13 0.00 -0.13 9 7 0.01 -0.04 0.00 0.08 0.02 -0.01 0.01 -0.02 -0.01 10 8 0.06 -0.11 0.08 0.04 0.09 -0.02 -0.04 0.08 0.01 11 8 -0.04 -0.03 0.05 0.15 0.01 -0.02 0.12 -0.04 -0.01 12 1 0.00 0.17 -0.15 0.13 0.05 0.03 -0.10 -0.16 0.00 13 1 0.06 -0.02 -0.40 0.04 -0.08 -0.23 0.03 -0.11 0.15 14 1 -0.05 0.07 0.06 0.01 -0.09 -0.19 0.18 -0.05 -0.09 15 1 -0.12 0.14 0.44 -0.02 -0.08 0.08 0.10 0.10 -0.13 16 6 0.13 -0.01 0.02 -0.16 0.06 -0.12 0.09 0.06 0.05 17 1 0.08 0.02 0.05 -0.27 -0.06 -0.15 -0.03 0.10 0.10 18 1 0.17 -0.08 -0.07 -0.17 0.18 -0.23 0.17 -0.05 -0.14 19 1 0.22 0.04 0.08 -0.13 0.10 -0.11 0.27 0.11 0.17 20 6 -0.14 -0.07 -0.07 -0.15 0.03 -0.04 -0.14 -0.07 0.04 21 1 -0.23 -0.08 -0.06 0.00 0.02 0.09 -0.49 -0.07 -0.10 22 1 -0.10 -0.14 -0.19 -0.17 0.20 -0.26 -0.04 -0.42 0.13 23 1 -0.22 -0.06 -0.04 -0.37 -0.14 -0.04 0.02 0.15 0.08 24 1 0.06 -0.03 -0.01 0.09 0.14 0.04 -0.10 0.03 0.05 7 8 9 A A A Frequencies -- 248.4726 284.2674 287.7598 Red. masses -- 1.2348 2.7969 1.1391 Frc consts -- 0.0449 0.1332 0.0556 IR Inten -- 0.0790 2.5568 0.0870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.05 -0.01 0.03 0.00 0.00 0.00 2 6 -0.01 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 3 6 0.02 0.01 -0.05 0.00 -0.02 -0.09 0.00 0.00 0.03 4 6 0.03 0.00 -0.02 -0.03 0.04 0.03 0.01 -0.02 -0.01 5 6 0.01 0.01 0.05 0.01 0.11 0.09 0.01 -0.03 -0.03 6 6 0.00 0.00 -0.01 0.07 0.08 -0.01 -0.01 -0.02 0.02 7 6 0.00 0.01 -0.05 0.05 0.06 -0.01 -0.01 -0.01 0.03 8 1 0.01 0.00 -0.11 0.10 0.05 -0.03 -0.02 0.00 0.04 9 7 0.00 0.00 0.00 0.10 -0.01 -0.03 -0.02 0.00 0.01 10 8 0.00 -0.01 0.00 0.16 -0.13 -0.02 -0.03 0.03 0.00 11 8 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 -0.01 -0.01 12 1 -0.04 -0.05 0.00 0.09 0.00 -0.02 0.00 0.01 0.02 13 1 0.00 0.02 0.12 -0.03 0.20 0.19 0.02 -0.05 -0.07 14 1 0.04 0.00 -0.02 -0.08 0.05 0.06 0.03 -0.02 -0.03 15 1 0.04 0.02 -0.09 0.03 -0.05 -0.23 0.00 0.02 0.07 16 6 0.03 0.00 0.05 -0.14 -0.01 0.00 0.04 0.00 -0.02 17 1 0.25 0.04 0.00 0.01 -0.06 -0.08 0.56 -0.02 -0.20 18 1 -0.01 -0.05 0.28 -0.22 0.07 0.20 -0.05 -0.07 0.50 19 1 -0.13 0.02 -0.08 -0.33 -0.03 -0.15 -0.34 0.09 -0.37 20 6 -0.07 -0.05 0.00 -0.13 -0.07 0.00 0.00 0.03 -0.02 21 1 0.26 -0.07 0.35 -0.45 -0.06 -0.18 -0.12 0.04 -0.17 22 1 -0.14 0.33 -0.30 -0.03 -0.40 0.07 0.03 -0.10 0.06 23 1 -0.38 -0.46 -0.07 0.00 0.18 0.06 0.08 0.19 0.02 24 1 -0.02 -0.01 0.02 -0.03 0.01 0.04 0.00 -0.01 -0.01 10 11 12 A A A Frequencies -- 324.1853 342.7126 386.7696 Red. masses -- 4.1563 2.8316 3.3760 Frc consts -- 0.2574 0.1959 0.2975 IR Inten -- 3.4472 0.8177 5.5352 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.01 0.01 0.01 0.12 0.01 0.00 0.09 2 6 0.06 -0.03 0.01 0.01 -0.07 0.12 0.04 -0.06 0.02 3 6 0.13 -0.01 0.11 -0.03 -0.10 0.02 0.11 -0.11 -0.17 4 6 0.19 -0.04 -0.06 -0.03 -0.07 -0.12 -0.01 0.04 0.24 5 6 0.16 -0.02 -0.02 -0.04 0.03 0.08 0.06 -0.02 -0.09 6 6 0.04 0.01 0.02 0.02 0.00 0.00 0.04 -0.03 -0.19 7 6 0.08 -0.04 -0.12 0.08 -0.08 -0.13 0.02 -0.06 0.04 8 1 0.15 -0.07 -0.26 0.20 -0.13 -0.39 0.03 -0.04 0.20 9 7 -0.11 0.11 0.05 -0.01 0.04 0.01 -0.08 0.04 -0.03 10 8 -0.09 0.09 -0.01 0.02 -0.03 -0.01 -0.07 0.06 0.04 11 8 -0.16 0.12 0.01 -0.09 0.05 0.01 -0.05 0.02 0.03 12 1 -0.13 0.04 0.04 -0.08 -0.07 0.01 -0.02 0.13 -0.16 13 1 0.19 -0.08 -0.01 -0.09 0.12 0.26 0.09 -0.07 -0.18 14 1 0.18 -0.06 -0.14 -0.07 -0.09 -0.23 -0.08 0.09 0.44 15 1 0.13 0.06 0.26 -0.06 -0.15 0.03 0.19 -0.20 -0.52 16 6 -0.17 -0.05 0.04 0.11 0.03 -0.08 0.04 0.02 -0.02 17 1 -0.25 -0.05 0.07 0.12 -0.10 -0.16 0.05 -0.07 -0.08 18 1 -0.24 0.13 0.08 0.17 -0.05 -0.23 0.06 0.00 -0.07 19 1 -0.26 -0.23 0.05 0.21 0.26 -0.11 0.07 0.13 -0.05 20 6 -0.03 -0.12 -0.03 -0.05 0.13 0.03 -0.07 0.03 0.03 21 1 -0.22 -0.12 -0.05 -0.02 0.15 -0.13 -0.09 0.04 -0.03 22 1 0.03 -0.30 -0.03 -0.05 0.15 0.00 -0.05 0.01 -0.05 23 1 0.03 -0.06 -0.02 -0.13 0.26 0.12 -0.16 0.09 0.08 24 1 0.05 -0.02 -0.01 0.06 0.05 0.11 0.03 0.04 0.09 13 14 15 A A A Frequencies -- 449.3210 465.5003 528.6650 Red. masses -- 2.9279 4.8628 4.2112 Frc consts -- 0.3483 0.6208 0.6935 IR Inten -- 0.8896 1.8015 6.1165 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.17 -0.08 -0.18 0.03 -0.08 0.15 -0.04 0.04 2 6 0.09 -0.06 0.02 -0.08 -0.06 -0.17 -0.02 0.15 0.23 3 6 -0.02 -0.08 -0.01 0.01 -0.04 0.03 -0.02 0.13 -0.05 4 6 -0.10 -0.01 -0.01 0.05 -0.11 0.08 0.01 0.02 -0.01 5 6 -0.10 -0.02 -0.02 0.04 -0.14 -0.02 -0.12 -0.14 0.04 6 6 0.00 -0.03 0.00 -0.02 -0.04 0.05 -0.07 -0.13 -0.11 7 6 0.04 -0.12 0.01 -0.11 -0.05 0.02 -0.11 -0.04 0.01 8 1 0.06 -0.12 -0.02 -0.18 0.00 0.31 -0.27 -0.05 -0.13 9 7 0.00 0.01 0.01 0.11 0.15 0.03 0.03 0.08 -0.09 10 8 0.01 -0.01 0.00 0.22 -0.05 -0.07 0.11 -0.01 0.01 11 8 -0.03 0.02 0.00 -0.13 0.21 0.04 -0.07 0.10 0.07 12 1 0.01 0.02 0.00 -0.08 -0.08 0.06 -0.05 -0.22 -0.11 13 1 -0.11 0.01 -0.02 0.10 -0.25 -0.26 -0.06 -0.27 0.00 14 1 -0.12 -0.01 -0.01 0.08 -0.11 0.10 0.21 -0.02 -0.11 15 1 -0.09 -0.18 -0.02 0.05 0.09 0.16 0.05 0.04 -0.35 16 6 0.02 0.23 0.09 0.07 0.02 0.00 -0.03 -0.06 0.00 17 1 0.06 0.43 0.19 0.17 0.17 0.05 -0.11 -0.20 -0.05 18 1 0.00 0.20 0.24 0.16 -0.27 0.00 -0.13 0.22 0.04 19 1 -0.03 0.04 0.14 0.19 0.12 0.06 -0.18 -0.17 -0.07 20 6 0.03 -0.10 -0.05 -0.05 0.03 0.05 0.11 -0.03 -0.08 21 1 -0.24 -0.12 0.17 0.03 0.03 0.11 0.13 -0.03 -0.12 22 1 0.11 -0.33 -0.10 -0.10 0.10 0.16 0.11 -0.02 -0.09 23 1 0.13 -0.22 -0.13 0.04 -0.04 -0.01 0.06 0.01 -0.04 24 1 0.15 0.23 -0.08 -0.26 0.00 -0.05 0.24 -0.05 0.00 16 17 18 A A A Frequencies -- 566.2331 586.1185 639.8509 Red. masses -- 3.8447 2.6002 5.5931 Frc consts -- 0.7263 0.5263 1.3492 IR Inten -- 5.1004 6.1192 3.2046 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.16 -0.05 0.00 -0.07 -0.09 -0.01 -0.06 2 6 0.14 0.03 -0.17 -0.10 0.05 0.17 0.00 -0.08 0.11 3 6 -0.03 0.11 -0.07 -0.05 -0.02 -0.04 0.23 -0.02 0.06 4 6 -0.05 0.08 0.04 -0.04 -0.07 0.10 0.08 0.34 -0.03 5 6 -0.10 -0.09 -0.08 0.05 -0.03 -0.08 -0.06 0.13 -0.04 6 6 -0.02 -0.05 0.16 0.05 0.02 0.09 -0.24 0.07 0.01 7 6 0.05 -0.05 -0.09 0.02 0.08 -0.07 -0.11 -0.25 0.01 8 1 -0.13 -0.01 0.07 0.14 0.01 -0.51 0.03 -0.28 -0.11 9 7 0.05 -0.02 0.20 0.02 -0.01 0.16 0.01 0.00 0.09 10 8 0.00 -0.02 -0.08 -0.01 -0.01 -0.06 0.04 -0.09 -0.05 11 8 -0.01 0.01 -0.08 0.01 0.00 -0.06 0.08 0.00 -0.05 12 1 -0.21 0.11 0.18 -0.13 0.15 0.12 -0.27 0.21 0.02 13 1 -0.05 -0.17 -0.31 0.06 -0.01 -0.34 0.09 -0.20 -0.05 14 1 0.08 0.08 0.08 -0.01 -0.11 -0.06 0.00 0.32 -0.19 15 1 -0.10 0.07 0.03 0.10 -0.09 -0.52 0.18 -0.19 -0.12 16 6 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.01 17 1 -0.10 -0.28 -0.11 0.02 0.11 0.05 0.06 0.05 0.03 18 1 -0.06 0.22 -0.09 0.01 -0.07 0.03 0.04 -0.19 0.02 19 1 -0.08 0.04 -0.09 0.02 -0.04 0.04 0.05 -0.05 0.02 20 6 -0.06 0.01 0.04 0.04 -0.01 -0.02 -0.01 0.01 0.01 21 1 -0.17 0.02 -0.07 0.11 -0.01 0.02 0.07 0.01 0.02 22 1 0.02 -0.06 -0.27 0.00 0.03 0.13 -0.06 0.06 0.16 23 1 -0.34 0.10 0.17 0.17 -0.04 -0.08 0.11 -0.01 -0.04 24 1 0.03 -0.06 0.19 0.02 0.03 -0.09 -0.03 0.01 -0.07 19 20 21 A A A Frequencies -- 692.7535 756.9297 806.8149 Red. masses -- 2.2139 3.5229 1.7662 Frc consts -- 0.6260 1.1892 0.6774 IR Inten -- 43.2176 8.8154 42.8002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.12 0.01 -0.11 -0.01 0.00 -0.01 2 6 -0.03 0.02 0.04 0.10 0.03 0.04 0.01 0.00 0.00 3 6 -0.01 -0.01 -0.02 -0.01 0.12 -0.04 -0.01 0.00 0.04 4 6 0.01 -0.06 -0.06 -0.01 0.12 -0.05 -0.02 0.03 0.01 5 6 0.03 0.01 0.02 -0.11 -0.07 -0.04 -0.01 0.07 0.11 6 6 0.01 -0.02 -0.17 0.19 -0.15 0.01 0.04 -0.02 -0.09 7 6 -0.05 0.00 0.04 0.11 -0.07 0.07 0.02 0.00 -0.04 8 1 -0.12 0.04 0.30 0.06 -0.11 -0.22 -0.11 0.08 0.47 9 7 0.04 -0.01 0.20 0.06 -0.04 0.02 0.08 -0.06 0.06 10 8 0.00 0.00 -0.07 -0.01 0.10 0.00 0.00 0.08 -0.01 11 8 -0.01 0.01 -0.06 -0.10 -0.03 0.01 -0.07 -0.05 -0.01 12 1 -0.32 0.28 -0.11 0.37 0.11 -0.01 -0.21 -0.31 -0.06 13 1 -0.08 0.17 0.59 -0.20 0.08 0.29 0.09 -0.06 -0.47 14 1 -0.08 0.04 0.34 0.15 0.17 0.19 0.05 -0.10 -0.53 15 1 -0.06 0.08 0.26 -0.09 0.04 0.01 0.02 -0.06 -0.12 16 6 0.00 0.01 0.00 -0.02 -0.10 -0.03 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 0.08 0.12 0.05 0.01 0.02 0.00 18 1 -0.01 0.04 0.02 0.04 -0.34 0.03 0.00 -0.04 0.01 19 1 -0.02 -0.01 -0.01 0.07 -0.12 0.05 0.01 0.00 0.01 20 6 0.03 -0.01 -0.03 -0.08 0.04 0.05 0.00 0.00 -0.01 21 1 0.04 -0.01 -0.02 0.00 0.03 0.15 0.02 0.00 0.01 22 1 0.02 0.00 0.00 -0.14 0.08 0.30 -0.01 0.01 0.04 23 1 0.05 -0.01 -0.03 0.14 -0.03 -0.05 0.04 -0.01 -0.02 24 1 0.06 0.00 -0.01 -0.05 0.04 -0.13 0.02 0.01 -0.02 22 23 24 A A A Frequencies -- 831.3274 890.6325 910.8037 Red. masses -- 5.2462 2.9260 1.6875 Frc consts -- 2.1362 1.3675 0.8248 IR Inten -- 155.6791 23.6361 8.4279 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.07 -0.15 -0.09 0.12 0.00 0.02 -0.01 2 6 -0.08 -0.03 -0.01 -0.04 -0.02 0.01 0.00 0.02 0.12 3 6 0.07 -0.08 0.01 -0.02 0.04 -0.03 0.02 -0.03 -0.08 4 6 0.03 0.00 0.00 0.01 0.09 -0.02 0.00 0.01 -0.02 5 6 0.04 -0.01 -0.11 0.02 0.05 -0.01 0.00 0.00 -0.04 6 6 -0.17 0.10 0.08 0.13 -0.09 0.05 -0.02 0.02 0.10 7 6 -0.09 0.02 -0.01 -0.01 -0.07 -0.02 0.05 0.01 -0.14 8 1 0.03 -0.04 -0.41 -0.11 -0.05 0.08 -0.14 0.11 0.54 9 7 0.25 -0.18 -0.05 -0.04 0.03 0.00 0.00 0.00 -0.05 10 8 0.07 0.24 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 11 8 -0.21 -0.11 0.03 0.01 0.01 0.00 0.00 -0.01 0.01 12 1 0.30 0.04 0.00 0.10 -0.11 0.05 -0.20 -0.27 0.11 13 1 -0.01 0.03 0.29 0.00 0.11 -0.05 0.00 0.01 -0.07 14 1 -0.17 0.10 0.36 0.02 0.11 0.06 -0.12 0.12 0.43 15 1 0.10 -0.03 0.05 -0.05 0.06 0.06 -0.10 0.03 0.30 16 6 0.01 0.07 0.03 -0.05 0.15 0.07 0.00 -0.03 0.00 17 1 -0.03 -0.08 -0.04 0.07 -0.06 -0.08 0.01 -0.05 -0.02 18 1 -0.01 0.17 -0.04 0.05 -0.02 -0.12 0.00 -0.03 0.00 19 1 -0.02 0.14 -0.03 0.08 0.58 -0.02 0.00 -0.01 -0.01 20 6 0.06 -0.04 -0.04 0.11 -0.11 -0.15 -0.02 0.02 -0.02 21 1 0.06 -0.03 -0.16 0.32 -0.09 -0.38 0.01 0.01 0.14 22 1 0.08 -0.02 -0.17 0.03 0.07 -0.06 -0.05 0.00 0.18 23 1 -0.08 0.03 0.03 0.07 0.05 -0.06 0.18 -0.07 -0.12 24 1 -0.08 -0.06 0.09 -0.21 -0.17 0.10 0.19 -0.01 -0.10 25 26 27 A A A Frequencies -- 931.7929 945.7306 978.7081 Red. masses -- 2.9363 1.1756 1.4869 Frc consts -- 1.5021 0.6195 0.8392 IR Inten -- 49.1287 5.7223 0.4489 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 -0.03 0.01 -0.03 -0.02 0.02 -0.09 -0.04 2 6 -0.06 0.03 -0.02 -0.01 0.00 0.03 0.00 -0.01 -0.02 3 6 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 4 6 -0.03 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 5 6 0.16 0.18 -0.04 0.01 0.01 -0.01 -0.01 -0.01 0.00 6 6 0.12 -0.12 0.07 0.01 -0.01 0.02 0.00 0.00 -0.01 7 6 -0.18 -0.15 0.00 0.00 -0.01 -0.02 0.01 0.01 0.01 8 1 -0.45 -0.17 -0.19 -0.04 0.01 0.11 0.03 0.00 -0.02 9 7 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.13 -0.21 0.06 -0.04 -0.07 0.02 0.02 0.03 -0.01 13 1 0.07 0.41 -0.09 0.00 0.02 -0.02 -0.01 -0.03 0.01 14 1 -0.29 0.03 0.00 -0.03 0.04 0.09 0.03 0.00 -0.03 15 1 -0.04 0.02 -0.02 -0.01 0.02 0.03 0.01 -0.01 0.00 16 6 0.06 -0.05 -0.01 0.01 0.02 -0.07 0.08 0.10 0.01 17 1 -0.10 -0.14 -0.01 -0.03 0.43 0.16 -0.16 -0.08 -0.01 18 1 -0.04 0.24 0.04 -0.03 -0.04 0.18 -0.06 0.55 0.02 19 1 -0.10 -0.25 -0.05 0.01 -0.38 0.11 -0.15 -0.11 -0.08 20 6 -0.02 0.05 0.05 0.01 -0.06 0.04 -0.11 -0.04 0.03 21 1 -0.15 0.04 0.17 0.19 -0.02 -0.38 0.28 -0.02 -0.09 22 1 0.03 -0.06 -0.04 -0.04 0.16 -0.09 -0.27 0.23 0.46 23 1 -0.04 -0.04 0.02 -0.25 0.25 0.26 0.18 0.09 -0.02 24 1 0.04 -0.04 -0.05 -0.14 0.29 0.19 0.10 -0.27 -0.16 28 29 30 A A A Frequencies -- 1005.2156 1021.6287 1049.8383 Red. masses -- 3.9821 1.3561 1.4503 Frc consts -- 2.3707 0.8339 0.9418 IR Inten -- 6.3774 7.0056 2.7311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 2 6 -0.06 0.03 -0.03 0.00 0.02 0.00 -0.01 0.02 0.04 3 6 0.24 -0.21 0.09 0.04 -0.01 0.04 0.04 -0.04 -0.16 4 6 -0.03 0.08 -0.06 -0.02 0.00 0.09 -0.02 0.01 0.08 5 6 -0.18 -0.03 -0.01 -0.02 -0.02 -0.09 -0.01 0.01 0.03 6 6 0.13 -0.14 0.00 0.02 -0.01 0.04 0.00 0.01 -0.02 7 6 -0.06 0.25 0.00 0.00 0.00 -0.08 -0.02 0.00 0.02 8 1 -0.26 0.23 -0.27 -0.23 0.07 0.33 0.04 -0.04 -0.24 9 7 -0.02 0.02 0.05 -0.01 0.00 -0.03 0.00 0.00 0.01 10 8 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 8 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.04 -0.30 0.00 0.06 0.30 0.04 0.14 0.16 -0.02 13 1 -0.21 0.03 -0.16 -0.17 0.23 0.52 0.03 -0.06 -0.16 14 1 -0.33 0.15 0.11 0.09 -0.16 -0.55 0.07 -0.11 -0.37 15 1 0.20 -0.25 0.16 0.10 -0.01 -0.10 -0.17 0.21 0.77 16 6 0.03 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 17 1 -0.06 -0.11 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.01 18 1 -0.02 0.14 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 19 1 -0.06 -0.08 -0.04 -0.01 -0.03 0.00 -0.01 -0.06 0.00 20 6 0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 21 1 -0.06 0.01 -0.01 0.02 0.00 -0.02 0.02 0.00 -0.02 22 1 0.07 -0.04 -0.13 0.00 0.01 0.00 -0.01 0.02 0.01 23 1 -0.08 -0.01 0.03 0.00 0.01 0.00 0.02 0.01 -0.01 24 1 -0.12 -0.01 0.03 -0.02 0.02 0.01 0.01 0.04 0.02 31 32 33 A A A Frequencies -- 1072.4313 1096.4024 1115.4041 Red. masses -- 1.4441 2.1059 1.4230 Frc consts -- 0.9785 1.4915 1.0431 IR Inten -- 11.7370 21.7517 38.4864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.07 0.08 0.08 -0.06 0.02 2 6 -0.01 0.02 0.01 0.15 0.11 -0.05 0.01 -0.02 -0.01 3 6 0.05 0.02 0.03 0.09 0.01 0.03 -0.02 -0.02 0.00 4 6 -0.01 -0.07 -0.05 -0.06 -0.12 0.01 0.00 0.02 0.00 5 6 -0.06 0.01 0.10 -0.01 0.04 -0.03 0.03 0.00 0.00 6 6 0.03 0.05 0.00 -0.05 0.02 -0.01 -0.04 0.00 -0.02 7 6 -0.02 -0.06 -0.08 -0.01 -0.03 0.05 -0.03 0.04 -0.05 8 1 -0.19 -0.01 0.17 -0.13 -0.06 -0.23 -0.27 0.06 0.00 9 7 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.06 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.05 -0.01 12 1 0.49 0.63 -0.04 -0.19 -0.20 0.00 0.67 -0.19 -0.12 13 1 0.00 -0.06 -0.34 -0.14 0.34 -0.12 0.08 -0.12 0.09 14 1 -0.06 -0.01 0.23 -0.25 -0.12 0.01 -0.07 0.02 -0.05 15 1 0.17 0.11 -0.09 0.18 0.10 -0.03 -0.05 -0.07 -0.01 16 6 0.02 -0.02 0.01 -0.05 -0.05 0.00 -0.07 0.03 -0.03 17 1 -0.04 -0.08 -0.01 0.07 -0.01 -0.01 0.13 0.24 0.02 18 1 -0.01 0.07 0.01 0.03 -0.26 -0.01 0.03 -0.29 0.02 19 1 -0.04 -0.05 -0.02 0.06 0.06 0.03 0.13 0.13 0.09 20 6 0.01 -0.01 -0.01 -0.05 -0.07 -0.07 -0.04 0.01 0.01 21 1 0.02 -0.01 -0.04 0.31 -0.05 -0.16 0.03 0.00 0.06 22 1 0.00 0.01 -0.02 -0.20 0.18 0.32 -0.06 0.01 0.13 23 1 0.00 0.01 0.00 0.22 0.08 -0.09 0.08 0.00 -0.03 24 1 -0.09 0.02 0.03 0.08 0.17 0.08 0.32 0.01 -0.04 34 35 36 A A A Frequencies -- 1121.3445 1139.7210 1167.0333 Red. masses -- 1.4590 1.8691 1.7315 Frc consts -- 1.0809 1.4304 1.3894 IR Inten -- 66.8938 2.1390 19.2067 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.00 -0.05 0.13 0.13 0.04 -0.04 0.13 2 6 0.02 0.00 -0.02 0.00 -0.02 -0.04 -0.10 -0.09 -0.04 3 6 0.00 -0.02 0.01 -0.09 -0.05 0.01 0.02 0.03 0.01 4 6 -0.01 0.02 -0.02 0.01 0.07 -0.01 0.04 0.00 0.00 5 6 0.02 0.01 0.04 0.06 -0.02 0.02 -0.06 0.00 -0.01 6 6 0.04 -0.06 0.03 0.00 -0.03 0.01 0.05 0.01 0.01 7 6 -0.04 0.04 0.00 0.01 0.04 0.00 -0.04 0.00 0.00 8 1 -0.23 0.04 -0.13 -0.07 0.04 -0.05 0.24 -0.03 0.00 9 7 -0.02 0.01 -0.07 -0.01 0.00 0.00 0.00 0.01 0.00 10 8 0.05 0.03 0.00 0.01 0.00 0.00 0.01 0.00 0.00 11 8 -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 -0.48 0.60 0.12 0.07 0.17 0.01 -0.09 0.00 0.02 13 1 0.11 -0.17 -0.06 0.24 -0.43 0.17 -0.21 0.35 -0.15 14 1 -0.13 0.04 0.00 -0.07 0.08 -0.05 0.34 -0.01 0.08 15 1 -0.05 -0.08 0.01 -0.25 -0.31 -0.07 0.18 0.24 -0.04 16 6 -0.06 0.04 -0.01 0.06 -0.07 -0.02 0.01 0.01 -0.07 17 1 0.12 0.18 0.01 -0.11 -0.06 0.04 -0.01 0.29 0.09 18 1 0.03 -0.24 0.00 -0.03 0.11 0.09 -0.03 -0.01 0.14 19 1 0.10 0.15 0.07 -0.07 -0.31 -0.01 0.05 -0.24 0.07 20 6 -0.03 0.01 0.02 -0.01 -0.02 -0.10 -0.02 0.05 -0.06 21 1 0.01 0.00 0.04 0.15 -0.02 0.00 -0.02 0.02 0.21 22 1 -0.04 0.01 0.08 -0.08 0.04 0.17 0.01 -0.11 0.11 23 1 0.01 0.01 0.01 0.26 -0.03 -0.20 0.23 -0.15 -0.23 24 1 0.24 -0.04 -0.06 -0.04 0.30 0.20 0.25 0.11 0.11 37 38 39 A A A Frequencies -- 1213.9581 1229.2665 1320.7231 Red. masses -- 1.3138 1.6547 1.3664 Frc consts -- 1.1408 1.4732 1.4042 IR Inten -- 4.8078 8.3952 9.4973 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.04 0.09 0.10 -0.05 0.06 -0.01 0.00 2 6 -0.01 -0.03 0.00 -0.12 -0.08 -0.02 -0.02 0.09 -0.01 3 6 -0.04 -0.04 0.00 0.00 0.03 -0.01 0.02 0.00 0.00 4 6 0.06 0.01 0.01 -0.02 0.03 -0.01 0.01 0.01 0.00 5 6 -0.02 0.00 0.01 0.00 -0.02 0.00 0.04 -0.01 0.02 6 6 0.02 0.04 -0.01 0.04 -0.03 0.01 -0.06 -0.11 0.01 7 6 -0.05 0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.02 8 1 -0.13 0.02 -0.05 0.40 -0.01 0.12 0.64 -0.01 0.23 9 7 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 10 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 11 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.04 -0.01 0.02 -0.02 0.02 0.15 0.17 -0.01 13 1 -0.14 0.30 -0.14 0.06 -0.18 0.10 -0.08 0.28 -0.13 14 1 0.64 -0.01 0.14 -0.27 0.04 -0.09 -0.18 0.02 -0.04 15 1 -0.28 -0.36 0.03 0.26 0.39 -0.03 -0.24 -0.35 0.03 16 6 -0.02 -0.03 0.05 -0.03 -0.05 0.07 -0.03 0.00 -0.01 17 1 0.05 -0.17 -0.06 0.10 -0.23 -0.08 0.08 0.07 -0.01 18 1 0.03 -0.07 -0.08 0.02 -0.06 -0.13 -0.02 -0.02 -0.02 19 1 0.00 0.14 -0.02 0.02 0.20 -0.01 0.06 0.04 0.05 20 6 -0.02 -0.05 0.02 -0.03 -0.06 0.03 -0.02 0.00 -0.02 21 1 0.11 -0.03 -0.14 0.18 -0.03 -0.17 0.03 0.00 0.06 22 1 -0.07 0.11 0.03 -0.09 0.12 0.05 -0.03 0.00 0.06 23 1 -0.03 0.12 0.10 0.02 0.14 0.09 0.05 0.01 -0.04 24 1 0.11 0.14 -0.04 0.26 0.33 -0.01 -0.29 -0.11 0.10 40 41 42 A A A Frequencies -- 1333.6800 1343.3730 1383.2117 Red. masses -- 1.3814 2.3944 6.0920 Frc consts -- 1.4476 2.5459 6.8673 IR Inten -- 1.3403 4.6177 210.9402 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.06 0.07 0.07 0.05 0.05 0.07 0.02 2 6 -0.01 0.00 0.02 -0.06 0.11 -0.03 -0.07 -0.03 0.00 3 6 0.00 -0.01 0.00 0.03 -0.02 0.01 -0.01 0.01 -0.01 4 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 0.05 -0.01 5 6 -0.02 0.00 -0.01 -0.06 -0.04 -0.01 0.03 -0.07 0.03 6 6 0.04 0.05 0.00 0.17 0.19 0.00 0.08 0.01 0.01 7 6 0.00 -0.02 0.00 -0.09 -0.10 0.00 0.01 -0.03 0.02 8 1 -0.19 -0.01 -0.04 0.20 -0.12 0.05 -0.13 -0.04 -0.09 9 7 0.00 0.00 0.00 -0.02 0.02 0.01 0.28 -0.21 -0.12 10 8 -0.01 0.00 0.00 0.00 0.01 0.00 -0.29 -0.12 0.05 11 8 0.00 0.00 0.00 0.00 -0.05 -0.01 0.03 0.30 0.03 12 1 -0.07 -0.07 0.00 -0.06 -0.23 0.02 -0.48 0.32 0.08 13 1 0.03 -0.12 0.05 0.09 -0.43 0.20 -0.06 0.18 -0.11 14 1 0.07 -0.01 0.02 -0.01 -0.02 0.00 -0.22 0.07 -0.06 15 1 0.04 0.05 0.02 -0.10 -0.22 0.02 -0.03 0.00 0.01 16 6 -0.02 0.01 0.04 -0.05 0.00 -0.05 -0.02 0.00 -0.02 17 1 0.07 -0.07 -0.03 0.08 0.15 0.00 0.03 0.03 -0.02 18 1 0.02 0.00 -0.07 -0.02 -0.14 0.05 0.00 -0.09 0.02 19 1 0.01 0.13 0.00 0.10 -0.06 0.09 0.04 -0.06 0.05 20 6 -0.05 0.04 -0.04 -0.01 -0.02 0.00 -0.01 -0.01 0.00 21 1 0.03 0.03 0.16 0.07 -0.02 -0.01 0.09 -0.01 -0.02 22 1 -0.04 -0.07 0.13 -0.03 0.04 0.01 -0.01 0.00 -0.04 23 1 0.14 -0.06 -0.15 0.02 0.07 0.03 0.06 0.05 0.00 24 1 -0.64 0.38 0.46 -0.15 -0.57 -0.16 -0.16 -0.32 -0.07 43 44 45 A A A Frequencies -- 1399.1761 1434.3167 1451.8517 Red. masses -- 1.6904 1.2317 1.8428 Frc consts -- 1.9498 1.4929 2.2887 IR Inten -- 6.6989 4.4082 49.6087 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.11 0.02 -0.01 -0.02 0.00 -0.02 -0.05 0.00 2 6 -0.02 -0.05 0.03 0.00 0.00 0.00 -0.02 0.14 -0.04 3 6 -0.05 -0.05 0.00 0.01 0.02 0.00 0.00 -0.08 0.02 4 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 -0.04 0.00 5 6 -0.01 0.08 -0.02 0.01 -0.03 0.01 -0.04 0.14 -0.04 6 6 -0.07 -0.09 0.00 0.01 0.02 0.00 0.00 -0.07 0.02 7 6 0.09 0.03 0.01 -0.01 0.00 0.00 0.02 -0.03 0.00 8 1 -0.17 0.05 -0.02 0.01 0.00 0.00 0.23 -0.04 0.08 9 7 -0.02 0.01 0.01 -0.01 0.01 0.00 0.04 -0.03 -0.01 10 8 0.03 0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 0.01 11 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 12 1 0.05 0.04 -0.01 0.00 -0.01 0.00 0.00 0.04 0.02 13 1 0.04 -0.03 -0.01 -0.03 0.07 -0.02 0.17 -0.35 0.12 14 1 0.26 0.00 0.06 -0.12 0.01 -0.03 0.47 -0.07 0.12 15 1 0.23 0.32 -0.01 -0.07 -0.08 0.01 0.11 0.04 0.01 16 6 -0.03 0.01 -0.04 0.01 0.09 0.01 0.00 -0.04 0.00 17 1 0.05 0.00 -0.06 -0.07 -0.30 -0.16 0.05 0.16 0.09 18 1 0.02 -0.18 0.03 0.14 -0.33 -0.02 -0.07 0.20 -0.03 19 1 0.06 -0.14 0.09 -0.14 -0.32 0.06 0.05 0.18 -0.05 20 6 -0.03 -0.02 0.00 -0.06 0.03 0.07 -0.03 0.03 0.05 21 1 0.14 -0.01 -0.03 0.27 0.06 -0.32 0.15 0.04 -0.24 22 1 -0.02 0.01 -0.06 0.11 -0.20 -0.38 0.08 -0.14 -0.24 23 1 0.13 0.07 -0.02 0.34 -0.21 -0.18 0.19 -0.19 -0.12 24 1 -0.45 -0.58 -0.08 0.04 0.04 0.01 0.20 0.17 0.00 46 47 48 A A A Frequencies -- 1456.8800 1496.2170 1510.5815 Red. masses -- 1.3303 4.2948 1.0482 Frc consts -- 1.6636 5.6648 1.4093 IR Inten -- 29.2027 138.1018 2.2178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 2 6 -0.01 0.06 -0.02 -0.13 0.20 -0.07 0.00 0.00 0.00 3 6 0.00 -0.04 0.01 -0.17 -0.16 0.00 0.01 0.01 0.00 4 6 -0.01 -0.01 0.00 0.33 0.03 0.06 -0.02 0.00 0.00 5 6 -0.02 0.06 -0.02 -0.13 -0.01 -0.01 0.00 0.01 0.00 6 6 0.00 -0.03 0.01 -0.02 0.03 -0.01 0.00 0.00 0.00 7 6 -0.01 -0.01 0.00 0.18 -0.10 0.06 -0.01 0.00 0.00 8 1 0.18 -0.02 0.05 -0.24 -0.11 -0.02 0.03 0.00 0.01 9 7 0.02 -0.01 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 10 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 12 1 0.01 0.02 0.01 0.03 0.04 -0.02 0.00 0.00 0.00 13 1 0.07 -0.15 0.05 -0.24 0.20 -0.13 0.01 -0.02 0.01 14 1 0.19 -0.02 0.05 -0.60 0.07 -0.14 0.03 -0.01 0.01 15 1 0.07 0.04 0.00 0.04 0.14 -0.02 -0.01 -0.02 0.00 16 6 0.00 0.10 0.01 0.00 -0.01 0.01 0.03 0.00 0.02 17 1 -0.07 -0.36 -0.20 -0.07 0.04 0.06 -0.23 0.18 0.19 18 1 0.16 -0.40 -0.02 0.01 -0.04 0.00 0.12 -0.19 -0.18 19 1 -0.15 -0.38 0.09 -0.05 0.08 -0.07 -0.34 0.07 -0.31 20 6 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.03 -0.01 -0.03 21 1 -0.20 -0.03 0.20 0.06 0.00 0.06 0.36 -0.03 0.39 22 1 -0.06 0.09 0.32 0.03 -0.08 0.02 0.09 -0.26 -0.15 23 1 -0.30 0.08 0.11 -0.06 0.04 0.04 0.03 0.41 0.15 24 1 0.09 0.10 0.02 0.21 0.14 -0.01 0.02 -0.02 -0.02 49 50 51 A A A Frequencies -- 1522.0836 1533.5150 1537.8767 Red. masses -- 1.0533 1.0478 1.0532 Frc consts -- 1.4377 1.4518 1.4676 IR Inten -- 5.2017 17.9488 8.9851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 -0.03 -0.01 -0.02 -0.03 -0.02 0.01 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.04 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 15 1 0.00 -0.01 0.00 -0.02 -0.03 0.01 0.00 0.00 -0.01 16 6 0.02 0.01 -0.02 -0.02 0.01 -0.03 -0.03 0.01 0.03 17 1 -0.29 -0.13 0.01 0.09 -0.27 -0.19 0.57 0.09 -0.13 18 1 -0.03 -0.10 0.33 -0.15 0.19 0.35 0.02 0.24 -0.46 19 1 0.11 0.14 0.01 0.41 -0.01 0.33 -0.05 -0.33 0.14 20 6 0.00 -0.04 0.01 -0.02 0.01 -0.02 0.00 -0.02 0.00 21 1 -0.31 -0.05 0.19 0.36 -0.01 0.27 -0.09 -0.03 0.21 22 1 -0.09 0.44 -0.37 0.10 -0.33 -0.06 -0.02 0.17 -0.24 23 1 0.43 0.28 -0.01 -0.09 0.26 0.12 0.22 0.25 0.03 24 1 0.01 0.06 0.03 0.06 0.07 -0.03 0.05 0.02 0.00 52 53 54 A A A Frequencies -- 1588.8787 1637.2265 1738.3491 Red. masses -- 3.2020 5.7771 14.2102 Frc consts -- 4.7627 9.1238 25.3002 IR Inten -- 40.4841 41.2857 225.6766 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 0.02 -0.01 0.00 0.00 0.00 2 6 -0.18 -0.09 -0.02 0.26 -0.16 0.09 -0.01 -0.03 0.00 3 6 0.15 0.22 -0.02 -0.12 0.04 -0.04 0.02 0.02 0.00 4 6 0.05 -0.15 0.04 0.31 -0.12 0.09 -0.04 -0.01 0.00 5 6 -0.10 0.15 -0.06 -0.21 0.20 -0.08 0.03 0.01 -0.01 6 6 -0.03 -0.05 0.00 0.07 -0.04 0.02 -0.04 -0.06 0.00 7 6 0.15 -0.01 0.04 -0.28 0.10 -0.08 0.01 0.03 0.01 8 1 -0.28 0.00 -0.06 0.42 0.10 0.09 -0.08 0.05 -0.03 9 7 -0.01 -0.01 0.00 0.04 -0.02 -0.01 0.48 0.66 -0.03 10 8 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.33 -0.19 0.05 11 8 0.00 0.01 0.00 0.00 0.02 0.00 -0.08 -0.37 -0.02 12 1 -0.04 -0.04 0.00 -0.03 0.03 0.00 0.04 0.04 0.00 13 1 0.06 -0.26 0.07 -0.02 -0.35 0.09 0.07 -0.04 0.03 14 1 -0.17 -0.16 0.01 -0.39 -0.11 -0.05 0.05 -0.01 0.02 15 1 -0.46 -0.59 0.04 -0.07 0.12 -0.06 -0.02 -0.04 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.01 0.00 0.00 18 1 0.02 -0.04 -0.02 -0.01 0.03 0.04 0.00 -0.01 0.00 19 1 -0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.01 20 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 -0.03 0.00 -0.05 0.04 0.01 -0.03 0.00 0.00 0.00 22 1 -0.01 0.02 0.08 0.01 -0.04 -0.03 0.00 0.00 0.00 23 1 -0.06 -0.05 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 24 1 0.04 0.00 -0.01 -0.17 -0.06 0.01 -0.02 -0.01 0.00 55 56 57 A A A Frequencies -- 2926.8948 3033.7196 3053.0067 Red. masses -- 1.0768 1.0834 1.0375 Frc consts -- 5.4348 5.8748 5.6979 IR Inten -- 50.3936 3.3033 13.8866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 -0.07 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 0.00 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 -0.01 0.00 -0.08 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.13 -0.04 0.99 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.01 17 1 0.00 0.00 0.00 -0.04 0.07 -0.13 0.14 -0.23 0.46 18 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.28 -0.08 -0.07 19 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.26 -0.13 -0.33 20 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.03 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.43 -0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.09 0.05 23 1 0.00 0.00 0.00 -0.03 0.04 -0.09 -0.12 0.16 -0.34 24 1 0.00 0.00 0.00 0.35 -0.38 0.83 0.02 -0.02 0.05 58 59 60 A A A Frequencies -- 3056.7902 3119.1790 3122.3113 Red. masses -- 1.0386 1.1028 1.1023 Frc consts -- 5.7178 6.3218 6.3313 IR Inten -- 5.2775 9.6246 23.2296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 16 6 -0.01 0.03 0.00 -0.01 0.00 0.08 0.01 0.00 -0.05 17 1 0.12 -0.20 0.38 -0.15 0.25 -0.47 0.11 -0.17 0.32 18 1 -0.24 -0.07 -0.05 -0.13 -0.04 -0.01 0.07 0.02 0.00 19 1 0.23 -0.12 -0.29 0.37 -0.19 -0.44 -0.24 0.13 0.29 20 6 0.02 -0.02 -0.03 -0.01 0.05 -0.03 0.00 0.07 -0.03 21 1 -0.01 0.52 0.03 0.00 -0.39 -0.03 0.01 -0.58 -0.05 22 1 -0.31 -0.11 -0.06 -0.06 -0.01 -0.02 -0.15 -0.04 -0.04 23 1 0.13 -0.17 0.38 0.13 -0.14 0.35 0.18 -0.20 0.49 24 1 0.04 -0.04 0.10 -0.01 0.01 -0.02 0.04 -0.05 0.10 61 62 63 A A A Frequencies -- 3144.6308 3148.0244 3201.2338 Red. masses -- 1.1013 1.1008 1.0910 Frc consts -- 6.4167 6.4277 6.5876 IR Inten -- 1.8913 15.0222 0.2626 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 0.00 0.00 0.00 0.07 -0.05 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 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 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.15 0.03 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.76 0.54 -0.32 16 6 -0.07 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 0.00 17 1 0.02 -0.06 0.11 0.03 -0.06 0.12 0.00 0.00 0.00 18 1 0.66 0.20 0.15 0.54 0.17 0.12 0.00 0.00 0.00 19 1 0.17 -0.10 -0.23 0.12 -0.07 -0.16 0.00 0.00 0.00 20 6 0.05 0.02 0.03 -0.06 -0.02 -0.03 0.00 0.00 0.00 21 1 0.01 -0.13 0.00 -0.01 0.15 0.00 0.00 0.02 0.00 22 1 -0.52 -0.18 -0.09 0.64 0.22 0.11 0.01 0.00 0.00 23 1 -0.07 0.10 -0.22 0.09 -0.13 0.27 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 0.02 -0.02 0.05 -0.01 0.00 -0.01 64 65 66 A A A Frequencies -- 3232.5058 3244.6889 3246.6194 Red. masses -- 1.0912 1.0909 1.0963 Frc consts -- 6.7180 6.7671 6.8086 IR Inten -- 4.9679 18.1473 12.5426 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.08 0.02 0.00 -0.02 0.00 0.00 -0.04 0.01 5 6 0.03 0.02 0.00 -0.03 -0.01 0.00 -0.07 -0.03 -0.01 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 -0.08 0.01 0.00 0.03 0.00 8 1 0.00 -0.01 0.00 0.06 0.91 -0.13 -0.03 -0.38 0.05 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.39 -0.17 -0.03 0.32 0.14 0.02 0.76 0.33 0.05 14 1 0.08 0.86 -0.20 0.01 0.16 -0.04 0.03 0.38 -0.09 15 1 -0.12 0.08 -0.05 -0.02 0.01 -0.01 -0.03 0.02 -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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 7 and mass 14.00307 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 -- 1105.887103040.659023927.02256 X 0.99956 0.02960 -0.00018 Y -0.02960 0.99956 0.00108 Z 0.00022 -0.00108 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07832 0.02849 0.02206 Rotational constants (GHZ): 1.63194 0.59354 0.45957 Zero-point vibrational energy 520316.1 (Joules/Mol) 124.35854 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.87 58.95 136.18 173.01 228.09 (Kelvin) 339.36 357.50 409.00 414.02 466.43 493.09 556.47 646.47 669.75 760.63 814.68 843.29 920.60 996.72 1089.05 1160.83 1196.09 1281.42 1310.44 1340.64 1360.69 1408.14 1446.28 1469.89 1510.48 1542.99 1577.48 1604.82 1613.36 1639.80 1679.10 1746.61 1768.64 1900.22 1918.87 1932.81 1990.13 2013.10 2063.66 2088.89 2096.12 2152.72 2173.39 2189.94 2206.38 2212.66 2286.04 2355.60 2501.09 4211.14 4364.84 4392.59 4398.03 4487.80 4492.30 4524.42 4529.30 4605.86 4650.85 4668.38 4671.16 Zero-point correction= 0.198178 (Hartree/Particle) Thermal correction to Energy= 0.209921 Thermal correction to Enthalpy= 0.210865 Thermal correction to Gibbs Free Energy= 0.159447 Sum of electronic and zero-point Energies= -554.777652 Sum of electronic and thermal Energies= -554.765909 Sum of electronic and thermal Enthalpies= -554.764964 Sum of electronic and thermal Free Energies= -554.816383 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.727 43.861 108.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.230 Rotational 0.889 2.981 30.958 Vibrational 129.950 37.899 36.031 Vibration 1 0.594 1.983 5.543 Vibration 2 0.594 1.981 5.212 Vibration 3 0.603 1.953 3.562 Vibration 4 0.609 1.932 3.096 Vibration 5 0.621 1.893 2.567 Vibration 6 0.655 1.786 1.834 Vibration 7 0.662 1.765 1.741 Vibration 8 0.683 1.703 1.508 Vibration 9 0.685 1.696 1.487 Vibration 10 0.709 1.627 1.289 Vibration 11 0.722 1.590 1.199 Vibration 12 0.755 1.498 1.013 Vibration 13 0.808 1.362 0.798 Vibration 14 0.823 1.327 0.750 Vibration 15 0.884 1.187 0.590 Vibration 16 0.922 1.104 0.512 Vibration 17 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.456769D-73 -73.340303 -168.872289 Total V=0 0.653174D+18 17.815029 41.020619 Vib (Bot) 0.417370D-87 -87.379478 -201.198684 Vib (Bot) 1 0.597124D+01 0.776065 1.786955 Vib (Bot) 2 0.504973D+01 0.703268 1.619335 Vib (Bot) 3 0.217054D+01 0.336568 0.774976 Vib (Bot) 4 0.169940D+01 0.230295 0.530275 Vib (Bot) 5 0.127585D+01 0.105798 0.243609 Vib (Bot) 6 0.832859D+00 -0.079428 -0.182891 Vib (Bot) 7 0.786053D+00 -0.104548 -0.240731 Vib (Bot) 8 0.674810D+00 -0.170819 -0.393325 Vib (Bot) 9 0.665368D+00 -0.176938 -0.407415 Vib (Bot) 10 0.578404D+00 -0.237769 -0.547483 Vib (Bot) 11 0.540878D+00 -0.266900 -0.614561 Vib (Bot) 12 0.465251D+00 -0.332312 -0.765177 Vib (Bot) 13 0.381869D+00 -0.418086 -0.962678 Vib (Bot) 14 0.363721D+00 -0.439232 -1.011368 Vib (Bot) 15 0.302891D+00 -0.518714 -1.194383 Vib (Bot) 16 0.272816D+00 -0.564130 -1.298957 Vib (Bot) 17 0.258390D+00 -0.587724 -1.353284 Vib (V=0) 0.596834D+04 3.775853 8.694224 Vib (V=0) 1 0.649214D+01 0.812388 1.870592 Vib (V=0) 2 0.557442D+01 0.746200 1.718189 Vib (V=0) 3 0.272739D+01 0.435747 1.003344 Vib (V=0) 4 0.227143D+01 0.356299 0.820409 Vib (V=0) 5 0.187032D+01 0.271916 0.626110 Vib (V=0) 6 0.147142D+01 0.167736 0.386227 Vib (V=0) 7 0.143160D+01 0.155822 0.358793 Vib (V=0) 8 0.133986D+01 0.127060 0.292567 Vib (V=0) 9 0.133229D+01 0.124600 0.286903 Vib (V=0) 10 0.126456D+01 0.101939 0.234724 Vib (V=0) 11 0.123658D+01 0.092222 0.212349 Vib (V=0) 12 0.118298D+01 0.072977 0.168035 Vib (V=0) 13 0.112915D+01 0.052750 0.121461 Vib (V=0) 14 0.111830D+01 0.048558 0.111808 Vib (V=0) 15 0.108459D+01 0.035265 0.081200 Vib (V=0) 16 0.106959D+01 0.029216 0.067272 Vib (V=0) 17 0.106282D+01 0.026459 0.060925 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.841314D+08 7.924958 18.247890 Rotational 0.130082D+07 6.114217 14.078506 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002503 -0.000005264 0.000003664 2 6 -0.000007139 -0.000002353 -0.000007534 3 6 0.000005616 0.000003419 0.000005310 4 6 0.000005499 0.000000121 -0.000006598 5 6 0.000012538 -0.000000923 0.000002080 6 6 -0.000004963 -0.000002149 -0.000003726 7 6 0.000005205 0.000003289 0.000001690 8 1 -0.000000962 -0.000002097 0.000002923 9 7 0.000006893 0.000000519 0.000005542 10 8 0.000008194 0.000002812 -0.000001755 11 8 0.000005188 0.000001438 0.000007467 12 1 0.000007093 0.000001550 0.000005419 13 1 0.000006709 0.000002716 -0.000001360 14 1 0.000005649 -0.000000537 -0.000005485 15 1 0.000000016 -0.000003725 -0.000006951 16 6 -0.000007004 0.000003595 -0.000000371 17 1 -0.000004693 -0.000003649 0.000004308 18 1 -0.000008114 -0.000000277 0.000001507 19 1 -0.000006006 -0.000000747 0.000001814 20 6 -0.000003795 0.000005910 -0.000001546 21 1 -0.000003891 -0.000000901 -0.000003259 22 1 -0.000007346 -0.000001871 -0.000001558 23 1 -0.000004186 -0.000000595 0.000001966 24 1 -0.000007997 -0.000000281 -0.000003547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012538 RMS 0.000004608 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006919 RMS 0.000001611 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 --- 0.00110 0.00183 0.00294 0.00399 0.00458 Eigenvalues --- 0.00970 0.01173 0.01717 0.01923 0.02062 Eigenvalues --- 0.02320 0.03017 0.03203 0.03815 0.04337 Eigenvalues --- 0.04430 0.04595 0.04689 0.04732 0.04768 Eigenvalues --- 0.04918 0.05357 0.07419 0.11070 0.11471 Eigenvalues --- 0.12006 0.12353 0.12780 0.12831 0.13071 Eigenvalues --- 0.13345 0.13576 0.14755 0.15342 0.16831 Eigenvalues --- 0.17584 0.18619 0.19076 0.19128 0.19410 Eigenvalues --- 0.20772 0.26976 0.27950 0.28292 0.29367 Eigenvalues --- 0.30075 0.31143 0.31784 0.33209 0.33695 Eigenvalues --- 0.33834 0.34121 0.34228 0.34971 0.35057 Eigenvalues --- 0.36180 0.36634 0.36807 0.37123 0.37662 Eigenvalues --- 0.37900 0.41188 0.45560 0.53539 0.66681 Eigenvalues --- 0.83833 Angle between quadratic step and forces= 73.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014595 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 2.87651 0.00000 0.00000 -0.00002 -0.00002 2.87649 R2 2.89805 0.00000 0.00000 0.00000 0.00000 2.89805 R3 2.92127 0.00000 0.00000 0.00003 0.00003 2.92129 R4 2.07758 0.00000 0.00000 -0.00001 -0.00001 2.07757 R5 2.68788 0.00001 0.00000 0.00002 0.00002 2.68790 R6 2.60174 0.00000 0.00000 -0.00001 -0.00001 2.60173 R7 2.67225 0.00000 0.00000 -0.00001 -0.00001 2.67224 R8 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R9 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R10 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R11 2.78143 0.00001 0.00000 0.00003 0.00003 2.78146 R12 2.05110 0.00000 0.00000 0.00000 0.00000 2.05110 R13 2.78453 0.00000 0.00000 -0.00001 -0.00001 2.78453 R14 2.99784 0.00000 0.00000 -0.00001 -0.00001 2.99783 R15 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 R16 2.05005 0.00000 0.00000 0.00001 0.00001 2.05005 R17 2.29099 -0.00001 0.00000 0.00000 0.00000 2.29099 R18 2.29064 0.00000 0.00000 0.00000 0.00000 2.29064 R19 2.07252 0.00000 0.00000 -0.00001 -0.00001 2.07252 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06611 R21 2.07047 0.00000 0.00000 0.00000 0.00000 2.07047 R22 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R23 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R24 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A1 1.98255 0.00000 0.00000 0.00002 0.00002 1.98257 A2 1.91424 0.00000 0.00000 -0.00004 -0.00004 1.91420 A3 1.85207 0.00000 0.00000 0.00003 0.00003 1.85210 A4 1.94442 0.00000 0.00000 0.00001 0.00001 1.94443 A5 1.88551 0.00000 0.00000 -0.00002 -0.00002 1.88550 A6 1.87974 0.00000 0.00000 -0.00001 -0.00001 1.87973 A7 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A8 2.16453 0.00000 0.00000 0.00001 0.00001 2.16453 A9 2.03477 0.00000 0.00000 0.00000 0.00000 2.03476 A10 2.17302 0.00000 0.00000 0.00001 0.00001 2.17303 A11 2.05475 0.00000 0.00000 -0.00002 -0.00002 2.05473 A12 2.05466 0.00000 0.00000 0.00001 0.00001 2.05468 A13 2.08644 0.00000 0.00000 -0.00001 -0.00001 2.08643 A14 2.08848 0.00000 0.00000 0.00001 0.00001 2.08849 A15 2.10737 0.00000 0.00000 0.00000 0.00000 2.10736 A16 2.07851 0.00000 0.00000 0.00001 0.00001 2.07851 A17 2.14070 0.00000 0.00000 0.00001 0.00001 2.14071 A18 2.06330 0.00000 0.00000 -0.00002 -0.00002 2.06328 A19 2.06039 0.00000 0.00000 0.00000 0.00000 2.06038 A20 1.97133 0.00000 0.00000 -0.00004 -0.00004 1.97129 A21 1.83606 0.00000 0.00000 -0.00003 -0.00003 1.83603 A22 1.97417 0.00000 0.00000 0.00002 0.00002 1.97419 A23 1.84141 0.00000 0.00000 0.00004 0.00004 1.84145 A24 1.73770 0.00000 0.00000 0.00001 0.00001 1.73772 A25 2.11894 0.00000 0.00000 0.00000 0.00000 2.11894 A26 2.12595 0.00000 0.00000 -0.00001 -0.00001 2.12595 A27 2.03784 0.00000 0.00000 0.00001 0.00001 2.03785 A28 2.01345 0.00000 0.00000 -0.00002 -0.00002 2.01343 A29 2.01568 0.00000 0.00000 0.00002 0.00002 2.01570 A30 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A31 1.95176 0.00000 0.00000 0.00004 0.00004 1.95179 A32 1.90949 0.00000 0.00000 -0.00001 -0.00001 1.90949 A33 1.95810 0.00000 0.00000 -0.00001 -0.00001 1.95809 A34 1.86699 0.00000 0.00000 0.00001 0.00001 1.86700 A35 1.89656 0.00000 0.00000 -0.00002 -0.00002 1.89654 A36 1.87726 0.00000 0.00000 0.00000 0.00000 1.87726 A37 1.96110 0.00000 0.00000 0.00000 0.00000 1.96110 A38 1.91341 0.00000 0.00000 -0.00001 -0.00001 1.91340 A39 1.93676 0.00000 0.00000 -0.00001 -0.00001 1.93676 A40 1.87837 0.00000 0.00000 0.00001 0.00001 1.87837 A41 1.88609 0.00000 0.00000 0.00000 0.00000 1.88609 A42 1.88564 0.00000 0.00000 0.00001 0.00001 1.88565 D1 2.81927 0.00000 0.00000 -0.00005 -0.00005 2.81922 D2 -0.29224 0.00000 0.00000 -0.00006 -0.00006 -0.29230 D3 -1.27542 0.00000 0.00000 -0.00005 -0.00005 -1.27547 D4 1.89625 0.00000 0.00000 -0.00006 -0.00006 1.89619 D5 0.75035 0.00000 0.00000 -0.00006 -0.00006 0.75029 D6 -2.36116 0.00000 0.00000 -0.00007 -0.00007 -2.36123 D7 1.17488 0.00000 0.00000 -0.00013 -0.00013 1.17475 D8 -3.04315 0.00000 0.00000 -0.00011 -0.00011 -3.04326 D9 -0.96126 0.00000 0.00000 -0.00012 -0.00012 -0.96138 D10 -0.99741 0.00000 0.00000 -0.00011 -0.00011 -0.99752 D11 1.06774 0.00000 0.00000 -0.00009 -0.00009 1.06765 D12 -3.13355 0.00000 0.00000 -0.00010 -0.00010 -3.13365 D13 -3.05871 0.00000 0.00000 -0.00010 -0.00010 -3.05881 D14 -0.99356 0.00000 0.00000 -0.00008 -0.00008 -0.99364 D15 1.08833 0.00000 0.00000 -0.00009 -0.00009 1.08825 D16 0.97376 0.00000 0.00000 0.00005 0.00005 0.97381 D17 3.06160 0.00000 0.00000 0.00005 0.00005 3.06165 D18 -1.14009 0.00000 0.00000 0.00005 0.00005 -1.14004 D19 -3.09920 0.00000 0.00000 0.00006 0.00006 -3.09915 D20 -1.01137 0.00000 0.00000 0.00006 0.00006 -1.01131 D21 1.07013 0.00000 0.00000 0.00006 0.00006 1.07019 D22 -1.03444 0.00000 0.00000 0.00004 0.00004 -1.03439 D23 1.05340 0.00000 0.00000 0.00004 0.00004 1.05344 D24 3.13490 0.00000 0.00000 0.00004 0.00004 3.13494 D25 -3.13005 0.00000 0.00000 -0.00014 -0.00014 -3.13019 D26 -0.03131 0.00000 0.00000 -0.00016 -0.00016 -0.03146 D27 -0.01634 0.00000 0.00000 -0.00013 -0.00013 -0.01647 D28 3.08240 0.00000 0.00000 -0.00014 -0.00014 3.08226 D29 -3.06602 0.00000 0.00000 0.00012 0.00012 -3.06591 D30 0.04203 0.00000 0.00000 0.00016 0.00016 0.04219 D31 0.10488 0.00000 0.00000 0.00010 0.00010 0.10499 D32 -3.07025 0.00000 0.00000 0.00015 0.00015 -3.07010 D33 0.01072 0.00000 0.00000 0.00005 0.00005 0.01077 D34 3.10692 0.00000 0.00000 0.00006 0.00006 3.10698 D35 -3.08803 0.00000 0.00000 0.00006 0.00006 -3.08797 D36 0.00817 0.00000 0.00000 0.00008 0.00008 0.00825 D37 -0.09138 0.00000 0.00000 0.00006 0.00006 -0.09132 D38 3.09040 0.00000 0.00000 0.00010 0.00010 3.09049 D39 3.09611 0.00000 0.00000 0.00005 0.00005 3.09616 D40 -0.00530 0.00000 0.00000 0.00008 0.00008 -0.00522 D41 0.17391 0.00000 0.00000 -0.00008 -0.00008 0.17383 D42 2.53226 0.00000 0.00000 -0.00009 -0.00009 2.53217 D43 -1.87336 0.00000 0.00000 -0.00011 -0.00011 -1.87347 D44 -3.00607 0.00000 0.00000 -0.00011 -0.00011 -3.00619 D45 -0.64773 0.00000 0.00000 -0.00012 -0.00012 -0.64785 D46 1.22984 0.00000 0.00000 -0.00014 -0.00014 1.22970 D47 -0.18433 0.00000 0.00000 -0.00001 -0.00001 -0.18434 D48 2.98918 0.00000 0.00000 -0.00005 -0.00005 2.98913 D49 -2.54148 0.00000 0.00000 0.00003 0.00003 -2.54144 D50 0.63203 0.00000 0.00000 -0.00001 -0.00001 0.63203 D51 1.86009 0.00000 0.00000 -0.00002 -0.00002 1.86007 D52 -1.24959 0.00000 0.00000 -0.00006 -0.00006 -1.24965 D53 0.40300 0.00000 0.00000 0.00030 0.00030 0.40330 D54 -2.78322 0.00000 0.00000 0.00030 0.00030 -2.78292 D55 2.80087 0.00000 0.00000 0.00028 0.00028 2.80114 D56 -0.38535 0.00000 0.00000 0.00028 0.00028 -0.38507 D57 -1.53612 0.00000 0.00000 0.00034 0.00034 -1.53578 D58 1.56085 0.00000 0.00000 0.00034 0.00034 1.56119 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000667 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-2.581847D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5222 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5336 -DE/DX = 0.0 ! ! R3 R(1,20) 1.5459 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4224 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3768 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4141 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3685 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0851 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4719 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0854 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4735 -DE/DX = 0.0 ! ! R14 R(6,9) 1.5864 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1131 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0848 -DE/DX = 0.0 ! ! R17 R(9,10) 1.2123 -DE/DX = 0.0 ! ! R18 R(9,11) 1.2122 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0967 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0933 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0956 -DE/DX = 0.0 ! ! R22 R(20,21) 1.0962 -DE/DX = 0.0 ! ! R23 R(20,22) 1.0937 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,16) 113.5918 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.6778 -DE/DX = 0.0 ! ! A3 A(2,1,24) 106.1159 -DE/DX = 0.0 ! ! A4 A(16,1,20) 111.407 -DE/DX = 0.0 ! ! A5 A(16,1,24) 108.0318 -DE/DX = 0.0 ! ! A6 A(20,1,24) 107.7009 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.3774 -DE/DX = 0.0 ! ! A8 A(1,2,7) 124.0182 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.5834 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.5048 -DE/DX = 0.0 ! ! A11 A(2,3,15) 117.7285 -DE/DX = 0.0 ! ! A12 A(4,3,15) 117.7234 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.544 -DE/DX = 0.0 ! ! A14 A(3,4,14) 119.6609 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.7432 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0896 -DE/DX = 0.0 ! ! A17 A(4,5,13) 122.6532 -DE/DX = 0.0 ! ! A18 A(6,5,13) 118.2186 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.0514 -DE/DX = 0.0 ! ! A20 A(5,6,9) 112.9491 -DE/DX = 0.0 ! ! A21 A(5,6,12) 105.1987 -DE/DX = 0.0 ! ! A22 A(7,6,9) 113.1114 -DE/DX = 0.0 ! ! A23 A(7,6,12) 105.5052 -DE/DX = 0.0 ! ! A24 A(9,6,12) 99.5629 -DE/DX = 0.0 ! ! A25 A(2,7,6) 121.4061 -DE/DX = 0.0 ! ! A26 A(2,7,8) 121.8081 -DE/DX = 0.0 ! ! A27 A(6,7,8) 116.7596 -DE/DX = 0.0 ! ! A28 A(6,9,10) 115.3624 -DE/DX = 0.0 ! ! A29 A(6,9,11) 115.4897 -DE/DX = 0.0 ! ! A30 A(10,9,11) 129.0879 -DE/DX = 0.0 ! ! A31 A(1,16,17) 111.8276 -DE/DX = 0.0 ! ! A32 A(1,16,18) 109.406 -DE/DX = 0.0 ! ! A33 A(1,16,19) 112.1907 -DE/DX = 0.0 ! ! A34 A(17,16,18) 106.9707 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.6651 -DE/DX = 0.0 ! ! A36 A(18,16,19) 107.5588 -DE/DX = 0.0 ! ! A37 A(1,20,21) 112.3628 -DE/DX = 0.0 ! ! A38 A(1,20,22) 109.6306 -DE/DX = 0.0 ! ! A39 A(1,20,23) 110.9684 -DE/DX = 0.0 ! ! A40 A(21,20,22) 107.6225 -DE/DX = 0.0 ! ! A41 A(21,20,23) 108.0648 -DE/DX = 0.0 ! ! A42 A(22,20,23) 108.0392 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 161.5323 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -16.744 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -73.0763 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) 108.6473 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) 42.992 -DE/DX = 0.0 ! ! D6 D(24,1,2,7) -135.2844 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) 67.3159 -DE/DX = 0.0 ! ! D8 D(2,1,16,18) -174.3599 -DE/DX = 0.0 ! ! D9 D(2,1,16,19) -55.076 -DE/DX = 0.0 ! ! D10 D(20,1,16,17) -57.1475 -DE/DX = 0.0 ! ! D11 D(20,1,16,18) 61.1767 -DE/DX = 0.0 ! ! D12 D(20,1,16,19) -179.5394 -DE/DX = 0.0 ! ! D13 D(24,1,16,17) -175.2511 -DE/DX = 0.0 ! ! D14 D(24,1,16,18) -56.927 -DE/DX = 0.0 ! ! D15 D(24,1,16,19) 62.3569 -DE/DX = 0.0 ! ! D16 D(2,1,20,21) 55.7923 -DE/DX = 0.0 ! ! D17 D(2,1,20,22) 175.4165 -DE/DX = 0.0 ! ! D18 D(2,1,20,23) -65.3226 -DE/DX = 0.0 ! ! D19 D(16,1,20,21) -177.5713 -DE/DX = 0.0 ! ! D20 D(16,1,20,22) -57.9471 -DE/DX = 0.0 ! ! D21 D(16,1,20,23) 61.3138 -DE/DX = 0.0 ! ! D22 D(24,1,20,21) -59.2688 -DE/DX = 0.0 ! ! D23 D(24,1,20,22) 60.3555 -DE/DX = 0.0 ! ! D24 D(24,1,20,23) 179.6163 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -179.3389 -DE/DX = 0.0 ! ! D26 D(1,2,3,15) -1.7938 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) -0.9365 -DE/DX = 0.0 ! ! D28 D(7,2,3,15) 176.6087 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) -175.6702 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 2.4082 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) 6.0094 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -175.9122 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) 0.6142 -DE/DX = 0.0 ! ! D34 D(2,3,4,14) 178.0135 -DE/DX = 0.0 ! ! D35 D(15,3,4,5) -176.9311 -DE/DX = 0.0 ! ! D36 D(15,3,4,14) 0.4682 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -5.2355 -DE/DX = 0.0 ! ! D38 D(3,4,5,13) 177.0667 -DE/DX = 0.0 ! ! D39 D(14,4,5,6) 177.394 -DE/DX = 0.0 ! ! D40 D(14,4,5,13) -0.3038 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) 9.9644 -DE/DX = 0.0 ! ! D42 D(4,5,6,9) 145.0876 -DE/DX = 0.0 ! ! D43 D(4,5,6,12) -107.3358 -DE/DX = 0.0 ! ! D44 D(13,5,6,7) -172.2353 -DE/DX = 0.0 ! ! D45 D(13,5,6,9) -37.1121 -DE/DX = 0.0 ! ! D46 D(13,5,6,12) 70.4645 -DE/DX = 0.0 ! ! D47 D(5,6,7,2) -10.5615 -DE/DX = 0.0 ! ! D48 D(5,6,7,8) 171.2673 -DE/DX = 0.0 ! ! D49 D(9,6,7,2) -145.6159 -DE/DX = 0.0 ! ! D50 D(9,6,7,8) 36.2129 -DE/DX = 0.0 ! ! D51 D(12,6,7,2) 106.5751 -DE/DX = 0.0 ! ! D52 D(12,6,7,8) -71.5961 -DE/DX = 0.0 ! ! D53 D(5,6,9,10) 23.0902 -DE/DX = 0.0 ! ! D54 D(5,6,9,11) -159.4668 -DE/DX = 0.0 ! ! D55 D(7,6,9,10) 160.478 -DE/DX = 0.0 ! ! D56 D(7,6,9,11) -22.079 -DE/DX = 0.0 ! ! D57 D(12,6,9,10) -88.013 -DE/DX = 0.0 ! ! 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THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 18 minutes 15.5 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 12 08:26:09 2013.