Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556295/Gau-25077.inp" -scrdir="/scratch/webmo-13362/556295/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25078. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C10H13O2N phenacetin isomer 2 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 11 B13 12 A12 7 D11 0 N 10 B14 9 A13 8 D12 0 C 15 B15 10 A14 9 D13 0 C 16 B16 15 A15 10 D14 0 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 O 16 B20 17 A19 18 D18 0 H 15 B21 10 A20 9 D19 0 H 9 B22 10 A21 11 D20 0 H 8 B23 9 A22 10 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.5 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.09 B13 1.09 B14 1.52 B15 1.52 B16 1.54 B17 1.09 B18 1.09 B19 1.09 B20 1.275 B21 1.07 B22 1.09 B23 1.09 B24 1.09 B25 1.09 A1 109.47125 A2 109.47122 A3 109.47122 A4 109.47124 A5 120. A6 120. A7 120. A8 120. A9 119.99999 A10 119.99999 A11 120. A12 119.99999 A13 120. A14 119.99999 A15 119.99999 A16 109.4712 A17 109.47121 A18 109.47121 A19 120.00001 A20 120. A21 120. A22 119.99999 A23 109.47122 A24 109.47122 D1 120.00004 D2 -120.00004 D3 180. D4 180. D5 180. D6 180. D7 0. D8 0. D9 0. D10 180. D11 180. D12 180. D13 -180. D14 -180. D15 180. D16 -59.99999 D17 59.99999 D18 0. D19 0. D20 180. D21 180. D22 60.00001 D23 -60.00001 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,25) 1.09 estimate D2E/DX2 ! ! R4 R(1,26) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(7,8) 1.4245 estimate D2E/DX2 ! ! R10 R(7,12) 1.4245 estimate D2E/DX2 ! ! R11 R(8,9) 1.4245 estimate D2E/DX2 ! ! R12 R(8,24) 1.09 estimate D2E/DX2 ! ! R13 R(9,10) 1.4245 estimate D2E/DX2 ! ! R14 R(9,23) 1.09 estimate D2E/DX2 ! ! R15 R(10,11) 1.4245 estimate D2E/DX2 ! ! R16 R(10,15) 1.52 estimate D2E/DX2 ! ! R17 R(11,12) 1.4245 estimate D2E/DX2 ! ! R18 R(11,14) 1.09 estimate D2E/DX2 ! ! R19 R(12,13) 1.09 estimate D2E/DX2 ! ! R20 R(15,16) 1.52 estimate D2E/DX2 ! ! R21 R(15,22) 1.07 estimate D2E/DX2 ! ! R22 R(16,17) 1.54 estimate D2E/DX2 ! ! R23 R(16,21) 1.275 estimate D2E/DX2 ! ! R24 R(17,18) 1.09 estimate D2E/DX2 ! ! R25 R(17,19) 1.09 estimate D2E/DX2 ! ! R26 R(17,20) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,25) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,26) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,25) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,26) 109.4712 estimate D2E/DX2 ! ! A6 A(25,1,26) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4713 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,7,12) 120.0 estimate D2E/DX2 ! ! A16 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A18 A(7,8,24) 120.0 estimate D2E/DX2 ! ! A19 A(9,8,24) 120.0 estimate D2E/DX2 ! ! A20 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A21 A(8,9,23) 120.0 estimate D2E/DX2 ! ! A22 A(10,9,23) 120.0 estimate D2E/DX2 ! ! A23 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A24 A(9,10,15) 120.0 estimate D2E/DX2 ! ! A25 A(11,10,15) 120.0 estimate D2E/DX2 ! ! A26 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A28 A(12,11,14) 120.0 estimate D2E/DX2 ! ! A29 A(7,12,11) 120.0 estimate D2E/DX2 ! ! A30 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A32 A(10,15,16) 120.0 estimate D2E/DX2 ! ! A33 A(10,15,22) 120.0 estimate D2E/DX2 ! ! A34 A(16,15,22) 120.0 estimate D2E/DX2 ! ! A35 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A36 A(15,16,21) 120.0 estimate D2E/DX2 ! ! A37 A(17,16,21) 120.0 estimate D2E/DX2 ! ! A38 A(16,17,18) 109.4712 estimate D2E/DX2 ! ! A39 A(16,17,19) 109.4712 estimate D2E/DX2 ! ! A40 A(16,17,20) 109.4712 estimate D2E/DX2 ! ! A41 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A42 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A43 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(25,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(25,1,2,4) -180.0 estimate D2E/DX2 ! ! D6 D(25,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(26,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(26,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(26,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(25,1,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(26,1,6,7) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,6,7,12) 0.0 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D16 D(6,7,8,24) 0.0 estimate D2E/DX2 ! ! D17 D(12,7,8,9) 0.0 estimate D2E/DX2 ! ! D18 D(12,7,8,24) 180.0 estimate D2E/DX2 ! ! D19 D(6,7,12,11) 180.0 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 0.0 estimate D2E/DX2 ! ! D21 D(8,7,12,11) 0.0 estimate D2E/DX2 ! ! D22 D(8,7,12,13) 180.0 estimate D2E/DX2 ! ! D23 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D24 D(7,8,9,23) 180.0 estimate D2E/DX2 ! ! D25 D(24,8,9,10) 180.0 estimate D2E/DX2 ! ! D26 D(24,8,9,23) 0.0 estimate D2E/DX2 ! ! D27 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D28 D(8,9,10,15) 180.0 estimate D2E/DX2 ! ! D29 D(23,9,10,11) 180.0 estimate D2E/DX2 ! ! D30 D(23,9,10,15) 0.0 estimate D2E/DX2 ! ! D31 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D32 D(9,10,11,14) 180.0 estimate D2E/DX2 ! ! D33 D(15,10,11,12) 180.0 estimate D2E/DX2 ! ! D34 D(15,10,11,14) 0.0 estimate D2E/DX2 ! ! D35 D(9,10,15,16) 180.0 estimate D2E/DX2 ! ! D36 D(9,10,15,22) 0.0 estimate D2E/DX2 ! ! D37 D(11,10,15,16) 0.0 estimate D2E/DX2 ! ! D38 D(11,10,15,22) 180.0 estimate D2E/DX2 ! ! D39 D(10,11,12,7) 0.0 estimate D2E/DX2 ! ! D40 D(10,11,12,13) 180.0 estimate D2E/DX2 ! ! D41 D(14,11,12,7) 180.0 estimate D2E/DX2 ! ! D42 D(14,11,12,13) 0.0 estimate D2E/DX2 ! ! D43 D(10,15,16,17) 180.0 estimate D2E/DX2 ! ! D44 D(10,15,16,21) 0.0 estimate D2E/DX2 ! ! D45 D(22,15,16,17) 0.0 estimate D2E/DX2 ! ! D46 D(22,15,16,21) 180.0 estimate D2E/DX2 ! ! D47 D(15,16,17,18) 180.0 estimate D2E/DX2 ! ! D48 D(15,16,17,19) -60.0 estimate D2E/DX2 ! ! D49 D(15,16,17,20) 60.0 estimate D2E/DX2 ! ! D50 D(21,16,17,18) 0.0 estimate D2E/DX2 ! ! D51 D(21,16,17,19) 120.0 estimate D2E/DX2 ! ! D52 D(21,16,17,20) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 131 maximum allowed number of steps= 156. 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 1.540001 3 1 0 1.027661 0.000000 1.903334 4 1 0 -0.513832 0.889981 1.903334 5 1 0 -0.513832 -0.889981 1.903334 6 8 0 -1.414213 0.000000 -0.500000 7 6 0 -1.688308 0.000000 -1.974745 8 6 0 -3.031339 0.000000 -2.449578 9 6 0 -3.291637 0.000000 -3.850094 10 6 0 -2.208904 0.000000 -4.775777 11 6 0 -0.865872 0.000000 -4.300944 12 6 0 -0.605574 0.000000 -2.900428 13 1 0 0.422088 0.000000 -2.537094 14 1 0 -0.037385 0.000000 -5.009258 15 7 0 -2.486652 0.000000 -6.270185 16 6 0 -1.331331 0.000000 -7.257927 17 6 0 -1.612734 0.000000 -8.771998 18 1 0 -0.668767 0.000000 -9.316998 19 1 0 -2.184306 -0.889981 -9.035322 20 1 0 -2.184306 0.889981 -9.035322 21 8 0 -0.129250 0.000000 -6.832927 22 1 0 -3.495458 0.000000 -6.626852 23 1 0 -4.319299 0.000000 -4.213427 24 1 0 -3.859826 0.000000 -1.741263 25 1 0 0.513831 -0.889981 -0.363333 26 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540001 0.000000 3 H 2.163046 1.089999 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779962 0.000000 6 O 1.500000 2.482257 3.426188 2.716389 2.716389 7 C 2.598076 3.899207 4.734552 4.148609 4.148609 8 C 3.897364 5.010564 5.951750 5.106638 5.106638 9 C 5.065382 6.315694 7.194322 6.450597 6.450597 10 C 5.261872 6.690912 7.421986 6.948083 6.948083 11 C 4.387237 5.904775 6.486796 6.277663 6.277663 12 C 2.962972 4.481531 5.073813 4.886370 4.886370 13 H 2.571965 4.098885 4.481531 4.624437 4.624437 14 H 5.009398 6.549366 6.994158 6.985914 6.985914 15 N 6.745270 8.196489 8.897011 8.455206 8.455206 16 C 7.379020 8.898088 9.460102 9.240620 9.240620 17 C 8.919017 10.437348 10.997018 10.768582 10.768582 18 H 9.340969 10.877576 11.347851 11.256639 11.256639 19 H 9.338110 10.835160 11.435164 11.207718 11.065472 20 H 9.338110 10.835160 11.435164 11.065472 11.207718 21 O 6.834149 8.373925 8.812530 8.789893 8.789893 22 H 7.492222 8.883451 9.655189 9.079991 9.079991 23 H 6.034013 7.194323 8.124331 7.258679 7.258679 24 H 4.234413 5.066059 6.096771 5.027011 5.027011 25 H 1.090000 2.163046 2.488748 3.059760 2.488749 26 H 1.090000 2.163046 2.488748 2.488749 3.059760 6 7 8 9 10 6 O 0.000000 7 C 1.500000 0.000000 8 C 2.532973 1.424500 0.000000 9 C 3.840293 2.467306 1.424500 0.000000 10 C 4.349000 2.849000 2.467306 1.424500 0.000000 11 C 3.840293 2.467306 2.849000 2.467306 1.424500 12 C 2.532973 1.424500 2.467306 2.849000 2.467306 13 H 2.742582 2.184034 3.454535 3.939000 3.454536 14 H 4.714771 3.454536 3.939000 3.454535 2.184034 15 N 5.869000 4.369000 3.859238 2.550459 1.520000 16 C 6.758435 5.295228 5.100024 3.931427 2.632717 17 C 8.274380 6.797673 6.479617 5.200370 4.040446 18 H 8.848454 7.412702 7.262452 6.063537 4.795280 19 H 8.616080 7.133711 6.699369 5.376322 4.351597 20 H 8.616080 7.133711 6.699369 5.376322 4.351597 21 O 6.461973 5.102214 5.256982 4.347181 2.925205 22 H 6.470695 4.990781 4.202978 2.784228 2.254263 23 H 4.714771 3.454536 2.184034 1.090000 2.184034 24 H 2.742582 2.184034 1.090000 2.184034 3.454536 25 H 2.127933 2.870214 4.208647 5.237476 5.260704 26 H 2.127933 2.870214 4.208647 5.237476 5.260704 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 H 2.184034 1.090000 0.000000 14 H 1.090000 2.184034 2.514500 0.000000 15 N 2.550459 3.859238 4.732519 2.754786 0.000000 16 C 2.993393 4.417524 5.035944 2.594379 1.520000 17 C 4.533005 5.957324 6.558546 4.079208 2.650057 18 H 5.019926 6.416882 6.867100 4.353764 3.547926 19 H 4.994464 6.396983 7.057784 4.648712 2.920524 20 H 4.994464 6.396983 7.057784 4.648712 2.920524 21 O 2.636959 3.961241 4.331068 1.825981 2.423639 22 H 3.510637 4.715683 5.663328 3.817705 1.070000 23 H 3.454535 3.939000 5.029000 4.355242 2.754786 24 H 3.939000 3.454535 4.355242 5.029000 4.732519 25 H 4.266195 2.912384 2.350685 4.762407 6.684749 26 H 4.266195 2.912384 2.350685 4.762407 6.684749 16 17 18 19 20 16 C 0.000000 17 C 1.540000 0.000000 18 H 2.163046 1.090000 0.000000 19 H 2.163045 1.090000 1.779962 0.000000 20 H 2.163045 1.090000 1.779962 1.779962 0.000000 21 O 1.275000 2.441459 2.541985 3.140998 3.140998 22 H 2.254263 2.854173 3.902188 2.883039 2.883039 23 H 4.265786 5.301515 6.274777 5.347984 5.347984 24 H 6.068514 7.381101 8.220378 7.536758 7.536758 25 H 7.192503 8.718944 9.075170 9.082033 9.254815 26 H 7.192503 8.718944 9.075170 9.254815 9.082033 21 22 23 24 25 21 O 0.000000 22 H 3.372510 0.000000 23 H 4.941487 2.550163 0.000000 24 H 6.312070 4.899157 2.514500 0.000000 25 H 6.562108 7.489868 6.242951 4.671149 0.000000 26 H 6.562108 7.489868 6.242951 4.671149 1.779962 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687808 3.873566 0.000000 2 6 0 -0.406405 5.387638 0.000000 3 1 0 -1.350372 5.932638 0.000000 4 1 0 0.165167 5.650962 0.889981 5 1 0 0.165167 5.650962 -0.889981 6 8 0 0.611230 3.123566 0.000000 7 6 0 0.611230 1.623566 0.000000 8 6 0 1.844883 0.911316 0.000000 9 6 0 1.844883 -0.513184 0.000000 10 6 0 0.611230 -1.225434 0.000000 11 6 0 -0.622423 -0.513184 0.000000 12 6 0 -0.622423 0.911316 0.000000 13 1 0 -1.566391 1.456316 0.000000 14 1 0 -1.566391 -1.058184 0.000000 15 7 0 0.611230 -2.745434 0.000000 16 6 0 -0.705129 -3.505434 0.000000 17 6 0 -0.705129 -5.045434 0.000000 18 1 0 -1.732791 -5.408767 0.000000 19 1 0 -0.191298 -5.408767 -0.889981 20 1 0 -0.191298 -5.408767 0.889981 21 8 0 -1.809311 -2.867934 0.000000 22 1 0 1.537877 -3.280434 0.000000 23 1 0 2.788851 -1.058184 0.000000 24 1 0 2.788851 1.456316 0.000000 25 1 0 -1.259379 3.610242 -0.889981 26 1 0 -1.259379 3.610242 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3875475 0.2982769 0.2664908 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 727.3891183679 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.94D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -594.049216776 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0118 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15537 -19.13099 -14.38246 -10.31708 -10.24681 Alpha occ. eigenvalues -- -10.23882 -10.23745 -10.20776 -10.20033 -10.19558 Alpha occ. eigenvalues -- -10.18836 -10.18075 -10.17948 -1.01329 -0.98887 Alpha occ. eigenvalues -- -0.88808 -0.82398 -0.75910 -0.74736 -0.73432 Alpha occ. eigenvalues -- -0.70605 -0.62382 -0.60388 -0.58091 -0.56021 Alpha occ. eigenvalues -- -0.51789 -0.49237 -0.48043 -0.46599 -0.45037 Alpha occ. eigenvalues -- -0.44012 -0.43910 -0.42765 -0.41574 -0.39816 Alpha occ. eigenvalues -- -0.39527 -0.38307 -0.37988 -0.37221 -0.37217 Alpha occ. eigenvalues -- -0.35073 -0.34850 -0.31015 -0.30750 -0.26632 Alpha occ. eigenvalues -- -0.24877 -0.24136 -0.19913 Alpha virt. eigenvalues -- -0.01439 -0.00152 0.02882 0.05535 0.07974 Alpha virt. eigenvalues -- 0.10337 0.11129 0.11555 0.13333 0.14647 Alpha virt. eigenvalues -- 0.15630 0.15649 0.15948 0.16900 0.17203 Alpha virt. eigenvalues -- 0.17510 0.18604 0.19403 0.20028 0.21248 Alpha virt. eigenvalues -- 0.22514 0.24209 0.27217 0.31285 0.31707 Alpha virt. eigenvalues -- 0.32587 0.33962 0.37688 0.49135 0.49987 Alpha virt. eigenvalues -- 0.51482 0.52303 0.53663 0.53722 0.54357 Alpha virt. eigenvalues -- 0.55008 0.55174 0.56146 0.57608 0.58494 Alpha virt. eigenvalues -- 0.58792 0.58886 0.59571 0.60026 0.61522 Alpha virt. eigenvalues -- 0.62317 0.63682 0.63832 0.65144 0.65377 Alpha virt. eigenvalues -- 0.70410 0.71921 0.73137 0.77115 0.77579 Alpha virt. eigenvalues -- 0.80670 0.81431 0.81836 0.84201 0.85659 Alpha virt. eigenvalues -- 0.86286 0.87439 0.87658 0.88663 0.88973 Alpha virt. eigenvalues -- 0.90357 0.91386 0.92332 0.93646 0.93943 Alpha virt. eigenvalues -- 0.94940 0.97799 0.98425 1.00731 1.02144 Alpha virt. eigenvalues -- 1.02146 1.07181 1.08277 1.10731 1.11875 Alpha virt. eigenvalues -- 1.15084 1.18384 1.21315 1.23306 1.25480 Alpha virt. eigenvalues -- 1.26830 1.32224 1.33479 1.36041 1.37695 Alpha virt. eigenvalues -- 1.38675 1.40632 1.43881 1.44555 1.45463 Alpha virt. eigenvalues -- 1.46993 1.47557 1.51056 1.51745 1.51764 Alpha virt. eigenvalues -- 1.57108 1.62961 1.65425 1.69939 1.72044 Alpha virt. eigenvalues -- 1.74478 1.75974 1.78402 1.80365 1.80679 Alpha virt. eigenvalues -- 1.83245 1.87048 1.87233 1.91494 1.92260 Alpha virt. eigenvalues -- 1.92547 1.93373 1.96037 1.97463 1.98746 Alpha virt. eigenvalues -- 1.99924 2.01398 2.03761 2.06791 2.10988 Alpha virt. eigenvalues -- 2.11946 2.12023 2.12314 2.13260 2.15000 Alpha virt. eigenvalues -- 2.23049 2.24595 2.24838 2.27626 2.28273 Alpha virt. eigenvalues -- 2.31537 2.32272 2.33064 2.34944 2.36079 Alpha virt. eigenvalues -- 2.40311 2.45089 2.45761 2.54409 2.55414 Alpha virt. eigenvalues -- 2.58766 2.60285 2.60993 2.62500 2.67914 Alpha virt. eigenvalues -- 2.72277 2.75057 2.79031 2.83894 2.88838 Alpha virt. eigenvalues -- 2.92447 2.97111 2.99415 3.14563 3.34667 Alpha virt. eigenvalues -- 3.91769 4.02827 4.04978 4.06978 4.11450 Alpha virt. eigenvalues -- 4.13215 4.17411 4.22902 4.33218 4.37332 Alpha virt. eigenvalues -- 4.42427 4.45279 4.72506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.809552 0.377311 -0.027034 -0.030220 -0.030220 0.218247 2 C 0.377311 5.084491 0.362828 0.373874 0.373874 -0.037003 3 H -0.027034 0.362828 0.565992 -0.027245 -0.027245 0.002378 4 H -0.030220 0.373874 -0.027245 0.547203 -0.029123 0.001983 5 H -0.030220 0.373874 -0.027245 -0.029123 0.547203 0.001983 6 O 0.218247 -0.037003 0.002378 0.001983 0.001983 8.303855 7 C -0.020652 0.002086 -0.000074 0.000035 0.000035 0.232702 8 C 0.001655 -0.000065 0.000001 -0.000007 -0.000007 -0.038693 9 C -0.000060 0.000002 -0.000000 -0.000000 -0.000000 0.002331 10 C -0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000018 11 C 0.000434 -0.000002 -0.000000 -0.000000 -0.000000 0.003281 12 C -0.006010 0.000319 0.000009 -0.000001 -0.000001 -0.042769 13 H 0.005395 -0.000183 0.000022 0.000010 0.000010 -0.008312 14 H -0.000008 -0.000000 0.000000 -0.000000 -0.000000 -0.000021 15 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 21 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000027 24 H -0.000191 -0.000007 0.000000 0.000003 0.000003 -0.000085 25 H 0.361072 -0.040278 -0.000096 0.005649 -0.006759 -0.034162 26 H 0.361072 -0.040278 -0.000096 -0.006759 0.005649 -0.034162 7 8 9 10 11 12 1 C -0.020652 0.001655 -0.000060 -0.000004 0.000434 -0.006010 2 C 0.002086 -0.000065 0.000002 -0.000000 -0.000002 0.000319 3 H -0.000074 0.000001 -0.000000 -0.000000 -0.000000 0.000009 4 H 0.000035 -0.000007 -0.000000 0.000000 -0.000000 -0.000001 5 H 0.000035 -0.000007 -0.000000 0.000000 -0.000000 -0.000001 6 O 0.232702 -0.038693 0.002331 -0.000018 0.003281 -0.042769 7 C 4.576607 0.524102 -0.018305 -0.031125 -0.004300 0.456031 8 C 0.524102 4.967502 0.509850 -0.017147 -0.037411 -0.050931 9 C -0.018305 0.509850 5.007101 0.513202 -0.049147 -0.039524 10 C -0.031125 -0.017147 0.513202 4.568951 0.549031 -0.021324 11 C -0.004300 -0.037411 -0.049147 0.549031 5.068463 0.430310 12 C 0.456031 -0.050931 -0.039524 -0.021324 0.430310 5.136848 13 H -0.045574 0.004512 0.000485 0.003123 -0.039937 0.356874 14 H 0.002760 0.000177 0.004597 -0.026138 0.335217 -0.033741 15 N 0.000116 0.003776 -0.049387 0.228687 -0.047072 0.004052 16 C -0.000009 -0.000031 0.002020 -0.021752 -0.000199 0.000340 17 C 0.000000 0.000000 -0.000100 0.001994 -0.000046 0.000004 18 H 0.000000 -0.000000 0.000001 -0.000033 -0.000001 -0.000000 19 H -0.000000 -0.000000 0.000002 -0.000014 0.000002 -0.000000 20 H -0.000000 -0.000000 0.000002 -0.000014 0.000002 -0.000000 21 O -0.000017 -0.000003 0.000266 -0.003911 -0.036625 0.001778 22 H -0.000008 -0.000048 -0.001828 -0.022481 0.002980 -0.000019 23 H 0.003415 -0.036966 0.348640 -0.041581 0.005388 0.000239 24 H -0.034182 0.348041 -0.041708 0.003620 -0.000020 0.006228 25 H -0.003181 0.000064 -0.000004 0.000001 -0.000107 0.002494 26 H -0.003181 0.000064 -0.000004 0.000001 -0.000107 0.002494 13 14 15 16 17 18 1 C 0.005395 -0.000008 -0.000000 0.000000 0.000000 0.000000 2 C -0.000183 -0.000000 -0.000000 0.000000 0.000000 -0.000000 3 H 0.000022 0.000000 -0.000000 -0.000000 -0.000000 0.000000 4 H 0.000010 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 5 H 0.000010 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 O -0.008312 -0.000021 0.000000 0.000000 0.000000 -0.000000 7 C -0.045574 0.002760 0.000116 -0.000009 0.000000 0.000000 8 C 0.004512 0.000177 0.003776 -0.000031 0.000000 -0.000000 9 C 0.000485 0.004597 -0.049387 0.002020 -0.000100 0.000001 10 C 0.003123 -0.026138 0.228687 -0.021752 0.001994 -0.000033 11 C -0.039937 0.335217 -0.047072 -0.000199 -0.000046 -0.000001 12 C 0.356874 -0.033741 0.004052 0.000340 0.000004 -0.000000 13 H 0.583725 -0.004387 -0.000066 0.000003 -0.000000 0.000000 14 H -0.004387 0.483162 -0.008326 -0.004902 0.000700 0.000022 15 N -0.000066 -0.008326 7.227656 0.244451 -0.085835 0.003251 16 C 0.000003 -0.004902 0.244451 4.413738 0.340181 -0.019268 17 C -0.000000 0.000700 -0.085835 0.340181 5.264330 0.361587 18 H 0.000000 0.000022 0.003251 -0.019268 0.361587 0.492097 19 H 0.000000 -0.000021 0.002923 -0.024108 0.354223 -0.021459 20 H 0.000000 -0.000021 0.002923 -0.024108 0.354223 -0.021459 21 O 0.000010 0.031838 -0.070351 0.514259 -0.065161 0.004658 22 H 0.000002 -0.000147 0.286560 -0.014542 0.002981 -0.000151 23 H 0.000011 -0.000131 -0.006728 0.000066 0.000004 0.000000 24 H -0.000131 0.000007 -0.000063 0.000000 -0.000000 0.000000 25 H 0.002773 -0.000001 0.000000 0.000000 -0.000000 0.000000 26 H 0.002773 -0.000001 0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.000191 2 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000007 3 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 4 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000003 5 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000003 6 O -0.000000 -0.000000 0.000000 -0.000000 -0.000027 -0.000085 7 C -0.000000 -0.000000 -0.000017 -0.000008 0.003415 -0.034182 8 C -0.000000 -0.000000 -0.000003 -0.000048 -0.036966 0.348041 9 C 0.000002 0.000002 0.000266 -0.001828 0.348640 -0.041708 10 C -0.000014 -0.000014 -0.003911 -0.022481 -0.041581 0.003620 11 C 0.000002 0.000002 -0.036625 0.002980 0.005388 -0.000020 12 C -0.000000 -0.000000 0.001778 -0.000019 0.000239 0.006228 13 H 0.000000 0.000000 0.000010 0.000002 0.000011 -0.000131 14 H -0.000021 -0.000021 0.031838 -0.000147 -0.000131 0.000007 15 N 0.002923 0.002923 -0.070351 0.286560 -0.006728 -0.000063 16 C -0.024108 -0.024108 0.514259 -0.014542 0.000066 0.000000 17 C 0.354223 0.354223 -0.065161 0.002981 0.000004 -0.000000 18 H -0.021459 -0.021459 0.004658 -0.000151 0.000000 0.000000 19 H 0.535180 -0.025687 0.001146 0.000149 -0.000001 0.000000 20 H -0.025687 0.535180 0.001146 0.000149 -0.000001 0.000000 21 O 0.001146 0.001146 8.105572 0.002204 0.000004 -0.000000 22 H 0.000149 0.000149 0.002204 0.414793 0.004706 -0.000003 23 H -0.000001 -0.000001 0.000004 0.004706 0.601457 -0.005491 24 H 0.000000 0.000000 -0.000000 -0.000003 -0.005491 0.579544 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000017 26 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000017 25 26 1 C 0.361072 0.361072 2 C -0.040278 -0.040278 3 H -0.000096 -0.000096 4 H 0.005649 -0.006759 5 H -0.006759 0.005649 6 O -0.034162 -0.034162 7 C -0.003181 -0.003181 8 C 0.000064 0.000064 9 C -0.000004 -0.000004 10 C 0.000001 0.000001 11 C -0.000107 -0.000107 12 C 0.002494 0.002494 13 H 0.002773 0.002773 14 H -0.000001 -0.000001 15 N 0.000000 0.000000 16 C 0.000000 0.000000 17 C -0.000000 -0.000000 18 H 0.000000 0.000000 19 H -0.000000 0.000000 20 H 0.000000 -0.000000 21 O -0.000000 -0.000000 22 H -0.000000 -0.000000 23 H -0.000000 -0.000000 24 H 0.000017 0.000017 25 H 0.624571 -0.056195 26 H -0.056195 0.624571 Mulliken charges: 1 1 C -0.020341 2 C -0.456968 3 H 0.150560 4 H 0.164596 5 H 0.164596 6 O -0.571506 7 C 0.362720 8 C -0.178434 9 C -0.188429 10 C 0.316932 11 C -0.180132 12 C -0.203698 13 H 0.138863 14 H 0.219369 15 N -0.736566 16 C 0.593860 17 C -0.529084 18 H 0.200755 19 H 0.177665 20 H 0.177665 21 O -0.486814 22 H 0.324704 23 H 0.126998 24 H 0.144400 25 H 0.144143 26 H 0.144143 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267945 2 C 0.022784 6 O -0.571506 7 C 0.362720 8 C -0.034034 9 C -0.061431 10 C 0.316932 11 C 0.039237 12 C -0.064834 15 N -0.411862 16 C 0.593860 17 C 0.027001 21 O -0.486814 Electronic spatial extent (au): = 4021.1419 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3618 Y= -1.9594 Z= -0.0000 Tot= 2.3861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.7377 YY= -54.1802 ZZ= -79.5679 XY= -13.2621 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2425 YY= 15.3151 ZZ= -10.0726 XY= -13.2621 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.4035 YYY= -68.5682 ZZZ= -0.0000 XYY= -6.2499 XXY= 4.5028 XXZ= -0.0000 XZZ= -4.4803 YZZ= -0.6319 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -610.9579 YYYY= -3909.5012 ZZZZ= -97.2768 XXXY= -141.4214 XXXZ= -0.0000 YYYX= -200.2265 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -847.8736 XXZZ= -130.1800 YYZZ= -764.5486 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -31.7736 N-N= 7.273891183679D+02 E-N=-2.836583927270D+03 KE= 5.870966964738D+02 Symmetry A' KE= 5.630879509161D+02 Symmetry A" KE= 2.400874555769D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.027028989 0.000000000 -0.007500888 2 6 -0.011191786 -0.000000000 -0.018417521 3 1 0.002977724 -0.000000000 0.000539670 4 1 -0.001013397 0.001294466 0.003356374 5 1 -0.001013397 -0.001294466 0.003356374 6 8 0.001505560 -0.000000000 -0.038339059 7 6 0.027908371 -0.000000000 0.032133174 8 6 0.014154347 -0.000000000 -0.006041155 9 6 0.022036166 0.000000000 0.006632380 10 6 -0.006214216 0.000000000 -0.029633505 11 6 -0.005734719 -0.000000000 0.022768241 12 6 -0.027735146 0.000000000 -0.006604072 13 1 -0.004048179 0.000000000 -0.003674301 14 1 -0.009170157 -0.000000000 0.010606107 15 7 0.036223804 0.000000000 -0.013852250 16 6 0.024459203 -0.000000000 0.058206115 17 6 -0.007099703 0.000000000 0.022170457 18 1 0.001337614 0.000000000 0.003870641 19 1 -0.003601835 -0.001680381 -0.003035538 20 1 -0.003601835 0.001680381 -0.003035538 21 8 -0.072396914 0.000000000 -0.041226957 22 1 0.041466118 0.000000000 0.015734760 23 1 0.001818603 -0.000000000 0.002246935 24 1 0.003322878 0.000000000 -0.001685261 25 1 0.001319941 -0.002884316 -0.004287592 26 1 0.001319941 0.002884316 -0.004287592 ------------------------------------------------------------------- Cartesian Forces: Max 0.072396914 RMS 0.017146370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081998964 RMS 0.018659570 Search for a local minimum. Step number 1 out of a maximum of 131 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 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.01289 0.01517 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05007 0.05720 0.05720 Eigenvalues --- 0.05774 0.07243 0.07243 0.10955 0.13589 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22065 0.22978 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.30367 0.30367 Eigenvalues --- 0.32377 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.37230 Eigenvalues --- 0.38396 0.38761 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.74643 RFO step: Lambda=-9.99482702D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.20023885 RMS(Int)= 0.00963874 Iteration 2 RMS(Cart)= 0.02155466 RMS(Int)= 0.00003550 Iteration 3 RMS(Cart)= 0.00005794 RMS(Int)= 0.00002758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002758 ClnCor: largest displacement from symmetrization is 3.08D-09 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01117 0.00000 -0.01726 -0.01726 2.89292 R2 2.83459 -0.04173 0.00000 -0.05863 -0.05863 2.77596 R3 2.05980 0.00441 0.00000 0.00586 0.00586 2.06566 R4 2.05980 0.00441 0.00000 0.00586 0.00586 2.06566 R5 2.05980 0.00299 0.00000 0.00397 0.00397 2.06377 R6 2.05980 0.00265 0.00000 0.00353 0.00353 2.06333 R7 2.05980 0.00265 0.00000 0.00353 0.00353 2.06333 R8 2.83459 -0.07053 0.00000 -0.09910 -0.09910 2.73549 R9 2.69191 -0.03471 0.00000 -0.04039 -0.04038 2.65153 R10 2.69191 -0.02711 0.00000 -0.03136 -0.03136 2.66056 R11 2.69191 -0.02977 0.00000 -0.03453 -0.03452 2.65740 R12 2.05980 -0.00362 0.00000 -0.00481 -0.00481 2.05499 R13 2.69191 -0.02133 0.00000 -0.02433 -0.02433 2.66758 R14 2.05980 -0.00246 0.00000 -0.00327 -0.00327 2.05653 R15 2.69191 -0.01767 0.00000 -0.01984 -0.01985 2.67207 R16 2.87238 -0.04125 0.00000 -0.06084 -0.06084 2.81154 R17 2.69191 -0.02438 0.00000 -0.02773 -0.02774 2.66417 R18 2.05980 -0.01386 0.00000 -0.01842 -0.01842 2.04138 R19 2.05980 -0.00504 0.00000 -0.00670 -0.00670 2.05310 R20 2.87238 -0.07030 0.00000 -0.10371 -0.10371 2.76868 R21 2.02201 -0.04434 0.00000 -0.05590 -0.05590 1.96611 R22 2.91018 -0.01726 0.00000 -0.02669 -0.02669 2.88349 R23 2.40940 -0.08200 0.00000 -0.05768 -0.05768 2.35172 R24 2.05980 -0.00078 0.00000 -0.00103 -0.00103 2.05877 R25 2.05980 0.00399 0.00000 0.00531 0.00531 2.06511 R26 2.05980 0.00399 0.00000 0.00531 0.00531 2.06511 A1 1.91063 -0.01445 0.00000 -0.02747 -0.02741 1.88322 A2 1.91063 0.00593 0.00000 0.01314 0.01307 1.92370 A3 1.91063 0.00593 0.00000 0.01314 0.01307 1.92370 A4 1.91063 0.00279 0.00000 0.00253 0.00261 1.91324 A5 1.91063 0.00279 0.00000 0.00253 0.00261 1.91324 A6 1.91063 -0.00301 0.00000 -0.00386 -0.00401 1.90663 A7 1.91063 -0.00201 0.00000 -0.00496 -0.00494 1.90569 A8 1.91063 0.00346 0.00000 0.00809 0.00807 1.91871 A9 1.91063 0.00346 0.00000 0.00809 0.00807 1.91871 A10 1.91063 -0.00101 0.00000 -0.00267 -0.00266 1.90797 A11 1.91063 -0.00101 0.00000 -0.00267 -0.00266 1.90797 A12 1.91063 -0.00287 0.00000 -0.00588 -0.00593 1.90470 A13 2.09440 -0.02292 0.00000 -0.03900 -0.03900 2.05540 A14 2.09440 -0.01897 0.00000 -0.03169 -0.03170 2.06270 A15 2.09440 0.01645 0.00000 0.02857 0.02856 2.12296 A16 2.09439 0.00252 0.00000 0.00313 0.00314 2.09753 A17 2.09440 -0.00289 0.00000 -0.00682 -0.00680 2.08759 A18 2.09440 0.00054 0.00000 0.00134 0.00133 2.09572 A19 2.09439 0.00235 0.00000 0.00548 0.00547 2.09987 A20 2.09440 0.00774 0.00000 0.01409 0.01409 2.10849 A21 2.09439 -0.00543 0.00000 -0.01061 -0.01061 2.08378 A22 2.09440 -0.00231 0.00000 -0.00348 -0.00348 2.09092 A23 2.09439 -0.00749 0.00000 -0.01184 -0.01185 2.08254 A24 2.09440 -0.03626 0.00000 -0.06215 -0.06214 2.03226 A25 2.09440 0.04376 0.00000 0.07399 0.07399 2.16839 A26 2.09440 -0.00258 0.00000 -0.00363 -0.00365 2.09075 A27 2.09440 0.00346 0.00000 0.00677 0.00678 2.10118 A28 2.09439 -0.00087 0.00000 -0.00314 -0.00313 2.09126 A29 2.09440 0.00271 0.00000 0.00508 0.00508 2.09947 A30 2.09440 0.00082 0.00000 0.00245 0.00245 2.09685 A31 2.09439 -0.00353 0.00000 -0.00753 -0.00753 2.08687 A32 2.09439 0.07067 0.00000 0.13151 0.13151 2.22591 A33 2.09440 -0.03636 0.00000 -0.06810 -0.06810 2.02629 A34 2.09440 -0.03431 0.00000 -0.06341 -0.06341 2.03098 A35 2.09439 -0.03615 0.00000 -0.06150 -0.06150 2.03290 A36 2.09440 0.03583 0.00000 0.06095 0.06095 2.15535 A37 2.09440 0.00032 0.00000 0.00054 0.00054 2.09494 A38 1.91063 -0.00698 0.00000 -0.01619 -0.01616 1.89447 A39 1.91063 0.00395 0.00000 0.00914 0.00913 1.91976 A40 1.91063 0.00395 0.00000 0.00914 0.00913 1.91976 A41 1.91063 0.00130 0.00000 0.00277 0.00281 1.91344 A42 1.91063 0.00130 0.00000 0.00277 0.00281 1.91344 A43 1.91063 -0.00351 0.00000 -0.00763 -0.00767 1.90296 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00036 0.00000 -0.00135 -0.00137 -1.04857 D3 1.04720 0.00036 0.00000 0.00135 0.00137 1.04857 D4 1.04720 0.00179 0.00000 0.00568 0.00575 1.05295 D5 -3.14159 0.00144 0.00000 0.00433 0.00438 -3.13721 D6 -1.04720 0.00215 0.00000 0.00703 0.00712 -1.04008 D7 -1.04720 -0.00179 0.00000 -0.00568 -0.00575 -1.05295 D8 1.04720 -0.00215 0.00000 -0.00703 -0.00712 1.04008 D9 3.14159 -0.00144 0.00000 -0.00433 -0.00438 3.13721 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00013 0.00000 0.00082 0.00086 -1.04634 D12 1.04720 -0.00013 0.00000 -0.00082 -0.00086 1.04634 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -1.04720 -0.00027 0.00000 -0.00092 -0.00095 -1.04815 D49 1.04720 0.00027 0.00000 0.00092 0.00095 1.04815 D50 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 2.09440 -0.00027 0.00000 -0.00092 -0.00095 2.09344 D52 -2.09440 0.00027 0.00000 0.00092 0.00095 -2.09344 Item Value Threshold Converged? Maximum Force 0.081999 0.000450 NO RMS Force 0.018660 0.000300 NO Maximum Displacement 0.760185 0.001800 NO RMS Displacement 0.201583 0.001200 NO Predicted change in Energy=-4.630104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077046 -0.000000 0.010983 2 6 0 -0.183205 -0.000000 1.538164 3 1 0 0.820850 -0.000000 1.967764 4 1 0 -0.719795 0.889632 1.874017 5 1 0 -0.719795 -0.889632 1.874017 6 8 0 -1.440232 0.000000 -0.536378 7 6 0 -1.588746 0.000000 -1.976297 8 6 0 -2.886980 0.000000 -2.508614 9 6 0 -3.066029 0.000000 -3.903403 10 6 0 -1.955517 0.000000 -4.774865 11 6 0 -0.649689 -0.000000 -4.232460 12 6 0 -0.472155 -0.000000 -2.833864 13 1 0 0.532796 -0.000000 -2.420997 14 1 0 0.212419 -0.000000 -4.883396 15 7 0 -2.256791 0.000000 -6.231846 16 6 0 -1.299802 0.000000 -7.341239 17 6 0 -1.889671 0.000000 -8.748490 18 1 0 -1.071039 -0.000000 -9.467343 19 1 0 -2.506889 -0.889846 -8.894933 20 1 0 -2.506889 0.889846 -8.894933 21 8 0 -0.065385 -0.000000 -7.183337 22 1 0 -3.264456 0.000000 -6.490852 23 1 0 -4.074507 0.000000 -4.312427 24 1 0 -3.748227 0.000000 -1.844679 25 1 0 0.455683 -0.891245 -0.330697 26 1 0 0.455683 0.891245 -0.330697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530867 0.000000 3 H 2.152954 1.092100 0.000000 4 H 2.162283 1.091866 1.781522 0.000000 5 H 2.162283 1.091866 1.781522 1.779264 0.000000 6 O 1.468972 2.425663 3.373902 2.668422 2.668422 7 C 2.496901 3.785099 4.621879 4.046163 4.046163 8 C 3.774136 4.866910 5.812570 4.969466 4.969466 9 C 4.925083 6.158030 7.041196 6.298797 6.298797 10 C 5.141302 6.557089 7.291862 6.821003 6.821003 11 C 4.281907 5.789449 6.372226 6.171339 6.171339 12 C 2.872153 4.381566 4.972675 4.797595 4.797595 13 H 2.507276 4.023384 4.398204 4.561533 4.561533 14 H 4.902931 6.433736 6.878123 6.879179 6.879179 15 N 6.612428 8.041941 8.758166 8.298121 8.298121 16 C 7.453207 8.949335 9.547497 9.276249 9.276249 17 C 8.945053 10.427237 11.053733 10.723699 10.723699 18 H 9.530304 11.041261 11.590553 11.381620 11.381620 19 H 9.274228 10.725710 11.395783 11.060314 10.916226 20 H 9.274228 10.725710 11.395783 10.916226 11.060314 21 O 7.194329 8.722297 9.193914 9.124437 9.124437 22 H 7.241093 8.599954 9.393503 8.788503 8.788503 23 H 5.888257 7.026496 7.962745 7.093492 7.093492 24 H 4.113520 4.914571 5.950729 4.877657 4.877657 25 H 1.093098 2.166827 2.492105 3.068231 2.498503 26 H 1.093098 2.166827 2.492105 2.498503 3.068231 6 7 8 9 10 6 O 0.000000 7 C 1.447558 0.000000 8 C 2.445976 1.403131 0.000000 9 C 3.738994 2.428190 1.406234 0.000000 10 C 4.269694 2.822499 2.450207 1.411624 0.000000 11 C 3.779681 2.443789 2.824379 2.438643 1.413998 12 C 2.493114 1.407905 2.436631 2.805726 2.442917 13 H 2.728485 2.167648 3.420899 3.892181 3.425258 14 H 4.650573 3.419857 3.904595 3.421785 2.170651 15 N 5.753705 4.307666 3.776187 2.465058 1.487804 16 C 6.806310 5.372718 5.086590 3.865006 2.648818 17 C 8.224402 6.778876 6.319072 4.985848 3.974171 18 H 8.938593 7.508915 7.191769 5.910788 4.775108 19 H 8.473195 7.035790 6.459208 5.100964 4.250977 20 H 8.473195 7.035790 6.459208 5.100964 4.250977 21 O 6.787656 5.425301 5.460259 4.445428 3.061591 22 H 6.227644 4.815518 4.000088 2.595046 2.158225 23 H 4.604123 3.411234 2.159620 1.088268 2.168863 24 H 2.653016 2.163489 1.087454 2.168811 3.435084 25 H 2.105022 2.771643 4.087914 5.095194 5.134085 26 H 2.105022 2.771643 4.087914 5.095194 5.134085 11 12 13 14 15 11 C 0.000000 12 C 1.409819 0.000000 13 H 2.163254 1.086455 0.000000 14 H 1.080253 2.160838 2.483153 0.000000 15 N 2.565214 3.838125 4.722750 2.813417 0.000000 16 C 3.176028 4.582732 5.250447 2.885794 1.465122 17 C 4.683170 6.082117 6.775361 4.399742 2.543280 18 H 5.251813 6.660458 7.226568 4.760235 3.445933 19 H 5.097026 6.455116 7.207174 4.927362 2.818938 20 H 5.097026 6.455116 7.207174 4.927362 2.818938 21 O 3.008169 4.368452 4.799760 2.316657 2.389058 22 H 3.455045 4.601142 5.566223 3.830479 1.040419 23 H 3.425752 3.893981 4.980437 4.324782 2.643531 24 H 3.911834 3.422154 4.319642 4.992046 4.633748 25 H 4.152098 2.814435 2.273679 4.645488 6.555562 26 H 4.152098 2.814435 2.273679 4.645488 6.555562 16 17 18 19 20 16 C 0.000000 17 C 1.525877 0.000000 18 H 2.138376 1.089454 0.000000 19 H 2.159363 1.092808 1.783576 0.000000 20 H 2.159363 1.092808 1.783576 1.779693 0.000000 21 O 1.244476 2.403690 2.495602 3.111645 3.111645 22 H 2.140799 2.643286 3.697374 2.673077 2.673077 23 H 4.107638 4.944913 5.966069 4.924288 4.924288 24 H 6.017222 7.149604 8.079131 7.213795 7.213795 25 H 7.281740 8.783748 9.306100 9.062173 9.235543 26 H 7.281740 8.783748 9.306100 9.235543 9.062173 21 22 23 24 25 21 O 0.000000 22 H 3.273162 0.000000 23 H 4.931043 2.324160 0.000000 24 H 6.485723 4.671291 2.489225 0.000000 25 H 6.929971 7.251293 6.096811 4.556239 0.000000 26 H 6.929971 7.251293 6.096811 4.556239 1.782490 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.725269 1.247505 0.000000 2 6 0 -4.877063 2.255931 0.000000 3 1 0 -5.826554 1.716347 0.000000 4 1 0 -4.819866 2.886371 0.889632 5 1 0 -4.819866 2.886371 -0.889632 6 8 0 -2.464749 2.001805 0.000000 7 6 0 -1.228369 1.248953 0.000000 8 6 0 -0.019120 1.960635 0.000000 9 6 0 1.199799 1.259400 0.000000 10 6 0 1.221874 -0.152052 0.000000 11 6 0 -0.000000 -0.863679 0.000000 12 6 0 -1.221034 -0.158934 0.000000 13 1 0 -2.157742 -0.709354 0.000000 14 1 0 -0.003241 -1.943927 0.000000 15 7 0 2.564256 -0.793590 0.000000 16 6 0 2.868661 -2.226740 0.000000 17 6 0 4.346036 -2.608400 0.000000 18 1 0 4.423176 -3.695119 0.000000 19 1 0 4.836039 -2.205535 -0.889846 20 1 0 4.836039 -2.205535 0.889846 21 8 0 1.996148 -3.114118 0.000000 22 1 0 3.380095 -0.147929 0.000000 23 1 0 2.135581 1.814953 0.000000 24 1 0 -0.026751 3.048063 0.000000 25 1 0 -3.775491 0.616614 -0.891245 26 1 0 -3.775491 0.616614 0.891245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6769723 0.2933127 0.2656804 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.1047670211 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.50D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/556295/Gau-25078.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.852101 0.000000 -0.000000 -0.523377 Ang= -63.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -594.087850365 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.021304850 0.000000000 -0.001990144 2 6 -0.003650236 -0.000000000 -0.011885412 3 1 0.001384172 -0.000000000 0.001708741 4 1 -0.000521060 0.000653514 0.001964250 5 1 -0.000521060 -0.000653514 0.001964250 6 8 0.005842007 -0.000000000 -0.032401587 7 6 0.018046834 0.000000000 0.034844560 8 6 0.002953116 0.000000000 -0.005872456 9 6 0.009923426 0.000000000 0.006600837 10 6 -0.007513817 0.000000000 -0.028628897 11 6 -0.008687863 0.000000000 0.004471234 12 6 -0.012014133 -0.000000000 -0.006677063 13 1 -0.001806247 0.000000000 -0.003175017 14 1 -0.000589805 -0.000000000 -0.002346850 15 7 0.025880453 0.000000000 -0.010603411 16 6 0.013219791 -0.000000000 0.036234653 17 6 -0.004640335 0.000000000 0.012610228 18 1 0.000744033 -0.000000000 0.001227238 19 1 -0.002626937 -0.000713120 -0.002272794 20 1 -0.002626937 0.000713120 -0.002272794 21 8 -0.039836434 0.000000000 0.003253882 22 1 0.022903046 0.000000000 0.007321028 23 1 0.000370211 -0.000000000 0.000872026 24 1 0.002067573 0.000000000 -0.000198075 25 1 0.001502526 -0.001705176 -0.002374213 26 1 0.001502526 0.001705176 -0.002374213 ------------------------------------------------------------------- Cartesian Forces: Max 0.039836434 RMS 0.010916541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060298460 RMS 0.010290126 Search for a local minimum. Step number 2 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.86D-02 DEPred=-4.63D-02 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0103D-01 Trust test= 8.34D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.30462898 RMS(Int)= 0.02750640 Iteration 2 RMS(Cart)= 0.11175260 RMS(Int)= 0.00263406 Iteration 3 RMS(Cart)= 0.00596215 RMS(Int)= 0.00016396 Iteration 4 RMS(Cart)= 0.00001888 RMS(Int)= 0.00016386 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016386 ClnCor: largest displacement from symmetrization is 3.13D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89292 -0.00600 -0.03452 0.00000 -0.03452 2.85840 R2 2.77596 -0.02489 -0.11727 0.00000 -0.11727 2.65869 R3 2.06566 0.00286 0.01171 0.00000 0.01171 2.07737 R4 2.06566 0.00286 0.01171 0.00000 0.01171 2.07737 R5 2.06377 0.00194 0.00794 0.00000 0.00794 2.07171 R6 2.06333 0.00139 0.00705 0.00000 0.00705 2.07038 R7 2.06333 0.00139 0.00705 0.00000 0.00705 2.07038 R8 2.73549 -0.04677 -0.19820 0.00000 -0.19820 2.53728 R9 2.65153 -0.00994 -0.08076 0.00000 -0.08070 2.57083 R10 2.66056 -0.00907 -0.06272 0.00000 -0.06271 2.59784 R11 2.65740 -0.01448 -0.06903 0.00000 -0.06898 2.58841 R12 2.05499 -0.00176 -0.00962 0.00000 -0.00962 2.04537 R13 2.66758 -0.01046 -0.04866 0.00000 -0.04867 2.61892 R14 2.05653 -0.00067 -0.00655 0.00000 -0.00655 2.04998 R15 2.67207 -0.01627 -0.03969 0.00000 -0.03975 2.63232 R16 2.81154 -0.04719 -0.12168 0.00000 -0.12168 2.68986 R17 2.66417 -0.01260 -0.05549 0.00000 -0.05554 2.60863 R18 2.04138 0.00094 -0.03684 0.00000 -0.03684 2.00454 R19 2.05310 -0.00288 -0.01340 0.00000 -0.01340 2.03971 R20 2.76868 -0.06030 -0.20741 0.00000 -0.20741 2.56127 R21 1.96611 -0.02400 -0.11180 0.00000 -0.11180 1.85431 R22 2.88349 -0.00503 -0.05338 0.00000 -0.05338 2.83011 R23 2.35172 -0.03910 -0.11536 0.00000 -0.11536 2.23636 R24 2.05877 -0.00025 -0.00207 0.00000 -0.00207 2.05670 R25 2.06511 0.00237 0.01061 0.00000 0.01061 2.07572 R26 2.06511 0.00237 0.01061 0.00000 0.01061 2.07572 A1 1.88322 -0.00582 -0.05483 0.00000 -0.05447 1.82875 A2 1.92370 0.00261 0.02613 0.00000 0.02568 1.94938 A3 1.92370 0.00261 0.02613 0.00000 0.02568 1.94938 A4 1.91324 0.00115 0.00521 0.00000 0.00570 1.91894 A5 1.91324 0.00115 0.00521 0.00000 0.00570 1.91894 A6 1.90663 -0.00171 -0.00801 0.00000 -0.00886 1.89777 A7 1.90569 0.00076 -0.00989 0.00000 -0.00981 1.89587 A8 1.91871 0.00180 0.01615 0.00000 0.01604 1.93475 A9 1.91871 0.00180 0.01615 0.00000 0.01604 1.93475 A10 1.90797 -0.00135 -0.00532 0.00000 -0.00525 1.90272 A11 1.90797 -0.00135 -0.00532 0.00000 -0.00525 1.90272 A12 1.90470 -0.00170 -0.01186 0.00000 -0.01213 1.89258 A13 2.05540 -0.00434 -0.07799 0.00000 -0.07799 1.97740 A14 2.06270 -0.01288 -0.06340 0.00000 -0.06343 1.99927 A15 2.12296 0.01294 0.05712 0.00000 0.05709 2.18005 A16 2.09753 -0.00007 0.00627 0.00000 0.00634 2.10387 A17 2.08759 -0.00072 -0.01360 0.00000 -0.01349 2.07410 A18 2.09572 -0.00077 0.00266 0.00000 0.00260 2.09833 A19 2.09987 0.00150 0.01095 0.00000 0.01089 2.11076 A20 2.10849 -0.00103 0.02819 0.00000 0.02824 2.13673 A21 2.08378 -0.00017 -0.02123 0.00000 -0.02125 2.06253 A22 2.09092 0.00120 -0.00696 0.00000 -0.00698 2.08393 A23 2.08254 0.00333 -0.02371 0.00000 -0.02378 2.05876 A24 2.03226 0.00433 -0.12428 0.00000 -0.12425 1.90801 A25 2.16839 -0.00766 0.14799 0.00000 0.14802 2.31641 A26 2.09075 -0.00154 -0.00730 0.00000 -0.00741 2.08333 A27 2.10118 -0.00151 0.01357 0.00000 0.01362 2.11480 A28 2.09126 0.00304 -0.00627 0.00000 -0.00621 2.08505 A29 2.09947 0.00003 0.01015 0.00000 0.01010 2.10958 A30 2.09685 0.00230 0.00490 0.00000 0.00492 2.10177 A31 2.08687 -0.00232 -0.01505 0.00000 -0.01503 2.07184 A32 2.22591 -0.00228 0.26303 0.00000 0.26303 2.48894 A33 2.02629 -0.00023 -0.13621 0.00000 -0.13621 1.89009 A34 2.03098 0.00250 -0.12682 0.00000 -0.12682 1.90416 A35 2.03290 -0.01213 -0.12299 0.00000 -0.12299 1.90990 A36 2.15535 -0.00367 0.12191 0.00000 0.12191 2.27725 A37 2.09494 0.01580 0.00109 0.00000 0.00109 2.09603 A38 1.89447 -0.00314 -0.03232 0.00000 -0.03213 1.86234 A39 1.91976 0.00336 0.01826 0.00000 0.01821 1.93797 A40 1.91976 0.00336 0.01826 0.00000 0.01821 1.93797 A41 1.91344 -0.00023 0.00561 0.00000 0.00580 1.91924 A42 1.91344 -0.00023 0.00561 0.00000 0.00580 1.91924 A43 1.90296 -0.00310 -0.01535 0.00000 -0.01561 1.88734 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04857 -0.00009 -0.00274 0.00000 -0.00283 -1.05139 D3 1.04857 0.00009 0.00274 0.00000 0.00283 1.05139 D4 1.05295 0.00062 0.01150 0.00000 0.01188 1.06482 D5 -3.13721 0.00054 0.00876 0.00000 0.00905 -3.12816 D6 -1.04008 0.00071 0.01423 0.00000 0.01471 -1.02538 D7 -1.05295 -0.00062 -0.01150 0.00000 -0.01188 -1.06482 D8 1.04008 -0.00071 -0.01423 0.00000 -0.01471 1.02538 D9 3.13721 -0.00054 -0.00876 0.00000 -0.00905 3.12816 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04634 0.00034 0.00171 0.00000 0.00192 -1.04443 D12 1.04634 -0.00034 -0.00171 0.00000 -0.00192 1.04443 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D38 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -1.04815 -0.00020 -0.00191 0.00000 -0.00209 -1.05024 D49 1.04815 0.00020 0.00191 0.00000 0.00209 1.05024 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09344 -0.00020 -0.00191 0.00000 -0.00209 2.09135 D52 -2.09344 0.00020 0.00191 0.00000 0.00209 -2.09135 Item Value Threshold Converged? Maximum Force 0.060298 0.000450 NO RMS Force 0.010290 0.000300 NO Maximum Displacement 1.521050 0.001800 NO RMS Displacement 0.395247 0.001200 NO Predicted change in Energy=-3.156899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234147 -0.000000 -0.059410 2 6 0 -0.550466 -0.000000 1.419744 3 1 0 0.392224 -0.000000 1.979397 4 1 0 -1.128980 0.888804 1.694846 5 1 0 -1.128980 -0.888804 1.694846 6 8 0 -1.489378 0.000000 -0.694871 7 6 0 -1.406148 0.000000 -2.034961 8 6 0 -2.606174 0.000000 -2.675813 9 6 0 -2.623711 0.000000 -4.045431 10 6 0 -1.463520 0.000000 -4.803452 11 6 0 -0.243826 -0.000000 -4.130630 12 6 0 -0.232173 -0.000000 -2.750250 13 1 0 0.718862 -0.000000 -2.239797 14 1 0 0.675298 -0.000000 -4.660177 15 7 0 -1.803971 0.000000 -6.185551 16 6 0 -1.262300 0.000000 -7.427969 17 6 0 -2.357851 0.000000 -8.449078 18 1 0 -1.875944 0.000000 -9.424934 19 1 0 -2.993957 -0.889415 -8.344925 20 1 0 -2.993957 0.889415 -8.344925 21 8 0 -0.130104 -0.000000 -7.772405 22 1 0 -2.782261 0.000000 -6.261786 23 1 0 -3.586463 0.000000 -4.545339 24 1 0 -3.527346 0.000000 -2.107526 25 1 0 0.334930 -0.893469 -0.353201 26 1 0 0.334930 0.893469 -0.353201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512599 0.000000 3 H 2.132856 1.096301 0.000000 4 H 2.160582 1.095597 1.784658 0.000000 5 H 2.160582 1.095597 1.784658 1.777609 0.000000 6 O 1.406917 2.313688 3.269883 2.574996 2.574996 7 C 2.297039 3.559098 4.398775 3.844250 3.844250 8 C 3.531583 4.582524 5.537271 4.698376 4.698376 9 C 4.647406 5.845210 6.737538 5.997914 5.997914 10 C 4.900744 6.289820 7.032129 6.567326 6.567326 11 C 4.071231 5.558838 6.143044 5.958996 5.958996 12 C 2.690840 4.182124 4.770685 4.620943 4.620943 13 H 2.379561 3.873427 4.231819 4.436881 4.436881 14 H 4.689792 6.202253 6.645606 6.665712 6.665712 15 N 6.324076 7.707904 8.455155 7.959035 7.959035 16 C 7.439943 8.876302 9.551753 9.166979 9.166979 17 C 8.654285 10.032960 10.784990 10.256671 10.256671 18 H 9.508340 10.925380 11.627698 11.180225 11.180225 19 H 8.778233 10.104973 10.901785 10.365192 10.211520 20 H 8.778233 10.104973 10.901785 10.211520 10.365192 21 O 7.713696 9.201755 9.765780 9.561201 9.561201 22 H 6.705397 7.999176 8.831447 8.175042 8.175042 23 H 5.600141 6.693242 7.642128 6.765286 6.765286 24 H 3.878136 4.615565 5.662682 4.582593 4.582593 25 H 1.099295 2.173833 2.498517 3.084483 2.517450 26 H 1.099295 2.173833 2.498517 2.517450 3.084483 6 7 8 9 10 6 O 0.000000 7 C 1.342673 0.000000 8 C 2.274064 1.360423 0.000000 9 C 3.537367 2.350414 1.369730 0.000000 10 C 4.108663 2.769085 2.415058 1.385871 0.000000 11 C 3.654564 2.396418 2.774379 2.381409 1.392962 12 C 2.409387 1.374720 2.375167 2.719733 2.394129 13 H 2.695018 2.134860 3.353501 3.799093 3.366767 14 H 4.517685 3.350250 3.834808 3.355796 2.143611 15 N 5.499685 4.169611 3.600248 2.291743 1.423412 16 C 6.736926 5.394926 4.938520 3.646231 2.632219 17 C 7.802691 6.484338 5.778603 4.411665 3.753720 18 H 8.738618 7.404891 6.788510 5.431225 4.639848 19 H 7.847175 6.567179 5.751545 4.406108 3.959208 20 H 7.847175 6.567179 5.751545 4.406108 3.959208 21 O 7.206880 5.877631 5.666230 4.484240 3.254639 22 H 5.715076 4.445192 3.590294 2.222019 1.966168 23 H 4.384503 3.325021 2.110946 1.084803 2.138576 24 H 2.479699 2.122438 1.082362 2.138231 3.395202 25 H 2.059885 2.580302 3.852649 4.815019 4.882361 26 H 2.059885 2.580302 3.852649 4.815019 4.882361 11 12 13 14 15 11 C 0.000000 12 C 1.380429 0.000000 13 H 2.121795 1.079366 0.000000 14 H 1.060759 2.114551 2.420772 0.000000 15 N 2.580068 3.777809 4.683338 2.910934 0.000000 16 C 3.451048 4.789803 5.553569 3.378603 1.355364 17 C 4.808129 6.082364 6.929743 4.853428 2.330309 18 H 5.540169 6.874110 7.639320 5.404789 3.240183 19 H 5.110241 6.302293 7.200602 5.275591 2.621074 20 H 5.110241 6.302293 7.200602 5.275591 2.621074 21 O 3.643550 5.023192 5.597364 3.214752 2.306499 22 H 3.314435 4.339797 5.332379 3.810494 0.981257 23 H 3.368264 3.804419 4.883784 4.263308 2.422308 24 H 3.856741 3.357269 4.248267 4.917137 4.427223 25 H 3.924565 2.620255 2.122483 4.411823 6.276104 26 H 3.924565 2.620255 2.122483 4.411823 6.276104 16 17 18 19 20 16 C 0.000000 17 C 1.497631 0.000000 18 H 2.089121 1.088361 0.000000 19 H 2.151861 1.098425 1.790930 0.000000 20 H 2.151861 1.098425 1.790930 1.778830 0.000000 21 O 1.183429 2.328250 2.403916 3.052949 3.052949 22 H 1.915794 2.228087 3.290428 2.274938 2.274938 23 H 3.702876 4.092514 5.170718 3.947022 3.947022 24 H 5.782521 6.448488 7.501439 6.323030 6.323030 25 H 7.307651 8.578612 9.379903 8.657318 8.838994 26 H 7.307651 8.578612 9.379903 8.838994 8.657318 21 22 23 24 25 21 O 0.000000 22 H 3.052197 0.000000 23 H 4.728676 1.895503 0.000000 24 H 6.605460 4.220548 2.438529 0.000000 25 H 7.487264 6.739922 5.809443 4.335103 0.000000 26 H 7.487264 6.739922 5.809443 4.335103 1.786939 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291559 3.840198 0.000000 2 6 0 0.304035 5.230603 0.000000 3 1 0 -0.513053 5.961522 0.000000 4 1 0 0.924737 5.388993 0.888804 5 1 0 0.924737 5.388993 -0.888804 6 8 0 0.817588 2.974630 0.000000 7 6 0 0.477524 1.675735 0.000000 8 6 0 1.531461 0.815521 0.000000 9 6 0 1.284580 -0.531777 0.000000 10 6 0 0.000000 -1.051865 0.000000 11 6 0 -1.067072 -0.156488 0.000000 12 6 0 -0.812342 1.200235 0.000000 13 1 0 -1.647105 1.884487 0.000000 14 1 0 -2.071055 -0.498873 0.000000 15 7 0 0.067566 -2.473673 0.000000 16 6 0 -0.703503 -3.588332 0.000000 17 6 0 0.174600 -4.801523 0.000000 18 1 0 -0.486428 -5.666145 0.000000 19 1 0 0.818852 -4.821978 -0.889415 20 1 0 0.818852 -4.821978 0.889415 21 8 0 -1.880866 -3.707994 0.000000 22 1 0 1.012799 -2.737112 0.000000 23 1 0 2.132873 -1.207940 0.000000 24 1 0 2.544924 1.195524 0.000000 25 1 0 -0.906606 3.661650 -0.893469 26 1 0 -0.906606 3.661650 0.893469 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1995839 0.2976002 0.2736896 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 753.0825589765 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 3.70D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/556295/Gau-25078.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.847521 0.000000 -0.000000 0.530761 Ang= 64.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -594.073084205 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003946864 0.000000000 0.019653287 2 6 0.009795561 -0.000000000 0.006443709 3 1 -0.002062525 -0.000000000 0.003761363 4 1 0.000966239 -0.000564307 -0.000493283 5 1 0.000966239 0.000564307 -0.000493283 6 8 0.006012506 0.000000000 0.007189719 7 6 0.000690325 -0.000000000 0.012065620 8 6 -0.027174012 0.000000000 -0.013649679 9 6 -0.016869505 -0.000000000 0.007761166 10 6 -0.002819408 -0.000000000 -0.015355207 11 6 -0.008865548 0.000000000 -0.017252100 12 6 0.017790269 -0.000000000 0.000531045 13 1 0.002546596 0.000000000 -0.002380208 14 1 0.014571785 -0.000000000 -0.011127237 15 7 0.020291872 0.000000000 0.021501559 16 6 -0.037716253 -0.000000000 0.001170135 17 6 -0.013805142 0.000000000 -0.014288736 18 1 -0.003546376 0.000000000 -0.003069895 19 1 -0.000427362 0.000960693 -0.002535272 20 1 -0.000427362 -0.000960693 -0.002535272 21 8 0.072042871 -0.000000000 -0.001472092 22 1 -0.027015081 0.000000000 -0.000483747 23 1 -0.002707214 -0.000000000 -0.000667272 24 1 -0.000905478 0.000000000 0.002287996 25 1 0.001306934 0.000499441 0.001718843 26 1 0.001306934 -0.000499441 0.001718843 ------------------------------------------------------------------- Cartesian Forces: Max 0.072042871 RMS 0.012416396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069352376 RMS 0.014426651 Search for a local minimum. Step number 3 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.01265 0.01518 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05431 0.05488 0.05541 Eigenvalues --- 0.05711 0.06993 0.07425 0.10658 0.13243 Eigenvalues --- 0.15748 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.18092 0.21971 0.22040 0.22963 Eigenvalues --- 0.23788 0.24509 0.25000 0.25000 0.25000 Eigenvalues --- 0.26123 0.28503 0.28662 0.30354 0.31320 Eigenvalues --- 0.32368 0.34663 0.34784 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35665 0.37806 Eigenvalues --- 0.38243 0.38997 0.41659 0.41790 0.41790 Eigenvalues --- 0.47995 0.78578 RFO step: Lambda=-1.54681605D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.60987. Iteration 1 RMS(Cart)= 0.21080302 RMS(Int)= 0.01657685 Iteration 2 RMS(Cart)= 0.11605512 RMS(Int)= 0.00380574 Iteration 3 RMS(Cart)= 0.00739185 RMS(Int)= 0.00004281 Iteration 4 RMS(Cart)= 0.00000721 RMS(Int)= 0.00004265 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004265 ClnCor: largest displacement from symmetrization is 7.43D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85840 0.00699 0.02105 -0.00407 0.01698 2.87538 R2 2.65869 0.02203 0.07152 -0.02219 0.04932 2.70801 R3 2.07737 -0.00019 -0.00714 0.00486 -0.00228 2.07509 R4 2.07737 -0.00019 -0.00714 0.00486 -0.00228 2.07509 R5 2.07171 0.00015 -0.00484 0.00360 -0.00125 2.07046 R6 2.07038 -0.00109 -0.00430 0.00132 -0.00298 2.06740 R7 2.07038 -0.00109 -0.00430 0.00132 -0.00298 2.06740 R8 2.53728 0.03853 0.12088 -0.04442 0.07646 2.61374 R9 2.57083 0.04349 0.04922 0.02500 0.07426 2.64509 R10 2.59784 0.02659 0.03825 0.01073 0.04902 2.64687 R11 2.58841 0.01892 0.04207 -0.00393 0.03814 2.62655 R12 2.04537 0.00197 0.00587 -0.00104 0.00483 2.05020 R13 2.61892 0.02632 0.02968 0.00773 0.03737 2.65628 R14 2.04998 0.00271 0.00399 0.00165 0.00564 2.05562 R15 2.63232 0.00264 0.02424 -0.02225 0.00195 2.63427 R16 2.68986 -0.00058 0.07421 -0.09404 -0.01983 2.67003 R17 2.60863 0.01951 0.03387 -0.00156 0.03231 2.64095 R18 2.00454 0.01818 0.02247 0.02031 0.04278 2.04732 R19 2.03971 0.00112 0.00817 -0.00392 0.00425 2.04396 R20 2.56127 0.02728 0.12649 -0.08720 0.03929 2.60056 R21 1.85431 0.02697 0.06818 -0.01278 0.05541 1.90971 R22 2.83011 0.02861 0.03255 0.02550 0.05806 2.88817 R23 2.23636 0.06935 0.07036 0.00374 0.07410 2.31045 R24 2.05670 0.00118 0.00126 0.00081 0.00207 2.05877 R25 2.07572 -0.00077 -0.00647 0.00338 -0.00309 2.07263 R26 2.07572 -0.00077 -0.00647 0.00338 -0.00309 2.07263 A1 1.82875 0.01439 0.03322 0.00866 0.04177 1.87053 A2 1.94938 -0.00460 -0.01566 0.00115 -0.01450 1.93488 A3 1.94938 -0.00460 -0.01566 0.00115 -0.01450 1.93488 A4 1.91894 -0.00333 -0.00348 -0.00102 -0.00461 1.91432 A5 1.91894 -0.00333 -0.00348 -0.00102 -0.00461 1.91432 A6 1.89777 0.00161 0.00540 -0.00837 -0.00288 1.89488 A7 1.89587 0.00656 0.00599 0.01727 0.02324 1.91911 A8 1.93475 -0.00141 -0.00978 0.00368 -0.00607 1.92868 A9 1.93475 -0.00141 -0.00978 0.00368 -0.00607 1.92868 A10 1.90272 -0.00226 0.00320 -0.00948 -0.00630 1.89643 A11 1.90272 -0.00226 0.00320 -0.00948 -0.00630 1.89643 A12 1.89258 0.00069 0.00740 -0.00625 0.00121 1.89379 A13 1.97740 0.04821 0.04757 0.05845 0.10602 2.08342 A14 1.99927 0.00412 0.03868 -0.02688 0.01176 2.01103 A15 2.18005 0.00979 -0.03482 0.04491 0.01005 2.19010 A16 2.10387 -0.01391 -0.00387 -0.01803 -0.02181 2.08206 A17 2.07410 0.00588 0.00823 0.01012 0.01839 2.09249 A18 2.09833 -0.00444 -0.00159 -0.01260 -0.01421 2.08412 A19 2.11076 -0.00143 -0.00664 0.00248 -0.00418 2.10658 A20 2.13673 -0.00394 -0.01722 -0.00831 -0.02557 2.11115 A21 2.06253 0.00130 0.01296 -0.00015 0.01283 2.07536 A22 2.08393 0.00264 0.00426 0.00846 0.01274 2.09667 A23 2.05876 0.00125 0.01450 0.00567 0.02009 2.07885 A24 1.90801 0.04397 0.07577 0.07189 0.14771 2.05571 A25 2.31641 -0.04522 -0.09027 -0.07756 -0.16779 2.14862 A26 2.08333 0.00905 0.00452 0.00750 0.01198 2.09531 A27 2.11480 -0.00690 -0.00831 -0.01635 -0.02464 2.09017 A28 2.08505 -0.00215 0.00379 0.00885 0.01266 2.09771 A29 2.10958 0.00167 -0.00616 0.00305 -0.00307 2.10650 A30 2.10177 0.00253 -0.00300 0.01459 0.01156 2.11334 A31 2.07184 -0.00420 0.00917 -0.01764 -0.00849 2.06335 A32 2.48894 -0.04337 -0.16041 -0.06719 -0.22760 2.26134 A33 1.89009 0.02019 0.08307 0.02524 0.10831 1.99839 A34 1.90416 0.02318 0.07735 0.04195 0.11929 2.02345 A35 1.90990 0.02007 0.07501 -0.00253 0.07248 1.98238 A36 2.27725 -0.03190 -0.07435 -0.05118 -0.12552 2.15173 A37 2.09603 0.01184 -0.00066 0.05371 0.05305 2.14907 A38 1.86234 0.00541 0.01960 -0.00144 0.01800 1.88034 A39 1.93797 0.00220 -0.01110 0.01805 0.00691 1.94489 A40 1.93797 0.00220 -0.01110 0.01805 0.00691 1.94489 A41 1.91924 -0.00387 -0.00354 -0.00984 -0.01352 1.90572 A42 1.91924 -0.00387 -0.00354 -0.00984 -0.01352 1.90572 A43 1.88734 -0.00216 0.00952 -0.01506 -0.00546 1.88188 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05139 0.00050 0.00172 0.00149 0.00323 -1.04816 D3 1.05139 -0.00050 -0.00172 -0.00149 -0.00323 1.04816 D4 1.06482 -0.00226 -0.00724 -0.00459 -0.01189 1.05293 D5 -3.12816 -0.00176 -0.00552 -0.00310 -0.00866 -3.13682 D6 -1.02538 -0.00277 -0.00897 -0.00607 -0.01512 -1.04050 D7 -1.06482 0.00226 0.00724 0.00459 0.01189 -1.05293 D8 1.02538 0.00277 0.00897 0.00607 0.01512 1.04050 D9 3.12816 0.00176 0.00552 0.00310 0.00866 3.13682 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04443 0.00109 -0.00117 0.00580 0.00462 -1.03981 D12 1.04443 -0.00109 0.00117 -0.00580 -0.00462 1.03981 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -1.05024 -0.00011 0.00128 -0.00259 -0.00123 -1.05147 D49 1.05024 0.00011 -0.00128 0.00259 0.00123 1.05147 D50 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 2.09135 -0.00011 0.00128 -0.00259 -0.00123 2.09012 D52 -2.09135 0.00011 -0.00128 0.00259 0.00123 -2.09012 Item Value Threshold Converged? Maximum Force 0.069352 0.000450 NO RMS Force 0.014427 0.000300 NO Maximum Displacement 1.241801 0.001800 NO RMS Displacement 0.316470 0.001200 NO Predicted change in Energy=-1.902743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101909 -0.000000 -0.017314 2 6 0 -0.333067 -0.000000 1.486609 3 1 0 0.628015 -0.000000 2.012682 4 1 0 -0.896848 0.887912 1.787677 5 1 0 -0.896848 -0.887912 1.787677 6 8 0 -1.390866 0.000000 -0.643518 7 6 0 -1.474333 0.000000 -2.024128 8 6 0 -2.774284 0.000000 -2.543116 9 6 0 -2.970780 0.000000 -3.919067 10 6 0 -1.879742 0.000000 -4.805335 11 6 0 -0.585466 -0.000000 -4.287581 12 6 0 -0.384942 -0.000000 -2.904513 13 1 0 0.631626 -0.000000 -2.535083 14 1 0 0.263123 -0.000000 -4.961111 15 7 0 -2.156690 0.000000 -6.190844 16 6 0 -1.288201 0.000000 -7.258335 17 6 0 -1.988867 0.000000 -8.616617 18 1 0 -1.218811 -0.000000 -9.387281 19 1 0 -2.622911 -0.886329 -8.740524 20 1 0 -2.622911 0.886329 -8.740524 21 8 0 -0.071922 -0.000000 -7.133802 22 1 0 -3.140583 0.000000 -6.421537 23 1 0 -3.987792 0.000000 -4.305031 24 1 0 -3.619501 0.000000 -1.862930 25 1 0 0.459548 -0.891566 -0.326629 26 1 0 0.459548 0.891566 -0.326629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521585 0.000000 3 H 2.157238 1.095643 0.000000 4 H 2.162940 1.094019 1.778826 0.000000 5 H 2.162940 1.094019 1.778826 1.775823 0.000000 6 O 1.433018 2.378314 3.336357 2.634985 2.634985 7 C 2.431224 3.691581 4.551451 3.956227 3.956227 8 C 3.677127 4.711499 5.686030 4.803012 4.803012 9 C 4.842943 6.014887 6.938082 6.136490 6.136490 10 C 5.107429 6.479257 7.264586 6.724751 6.724751 11 C 4.297558 5.779704 6.416062 6.147691 6.147691 12 C 2.901039 4.391429 5.020448 4.802820 4.802820 13 H 2.622448 4.135776 4.547767 4.670211 4.670211 14 H 4.957254 6.475225 6.983333 6.905074 6.905074 15 N 6.506504 7.891064 8.663280 8.126031 8.126031 16 C 7.337552 8.796950 9.466977 9.097905 9.097905 17 C 8.803898 10.238010 10.946692 10.499058 10.499058 18 H 9.436300 10.909906 11.548590 11.214800 11.214800 19 H 9.123344 10.517757 11.268786 10.815278 10.668754 20 H 9.123344 10.517757 11.268786 10.668754 10.815278 21 O 7.116551 8.624366 9.173227 9.003426 9.003426 22 H 7.088554 8.391717 9.237878 8.556513 8.556513 23 H 5.786588 6.848366 7.824269 6.889369 6.889369 24 H 3.972373 4.692553 5.749936 4.639844 4.639844 25 H 1.098089 2.170475 2.509113 3.078415 2.511994 26 H 1.098089 2.170475 2.509113 2.511994 3.078415 6 7 8 9 10 6 O 0.000000 7 C 1.383131 0.000000 8 C 2.349962 1.399722 0.000000 9 C 3.636668 2.414570 1.389911 0.000000 10 C 4.190432 2.810599 2.432661 1.405644 0.000000 11 C 3.732005 2.431728 2.798943 2.413613 1.393994 12 C 2.474668 1.400661 2.416519 2.777747 2.418171 13 H 2.769205 2.167058 3.405920 3.859112 3.385412 14 H 4.623558 3.412421 3.882337 3.397644 2.148520 15 N 5.599939 4.222219 3.699641 2.413238 1.412917 16 C 6.615614 5.237515 4.943858 3.739223 2.523317 17 C 7.995493 6.612537 6.124074 4.799076 3.812843 18 H 8.745456 7.367585 7.018696 5.742017 4.629369 19 H 8.238023 6.871301 6.262296 4.914574 4.101657 20 H 8.238023 6.871301 6.262296 4.914574 4.101657 21 O 6.622946 5.298634 5.327022 4.328730 2.947877 22 H 6.037136 4.702509 3.895680 2.508224 2.049836 23 H 4.488954 3.394111 2.139380 1.087787 2.166605 24 H 2.540429 2.151216 1.084917 2.156047 3.418261 25 H 2.078302 2.723287 4.020619 5.046549 5.130885 26 H 2.078302 2.723287 4.020619 5.046549 5.130885 11 12 13 14 15 11 C 0.000000 12 C 1.397528 0.000000 13 H 2.133673 1.081614 0.000000 14 H 1.083396 2.156289 2.453855 0.000000 15 N 2.468026 3.733505 4.597749 2.714358 0.000000 16 C 3.052739 4.446531 5.098514 2.771975 1.376157 17 C 4.550834 5.933018 6.622087 4.293505 2.431571 18 H 5.138878 6.536178 7.097657 4.667667 3.331190 19 H 4.976491 6.312932 7.062938 4.837224 2.739308 20 H 4.976491 6.312932 7.062938 4.837224 2.739308 21 O 2.892180 4.240857 4.652225 2.198373 2.288106 22 H 3.329022 4.467999 5.416095 3.703790 1.010577 23 H 3.402371 3.865486 4.946892 4.301247 2.628541 24 H 3.883851 3.398127 4.303937 4.967242 4.568442 25 H 4.192384 2.855440 2.387838 4.723547 6.482948 26 H 4.192384 2.855440 2.387838 4.723547 6.482948 16 17 18 19 20 16 C 0.000000 17 C 1.528353 0.000000 18 H 2.130077 1.089454 0.000000 19 H 2.182639 1.096788 1.781957 0.000000 20 H 2.182639 1.096788 1.781957 1.772659 0.000000 21 O 1.222638 2.423514 2.528542 3.142401 3.142401 22 H 2.032622 2.478876 3.533957 2.535994 2.535994 23 H 4.001225 4.752418 5.787618 4.724624 4.724624 24 H 5.877530 6.947752 7.898049 7.005717 7.005717 25 H 7.204031 8.689852 9.257818 8.960759 9.135431 26 H 7.204031 8.689852 9.257818 9.135431 8.960759 21 22 23 24 25 21 O 0.000000 22 H 3.150239 0.000000 23 H 4.830734 2.279772 0.000000 24 H 6.353536 4.583695 2.469716 0.000000 25 H 6.885852 7.134685 6.033358 4.449017 0.000000 26 H 6.885852 7.134685 6.033358 4.449017 1.783131 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.660201 1.327965 0.000000 2 6 0 -4.701751 2.437196 0.000000 3 1 0 -5.708489 2.004864 0.000000 4 1 0 -4.591191 3.066694 0.887912 5 1 0 -4.591191 3.066694 -0.887912 6 8 0 -2.372479 1.956704 0.000000 7 6 0 -1.234035 1.171212 0.000000 8 6 0 -0.023948 1.874710 0.000000 9 6 0 1.180514 1.181081 0.000000 10 6 0 1.205617 -0.224339 0.000000 11 6 0 0.000000 -0.924130 0.000000 12 6 0 -1.212549 -0.229284 0.000000 13 1 0 -2.130168 -0.801879 0.000000 14 1 0 0.007091 -2.007503 0.000000 15 7 0 2.467207 -0.860521 0.000000 16 6 0 2.772202 -2.202455 0.000000 17 6 0 4.273596 -2.488247 0.000000 18 1 0 4.405582 -3.569677 0.000000 19 1 0 4.762067 -2.065446 -0.886329 20 1 0 4.762067 -2.065446 0.886329 21 8 0 1.924264 -3.083276 0.000000 22 1 0 3.255449 -0.228114 0.000000 23 1 0 2.111424 1.743831 0.000000 24 1 0 -0.038359 2.959532 0.000000 25 1 0 -3.762835 0.695212 -0.891566 26 1 0 -3.762835 0.695212 0.891566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8836919 0.3039834 0.2764313 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 747.0893391857 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.16D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556295/Gau-25078.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999970 0.000000 -0.000000 0.007740 Ang= 0.89 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.851460 -0.000000 -0.000000 -0.524419 Ang= -63.26 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -594.105326570 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005673117 0.000000000 -0.002019264 2 6 0.001032843 -0.000000000 -0.001841464 3 1 -0.000252789 -0.000000000 0.000204674 4 1 -0.000130631 0.000117625 0.000208739 5 1 -0.000130631 -0.000117625 0.000208739 6 8 0.001615453 0.000000000 -0.008042112 7 6 0.003379660 0.000000000 0.011002723 8 6 -0.000145024 0.000000000 -0.004666818 9 6 0.000635609 -0.000000000 0.002402228 10 6 -0.002287147 0.000000000 -0.002226504 11 6 0.005041242 0.000000000 0.002706968 12 6 -0.002875433 -0.000000000 0.002315115 13 1 0.001533384 0.000000000 0.001654936 14 1 -0.001941066 -0.000000000 0.000937792 15 7 -0.004413707 -0.000000000 -0.001320104 16 6 -0.001089608 -0.000000000 0.003023133 17 6 0.001959989 -0.000000000 0.001602362 18 1 -0.000153179 0.000000000 -0.001242750 19 1 0.000416784 -0.000045497 0.000231211 20 1 0.000416784 0.000045497 0.000231211 21 8 0.001351734 -0.000000000 -0.003821886 22 1 -0.000877324 -0.000000000 -0.000260360 23 1 -0.000254687 0.000000000 -0.000897301 24 1 0.000444612 -0.000000000 0.000691179 25 1 0.001198124 -0.000003969 -0.000541224 26 1 0.001198124 0.000003969 -0.000541224 ------------------------------------------------------------------- Cartesian Forces: Max 0.011002723 RMS 0.002256816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012409380 RMS 0.001816012 Search for a local minimum. Step number 4 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.75D-02 DEPred=-1.90D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 8.4853D-01 9.4067D-01 Trust test= 9.18D-01 RLast= 3.14D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.01280 0.01512 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05186 0.05535 0.05589 Eigenvalues --- 0.05627 0.06897 0.07280 0.10825 0.13434 Eigenvalues --- 0.15078 0.15879 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16020 Eigenvalues --- 0.16051 0.16777 0.21948 0.22039 0.22968 Eigenvalues --- 0.23496 0.24407 0.24806 0.25000 0.25405 Eigenvalues --- 0.27741 0.28397 0.28911 0.30162 0.32312 Eigenvalues --- 0.33087 0.34200 0.34774 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34950 0.36144 0.37851 Eigenvalues --- 0.38318 0.40216 0.41587 0.41789 0.43803 Eigenvalues --- 0.47540 0.78349 RFO step: Lambda=-1.12987642D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00126. Iteration 1 RMS(Cart)= 0.02350013 RMS(Int)= 0.00011706 Iteration 2 RMS(Cart)= 0.00021501 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000358 ClnCor: largest displacement from symmetrization is 4.56D-09 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87538 -0.00128 -0.00002 -0.00414 -0.00416 2.87121 R2 2.70801 -0.00437 -0.00009 -0.01332 -0.01340 2.69461 R3 2.07509 0.00077 0.00001 0.00252 0.00253 2.07762 R4 2.07509 0.00077 0.00001 0.00252 0.00253 2.07762 R5 2.07046 -0.00012 0.00001 0.00004 0.00005 2.07051 R6 2.06740 0.00022 0.00001 0.00070 0.00070 2.06810 R7 2.06740 0.00022 0.00001 0.00070 0.00070 2.06810 R8 2.61374 -0.01241 -0.00015 -0.03661 -0.03676 2.57698 R9 2.64509 0.00090 -0.00001 0.00485 0.00484 2.64993 R10 2.64687 -0.00386 -0.00002 -0.00740 -0.00742 2.63944 R11 2.62655 -0.00175 -0.00004 -0.00410 -0.00413 2.62242 R12 2.05020 0.00009 -0.00001 0.00017 0.00016 2.05036 R13 2.65628 -0.00082 -0.00001 0.00022 0.00021 2.65649 R14 2.05562 0.00056 -0.00000 0.00169 0.00169 2.05731 R15 2.63427 0.00513 -0.00005 0.01037 0.01032 2.64459 R16 2.67003 0.00200 -0.00018 0.00086 0.00068 2.67071 R17 2.64095 0.00057 -0.00003 0.00193 0.00190 2.64285 R18 2.04732 -0.00210 0.00001 -0.00396 -0.00395 2.04337 R19 2.04396 0.00201 -0.00001 0.00497 0.00496 2.04892 R20 2.60056 0.00181 -0.00021 0.00235 0.00214 2.60270 R21 1.90971 0.00091 -0.00007 0.00203 0.00196 1.91167 R22 2.88817 -0.00194 0.00001 -0.00234 -0.00233 2.88584 R23 2.31045 0.00096 -0.00005 0.00223 0.00218 2.31263 R24 2.05877 0.00077 0.00000 0.00218 0.00218 2.06095 R25 2.07263 -0.00023 0.00001 -0.00029 -0.00028 2.07235 R26 2.07263 -0.00023 0.00001 -0.00029 -0.00028 2.07235 A1 1.87053 0.00018 -0.00002 0.00516 0.00512 1.87565 A2 1.93488 0.00022 0.00001 0.00074 0.00074 1.93562 A3 1.93488 0.00022 0.00001 0.00074 0.00074 1.93562 A4 1.91432 0.00008 0.00000 0.00282 0.00281 1.91713 A5 1.91432 0.00008 0.00000 0.00282 0.00281 1.91713 A6 1.89488 -0.00076 -0.00001 -0.01189 -0.01191 1.88298 A7 1.91911 0.00038 0.00002 0.00475 0.00477 1.92388 A8 1.92868 0.00012 0.00001 0.00065 0.00066 1.92934 A9 1.92868 0.00012 0.00001 0.00065 0.00066 1.92934 A10 1.89643 -0.00023 -0.00001 -0.00204 -0.00206 1.89437 A11 1.89643 -0.00023 -0.00001 -0.00204 -0.00206 1.89437 A12 1.89379 -0.00018 -0.00001 -0.00216 -0.00217 1.89162 A13 2.08342 -0.00762 0.00004 -0.01959 -0.01955 2.06387 A14 2.01103 0.00304 -0.00007 0.00990 0.00984 2.02087 A15 2.19010 -0.00355 0.00008 -0.00779 -0.00770 2.18240 A16 2.08206 0.00051 -0.00002 -0.00212 -0.00214 2.07992 A17 2.09249 0.00121 0.00001 0.00534 0.00534 2.09784 A18 2.08412 -0.00144 -0.00001 -0.00828 -0.00830 2.07582 A19 2.10658 0.00023 0.00001 0.00295 0.00296 2.10953 A20 2.11115 0.00000 0.00000 0.00008 0.00009 2.11124 A21 2.07536 0.00077 -0.00001 0.00381 0.00379 2.07915 A22 2.09667 -0.00077 0.00001 -0.00389 -0.00388 2.09279 A23 2.07885 -0.00168 -0.00000 -0.00659 -0.00659 2.07226 A24 2.05571 -0.00178 0.00003 -0.00150 -0.00147 2.05424 A25 2.14862 0.00346 -0.00002 0.00809 0.00806 2.15668 A26 2.09531 0.00041 0.00001 0.00448 0.00449 2.09980 A27 2.09017 -0.00069 -0.00001 -0.00544 -0.00546 2.08471 A28 2.09771 0.00028 0.00001 0.00096 0.00097 2.09867 A29 2.10650 -0.00046 0.00001 -0.00120 -0.00119 2.10531 A30 2.11334 -0.00083 0.00002 -0.00372 -0.00370 2.10963 A31 2.06335 0.00128 -0.00003 0.00492 0.00489 2.06824 A32 2.26134 -0.00010 0.00004 -0.00048 -0.00044 2.26090 A33 1.99839 0.00010 -0.00004 -0.00026 -0.00029 1.99810 A34 2.02345 -0.00000 -0.00001 0.00074 0.00073 2.02419 A35 1.98238 -0.00083 -0.00006 -0.00357 -0.00364 1.97875 A36 2.15173 0.00497 -0.00000 0.01604 0.01603 2.16776 A37 2.14907 -0.00413 0.00007 -0.01247 -0.01240 2.13668 A38 1.88034 0.00160 -0.00002 0.01039 0.01038 1.89072 A39 1.94489 -0.00063 0.00003 -0.00227 -0.00224 1.94264 A40 1.94489 -0.00063 0.00003 -0.00227 -0.00224 1.94264 A41 1.90572 -0.00042 -0.00001 -0.00315 -0.00316 1.90256 A42 1.90572 -0.00042 -0.00001 -0.00315 -0.00316 1.90256 A43 1.88188 0.00049 -0.00003 0.00026 0.00023 1.88212 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04816 0.00003 0.00000 0.00093 0.00093 -1.04723 D3 1.04816 -0.00003 -0.00000 -0.00093 -0.00093 1.04723 D4 1.05293 -0.00033 -0.00000 -0.00701 -0.00701 1.04592 D5 -3.13682 -0.00030 0.00000 -0.00608 -0.00608 3.14028 D6 -1.04050 -0.00036 -0.00000 -0.00793 -0.00794 -1.04844 D7 -1.05293 0.00033 0.00000 0.00701 0.00701 -1.04592 D8 1.04050 0.00036 0.00000 0.00793 0.00794 1.04844 D9 3.13682 0.00030 -0.00000 0.00608 0.00608 -3.14028 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.03981 0.00042 0.00001 0.00556 0.00558 -1.03423 D12 1.03981 -0.00042 -0.00001 -0.00556 -0.00558 1.03423 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -1.05147 0.00012 -0.00000 0.00139 0.00138 -1.05009 D49 1.05147 -0.00012 0.00000 -0.00139 -0.00138 1.05009 D50 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D51 2.09012 0.00012 -0.00000 0.00139 0.00138 2.09151 D52 -2.09012 -0.00012 0.00000 -0.00139 -0.00138 -2.09151 Item Value Threshold Converged? Maximum Force 0.012409 0.000450 NO RMS Force 0.001816 0.000300 NO Maximum Displacement 0.082834 0.001800 NO RMS Displacement 0.023597 0.001200 NO Predicted change in Energy=-5.673791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119121 -0.000000 -0.046113 2 6 0 -0.315015 -0.000000 1.460587 3 1 0 0.655634 -0.000000 1.968848 4 1 0 -0.872620 0.887517 1.775354 5 1 0 -0.872620 -0.887517 1.775354 6 8 0 -1.412766 0.000000 -0.645903 7 6 0 -1.493081 0.000000 -2.007214 8 6 0 -2.789457 0.000000 -2.541827 9 6 0 -2.977466 0.000000 -3.916756 10 6 0 -1.881169 0.000000 -4.796685 11 6 0 -0.588394 -0.000000 -4.260766 12 6 0 -0.398752 -0.000000 -2.875148 13 1 0 0.615438 -0.000000 -2.491753 14 1 0 0.263237 -0.000000 -4.927054 15 7 0 -2.152105 0.000000 -6.183749 16 6 0 -1.277757 0.000000 -7.247909 17 6 0 -1.976241 0.000000 -8.605927 18 1 0 -1.212488 0.000000 -9.384456 19 1 0 -2.610490 -0.886283 -8.727772 20 1 0 -2.610490 0.886283 -8.727772 21 8 0 -0.059012 -0.000000 -7.136910 22 1 0 -3.136055 0.000000 -6.418708 23 1 0 -3.991501 0.000000 -4.312935 24 1 0 -3.636774 0.000000 -1.864119 25 1 0 0.441827 -0.888817 -0.368736 26 1 0 0.441827 0.888817 -0.368736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519381 0.000000 3 H 2.158776 1.095669 0.000000 4 H 2.161756 1.094390 1.777833 0.000000 5 H 2.161756 1.094390 1.777833 1.775035 0.000000 6 O 1.425926 2.375365 3.333947 2.634754 2.634754 7 C 2.394511 3.662442 4.519518 3.934524 3.934524 8 C 3.655035 4.705548 5.675812 4.806246 4.806246 9 C 4.811654 6.000372 6.916629 6.133366 6.133366 10 C 5.066828 6.450293 7.225497 6.707947 6.707947 11 C 4.240698 5.727881 6.352614 6.107636 6.107636 12 C 2.842822 4.336544 4.957422 4.758089 4.758089 13 H 2.553573 4.060386 4.460782 4.605454 4.605454 14 H 4.895895 6.413762 6.907058 6.855665 6.855665 15 N 6.465571 7.861983 8.622543 8.110000 8.110000 16 C 7.294403 8.761551 9.417357 9.075853 9.075853 17 C 8.758956 10.202665 10.897368 10.477436 10.477436 18 H 9.402133 10.882114 11.505972 11.200203 11.200203 19 H 9.075440 10.481286 11.219213 10.792692 10.645931 20 H 9.075440 10.481286 11.219213 10.645931 10.792692 21 O 7.091052 8.601308 9.133759 8.993225 8.993225 22 H 7.050664 8.369083 9.204782 8.547133 8.547133 23 H 5.762040 6.844714 7.813877 6.897998 6.897998 24 H 3.959676 4.699761 5.754686 4.655535 4.655535 25 H 1.099429 2.170076 2.509982 3.079003 2.514935 26 H 1.099429 2.170076 2.509982 2.514935 3.079003 6 7 8 9 10 6 O 0.000000 7 C 1.363678 0.000000 8 C 2.343033 1.402285 0.000000 9 C 3.625847 2.418626 1.387724 0.000000 10 C 4.177127 2.816338 2.430920 1.405754 0.000000 11 C 3.707671 2.428365 2.792746 2.413712 1.399455 12 C 2.449032 1.396734 2.413829 2.781135 2.426903 13 H 2.742403 2.163476 3.405263 3.865178 3.397905 14 H 4.597526 3.407363 3.874049 3.394534 2.148365 15 N 5.586982 4.228210 3.697272 2.412567 1.413278 16 C 6.603386 5.245117 4.942919 3.739732 2.524402 17 C 7.979942 6.616378 6.118384 4.794870 3.810428 18 H 8.740847 7.382576 7.021994 5.745510 4.636246 19 H 8.218068 6.870226 6.251675 4.905715 4.095223 20 H 8.218068 6.870226 6.251675 4.905715 4.095223 21 O 6.630673 5.326381 5.345103 4.345891 2.965959 22 H 6.024533 4.707510 3.892343 2.506973 2.050780 23 H 4.482968 3.399773 2.140499 1.088680 2.165068 24 H 2.535797 2.148465 1.085004 2.155923 3.417907 25 H 2.075170 2.686721 3.994185 5.006995 5.078684 26 H 2.075170 2.686721 3.994185 5.006995 5.078684 11 12 13 14 15 11 C 0.000000 12 C 1.398535 0.000000 13 H 2.139771 1.084239 0.000000 14 H 1.081303 2.156049 2.460638 0.000000 15 N 2.478519 3.744474 4.614123 2.722712 0.000000 16 C 3.065656 4.460234 5.119103 2.785862 1.377287 17 C 4.561418 5.943929 6.640777 4.306897 2.428553 18 H 5.161559 6.559973 7.130966 4.695337 3.335776 19 H 4.982821 6.319057 7.076725 4.846571 2.732703 20 H 4.982821 6.319057 7.076725 4.846571 2.732703 21 O 2.924457 4.275282 4.693865 2.233228 2.299903 22 H 3.338756 4.477683 5.430901 3.712172 1.011614 23 H 3.403507 3.869764 4.953847 4.298830 2.623609 24 H 3.877697 3.392192 4.298283 4.958998 4.567652 25 H 4.123014 2.789027 2.308102 4.647597 6.429063 26 H 4.123014 2.789027 2.308102 4.647597 6.429063 16 17 18 19 20 16 C 0.000000 17 C 1.527119 0.000000 18 H 2.137543 1.090608 0.000000 19 H 2.179832 1.096638 1.780769 0.000000 20 H 2.179832 1.096638 1.780769 1.772565 0.000000 21 O 1.223790 2.415321 2.526256 3.134705 3.134705 22 H 2.034907 2.475701 3.534936 2.528536 2.528536 23 H 3.997309 4.742473 5.783013 4.709934 4.709934 24 H 5.877938 6.943294 7.901432 6.996319 6.996319 25 H 7.146326 8.630663 9.209232 8.898883 9.074199 26 H 7.146326 8.630663 9.209232 9.074199 8.898883 21 22 23 24 25 21 O 0.000000 22 H 3.159749 0.000000 23 H 4.841416 2.272898 0.000000 24 H 6.372025 4.582030 2.474374 0.000000 25 H 6.844634 7.084729 6.000091 4.434090 0.000000 26 H 6.844634 7.084729 6.000091 4.434090 1.777634 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.652238 1.246267 0.000000 2 6 0 -4.739545 2.307531 0.000000 3 1 0 -5.728773 1.836450 0.000000 4 1 0 -4.656486 2.942435 0.887517 5 1 0 -4.656486 2.942435 -0.887517 6 8 0 -2.395890 1.920697 0.000000 7 6 0 -1.259020 1.167608 0.000000 8 6 0 -0.053154 1.883355 0.000000 9 6 0 1.159266 1.208214 0.000000 10 6 0 1.204746 -0.196804 0.000000 11 6 0 0.000000 -0.908885 -0.000000 12 6 0 -1.221948 -0.228633 -0.000000 13 1 0 -2.137462 -0.809503 -0.000000 14 1 0 0.021525 -1.989974 -0.000000 15 7 0 2.476660 -0.812912 -0.000000 16 6 0 2.802728 -2.151046 -0.000000 17 6 0 4.308107 -2.407802 -0.000000 18 1 0 4.472154 -3.486002 -0.000000 19 1 0 4.786344 -1.973743 -0.886283 20 1 0 4.786344 -1.973743 0.886283 21 8 0 1.982239 -3.059043 -0.000000 22 1 0 3.255311 -0.167106 0.000000 23 1 0 2.084909 1.781284 0.000000 24 1 0 -0.086402 2.967849 0.000000 25 1 0 -3.731020 0.603972 -0.888817 26 1 0 -3.731020 0.603972 0.888817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8607431 0.3058031 0.2777171 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 748.1969133339 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.17D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/556295/Gau-25078.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999954 0.000000 -0.000000 -0.009580 Ang= -1.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -594.105798936 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000609050 -0.000000000 0.001180389 2 6 0.000359270 -0.000000000 -0.000151820 3 1 -0.000156469 0.000000000 -0.000168927 4 1 -0.000055748 0.000035046 0.000108979 5 1 -0.000055748 -0.000035046 0.000108979 6 8 0.000926073 -0.000000000 0.002498693 7 6 -0.001751557 -0.000000000 -0.001036864 8 6 0.000320413 0.000000000 -0.001901398 9 6 0.000222445 0.000000000 0.000638987 10 6 0.001278456 -0.000000000 0.001153600 11 6 0.000638108 0.000000000 0.000119710 12 6 0.000246445 0.000000000 -0.001738234 13 1 -0.000243765 0.000000000 -0.000385490 14 1 -0.000333001 -0.000000000 -0.000150898 15 7 -0.001411484 0.000000000 -0.000804236 16 6 0.000431138 -0.000000000 -0.000229241 17 6 0.000698319 0.000000000 0.000434685 18 1 -0.000092252 0.000000000 0.000087916 19 1 0.000052933 -0.000075914 0.000076535 20 1 0.000052933 0.000075914 0.000076535 21 8 -0.001203665 -0.000000000 0.000205309 22 1 0.000235008 0.000000000 -0.000231330 23 1 0.000044826 -0.000000000 -0.000224784 24 1 -0.000001685 0.000000000 0.000344188 25 1 0.000204029 -0.000014971 -0.000005640 26 1 0.000204029 0.000014971 -0.000005640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498693 RMS 0.000616920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003607432 RMS 0.000549687 Search for a local minimum. Step number 5 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -4.72D-04 DEPred=-5.67D-04 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 1.4270D+00 1.8659D-01 Trust test= 8.33D-01 RLast= 6.22D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.01277 0.01511 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05123 0.05529 0.05554 Eigenvalues --- 0.05555 0.06915 0.07221 0.10846 0.13469 Eigenvalues --- 0.14339 0.15631 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16028 Eigenvalues --- 0.16117 0.16635 0.21868 0.21994 0.22464 Eigenvalues --- 0.23085 0.24548 0.24987 0.25169 0.25251 Eigenvalues --- 0.27715 0.28508 0.29493 0.30812 0.32288 Eigenvalues --- 0.33341 0.34668 0.34784 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34921 0.34986 0.36969 0.37825 Eigenvalues --- 0.38324 0.40905 0.41437 0.41852 0.45807 Eigenvalues --- 0.52284 0.78598 RFO step: Lambda=-6.36185155D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.14981. Iteration 1 RMS(Cart)= 0.00690733 RMS(Int)= 0.00001364 Iteration 2 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 1.61D-09 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87121 -0.00011 0.00062 -0.00127 -0.00064 2.87057 R2 2.69461 0.00035 0.00201 -0.00190 0.00011 2.69472 R3 2.07762 0.00012 -0.00038 0.00075 0.00037 2.07799 R4 2.07762 0.00012 -0.00038 0.00075 0.00037 2.07799 R5 2.07051 -0.00022 -0.00001 -0.00061 -0.00062 2.06990 R6 2.06810 0.00009 -0.00011 0.00034 0.00023 2.06833 R7 2.06810 0.00009 -0.00011 0.00034 0.00023 2.06833 R8 2.57698 0.00361 0.00551 0.00126 0.00677 2.58375 R9 2.64993 0.00009 -0.00073 0.00086 0.00013 2.65007 R10 2.63944 0.00163 0.00111 0.00164 0.00275 2.64220 R11 2.62242 -0.00075 0.00062 -0.00238 -0.00176 2.62066 R12 2.05036 0.00022 -0.00002 0.00060 0.00057 2.05093 R13 2.65649 -0.00050 -0.00003 -0.00144 -0.00147 2.65502 R14 2.05731 0.00004 -0.00025 0.00046 0.00021 2.05751 R15 2.64459 -0.00053 -0.00155 0.00146 -0.00009 2.64450 R16 2.67071 0.00061 -0.00010 0.00246 0.00236 2.67307 R17 2.64285 -0.00048 -0.00028 -0.00050 -0.00079 2.64206 R18 2.04337 -0.00017 0.00059 -0.00143 -0.00084 2.04253 R19 2.04892 -0.00036 -0.00074 0.00035 -0.00039 2.04852 R20 2.60270 -0.00054 -0.00032 -0.00077 -0.00109 2.60161 R21 1.91167 -0.00018 -0.00029 0.00025 -0.00004 1.91163 R22 2.88584 -0.00093 0.00035 -0.00408 -0.00373 2.88210 R23 2.31263 -0.00118 -0.00033 -0.00082 -0.00114 2.31148 R24 2.06095 -0.00013 -0.00033 0.00016 -0.00016 2.06079 R25 2.07235 0.00002 0.00004 -0.00010 -0.00005 2.07229 R26 2.07235 0.00002 0.00004 -0.00010 -0.00005 2.07229 A1 1.87565 0.00026 -0.00077 0.00229 0.00152 1.87717 A2 1.93562 -0.00009 -0.00011 -0.00031 -0.00042 1.93520 A3 1.93562 -0.00009 -0.00011 -0.00031 -0.00042 1.93520 A4 1.91713 -0.00001 -0.00042 0.00130 0.00088 1.91801 A5 1.91713 -0.00001 -0.00042 0.00130 0.00088 1.91801 A6 1.88298 -0.00005 0.00178 -0.00418 -0.00239 1.88058 A7 1.92388 -0.00016 -0.00071 -0.00027 -0.00099 1.92289 A8 1.92934 0.00013 -0.00010 0.00088 0.00078 1.93012 A9 1.92934 0.00013 -0.00010 0.00088 0.00078 1.93012 A10 1.89437 0.00000 0.00031 -0.00040 -0.00009 1.89428 A11 1.89437 0.00000 0.00031 -0.00040 -0.00009 1.89428 A12 1.89162 -0.00011 0.00033 -0.00073 -0.00041 1.89121 A13 2.06387 0.00243 0.00293 0.00197 0.00490 2.06876 A14 2.02087 0.00010 -0.00147 0.00291 0.00143 2.02230 A15 2.18240 0.00098 0.00115 0.00036 0.00151 2.18391 A16 2.07992 -0.00108 0.00032 -0.00326 -0.00294 2.07698 A17 2.09784 0.00048 -0.00080 0.00269 0.00189 2.09972 A18 2.07582 -0.00051 0.00124 -0.00398 -0.00274 2.07308 A19 2.10953 0.00004 -0.00044 0.00129 0.00085 2.11038 A20 2.11124 0.00012 -0.00001 -0.00022 -0.00024 2.11101 A21 2.07915 0.00017 -0.00057 0.00241 0.00185 2.08100 A22 2.09279 -0.00029 0.00058 -0.00219 -0.00161 2.09118 A23 2.07226 0.00035 0.00099 -0.00003 0.00095 2.07321 A24 2.05424 -0.00020 0.00022 -0.00117 -0.00094 2.05330 A25 2.15668 -0.00015 -0.00121 0.00120 -0.00001 2.15668 A26 2.09980 -0.00030 -0.00067 -0.00057 -0.00124 2.09856 A27 2.08471 -0.00018 0.00082 -0.00234 -0.00153 2.08318 A28 2.09867 0.00048 -0.00014 0.00292 0.00277 2.10144 A29 2.10531 0.00043 0.00018 0.00140 0.00158 2.10689 A30 2.10963 0.00006 0.00055 -0.00060 -0.00005 2.10959 A31 2.06824 -0.00050 -0.00073 -0.00080 -0.00154 2.06670 A32 2.26090 -0.00182 0.00007 -0.00909 -0.00902 2.25187 A33 1.99810 0.00118 0.00004 0.00599 0.00603 2.00413 A34 2.02419 0.00064 -0.00011 0.00310 0.00299 2.02718 A35 1.97875 0.00076 0.00054 0.00224 0.00279 1.98153 A36 2.16776 -0.00074 -0.00240 0.00075 -0.00165 2.16612 A37 2.13668 -0.00002 0.00186 -0.00299 -0.00114 2.13554 A38 1.89072 0.00005 -0.00155 0.00257 0.00102 1.89174 A39 1.94264 -0.00013 0.00034 -0.00155 -0.00121 1.94143 A40 1.94264 -0.00013 0.00034 -0.00155 -0.00121 1.94143 A41 1.90256 0.00004 0.00047 -0.00030 0.00017 1.90273 A42 1.90256 0.00004 0.00047 -0.00030 0.00017 1.90273 A43 1.88212 0.00014 -0.00003 0.00113 0.00110 1.88321 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04723 -0.00002 -0.00014 -0.00011 -0.00025 -1.04748 D3 1.04723 0.00002 0.00014 0.00011 0.00025 1.04748 D4 1.04592 -0.00009 0.00105 -0.00283 -0.00178 1.04415 D5 3.14028 -0.00011 0.00091 -0.00294 -0.00203 3.13826 D6 -1.04844 -0.00008 0.00119 -0.00272 -0.00153 -1.04996 D7 -1.04592 0.00009 -0.00105 0.00283 0.00178 -1.04415 D8 1.04844 0.00008 -0.00119 0.00272 0.00153 1.04996 D9 -3.14028 0.00011 -0.00091 0.00294 0.00203 -3.13826 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.03423 0.00004 -0.00084 0.00177 0.00093 -1.03329 D12 1.03423 -0.00004 0.00084 -0.00177 -0.00093 1.03329 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -1.05009 -0.00000 -0.00021 0.00033 0.00013 -1.04996 D49 1.05009 0.00000 0.00021 -0.00033 -0.00013 1.04996 D50 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 2.09151 -0.00000 -0.00021 0.00033 0.00013 2.09163 D52 -2.09151 0.00000 0.00021 -0.00033 -0.00013 -2.09163 Item Value Threshold Converged? Maximum Force 0.003607 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.023229 0.001800 NO RMS Displacement 0.006906 0.001200 NO Predicted change in Energy=-4.731419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116287 -0.000000 -0.041516 2 6 0 -0.313751 -0.000000 1.464634 3 1 0 0.656567 -0.000000 1.972825 4 1 0 -0.871490 0.887487 1.779681 5 1 0 -0.871490 -0.887487 1.779681 6 8 0 -1.408425 0.000000 -0.644681 7 6 0 -1.492096 0.000000 -2.009379 8 6 0 -2.789004 0.000000 -2.542885 9 6 0 -2.980682 0.000000 -3.916369 10 6 0 -1.887214 0.000000 -4.798573 11 6 0 -0.592628 -0.000000 -4.267169 12 6 0 -0.399950 -0.000000 -2.882391 13 1 0 0.615483 -0.000000 -2.502894 14 1 0 0.255312 -0.000000 -4.937435 15 7 0 -2.163203 0.000000 -6.185913 16 6 0 -1.283324 -0.000000 -7.244756 17 6 0 -1.969568 0.000000 -8.606788 18 1 0 -1.200196 -0.000000 -9.379643 19 1 0 -2.602518 -0.886614 -8.732649 20 1 0 -2.602518 0.886614 -8.732649 21 8 0 -0.066012 -0.000000 -7.125040 22 1 0 -3.146526 0.000000 -6.423389 23 1 0 -3.995182 0.000000 -4.311658 24 1 0 -3.634105 0.000000 -1.861932 25 1 0 0.446696 -0.888199 -0.362957 26 1 0 0.446696 0.888199 -0.362957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519039 0.000000 3 H 2.157516 1.095342 0.000000 4 H 2.162111 1.094513 1.777609 0.000000 5 H 2.162111 1.094513 1.777609 1.774973 0.000000 6 O 1.425983 2.376452 3.333996 2.636942 2.636942 7 C 2.401111 3.668414 4.524897 3.940781 3.940781 8 C 3.660637 4.710318 5.680105 4.811348 4.811348 9 C 4.818635 6.005641 6.921863 6.138511 6.138511 10 C 5.075999 6.457829 7.233440 6.715114 6.715114 11 C 4.252416 5.738583 6.363805 6.117989 6.117989 12 C 2.855001 4.347880 4.968838 4.769161 4.769161 13 H 2.567853 4.074893 4.475907 4.619434 4.619434 14 H 4.910000 6.427310 6.921899 6.868548 6.868548 15 N 6.476378 7.870917 8.632271 8.118303 8.118303 16 C 7.297166 8.763193 9.419499 9.077318 9.077318 17 C 8.763477 10.206629 10.900678 10.481991 10.481991 18 H 9.400823 10.880447 11.503308 11.199384 11.199384 19 H 9.083128 10.488523 11.225635 10.800600 10.653898 20 H 9.083128 10.488523 11.225635 10.653898 10.800600 21 O 7.083702 8.593246 9.126514 8.985014 8.985014 22 H 7.064747 8.381260 9.217371 8.558842 8.558842 23 H 5.768876 6.849707 7.818791 6.902861 6.902861 24 H 3.960928 4.700084 5.754583 4.656288 4.656288 25 H 1.099624 2.169624 2.507752 3.079216 2.515653 26 H 1.099624 2.169624 2.507752 2.515653 3.079216 6 7 8 9 10 6 O 0.000000 7 C 1.367260 0.000000 8 C 2.347164 1.402355 0.000000 9 C 3.629867 2.419195 1.386794 0.000000 10 C 4.181394 2.817042 2.429270 1.404975 0.000000 11 C 3.713212 2.430363 2.792351 2.413683 1.399409 12 C 2.454458 1.398190 2.413057 2.780160 2.425636 13 H 2.747572 2.164589 3.404722 3.863977 3.396121 14 H 4.603884 3.409831 3.873207 3.393263 2.147022 15 N 5.592400 4.230109 3.696387 2.412281 1.414525 16 C 6.601260 5.239538 4.937070 3.736199 2.519622 17 C 7.981856 6.614665 6.119019 4.798164 3.809105 18 H 8.737443 7.376043 7.018944 5.746085 4.632300 19 H 8.223573 6.871789 6.255720 4.911786 4.095692 20 H 8.223573 6.871789 6.255720 4.911786 4.095692 21 O 6.617939 5.310716 5.330181 4.334844 2.954526 22 H 6.034439 4.713876 3.896939 2.512499 2.055698 23 H 4.487542 3.400872 2.140893 1.088789 2.163472 24 H 2.536800 2.147077 1.085307 2.155846 3.416941 25 H 2.075992 2.694164 4.001343 5.016230 5.090258 26 H 2.075992 2.694164 4.001343 5.016230 5.090258 11 12 13 14 15 11 C 0.000000 12 C 1.398118 0.000000 13 H 2.138270 1.084030 0.000000 14 H 1.080860 2.156982 2.461039 0.000000 15 N 2.479573 3.744638 4.613645 2.721748 0.000000 16 C 3.056646 4.450907 5.107908 2.773289 1.376712 17 C 4.552829 5.935690 6.628726 4.291182 2.428607 18 H 5.148449 6.546349 7.112410 4.674582 3.335760 19 H 4.976570 6.313708 7.067634 4.832900 2.732205 20 H 4.976570 6.313708 7.067634 4.832900 2.732205 21 O 2.905985 4.255771 4.672116 2.211078 2.297862 22 H 3.342406 4.481333 5.433506 3.712218 1.011592 23 H 3.402845 3.868914 4.952762 4.296312 2.620873 24 H 3.877596 3.391326 4.297654 4.958456 4.567315 25 H 4.136661 2.802366 2.323084 4.663837 6.442615 26 H 4.136661 2.802366 2.323084 4.663837 6.442615 16 17 18 19 20 16 C 0.000000 17 C 1.525143 0.000000 18 H 2.136505 1.090522 0.000000 19 H 2.177196 1.096609 1.780784 0.000000 20 H 2.177196 1.096609 1.780784 1.773227 0.000000 21 O 1.223185 2.412281 2.523808 3.131190 3.131190 22 H 2.036213 2.480416 3.539441 2.532728 2.532728 23 H 3.994651 4.748816 5.787609 4.719190 4.719190 24 H 5.873752 6.947213 7.901892 7.004071 7.004071 25 H 7.151295 8.636433 9.208789 8.907831 9.082919 26 H 7.151295 8.636433 9.208789 9.082919 8.907831 21 22 23 24 25 21 O 0.000000 22 H 3.159411 0.000000 23 H 4.832545 2.275879 0.000000 24 H 6.358584 4.587442 2.476194 0.000000 25 H 6.839410 7.101337 6.009278 4.437202 0.000000 26 H 6.839410 7.101337 6.009278 4.437202 1.776399 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.648061 1.274430 0.000000 2 6 0 -4.725527 2.345200 0.000000 3 1 0 -5.718203 1.882201 0.000000 4 1 0 -4.637576 2.979701 0.887487 5 1 0 -4.637576 2.979701 -0.887487 6 8 0 -2.384635 1.935628 -0.000000 7 6 0 -1.249044 1.174161 -0.000000 8 6 0 -0.038097 1.881414 -0.000000 9 6 0 1.170007 1.200471 -0.000000 10 6 0 1.207867 -0.203994 -0.000000 11 6 0 -0.000000 -0.910677 0.000000 12 6 0 -1.217689 -0.223677 0.000000 13 1 0 -2.135436 -0.800620 0.000000 14 1 0 0.018351 -1.991381 0.000000 15 7 0 2.478138 -0.826322 -0.000000 16 6 0 2.786000 -2.168171 0.000000 17 6 0 4.285060 -2.449025 -0.000000 18 1 0 4.432631 -3.529516 0.000000 19 1 0 4.769129 -2.022241 -0.886614 20 1 0 4.769129 -2.022241 0.886614 21 8 0 1.952276 -3.063204 0.000000 22 1 0 3.263508 -0.188739 -0.000000 23 1 0 2.099741 1.767091 -0.000000 24 1 0 -0.066667 2.966345 -0.000000 25 1 0 -3.734111 0.631881 -0.888199 26 1 0 -3.734111 0.631881 0.888199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8637966 0.3057757 0.2777229 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 748.1936230542 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.16D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/556295/Gau-25078.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.000000 0.000000 0.003783 Ang= 0.43 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -594.105840457 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000134682 -0.000000000 -0.000000154 2 6 -0.000055782 -0.000000000 -0.000066441 3 1 0.000025821 0.000000000 -0.000044354 4 1 -0.000016549 -0.000001312 0.000037597 5 1 -0.000016549 0.000001312 0.000037597 6 8 0.000112403 -0.000000000 0.000094503 7 6 -0.000311048 0.000000000 -0.000118167 8 6 0.000143298 -0.000000000 0.000148230 9 6 -0.000079026 0.000000000 0.000011054 10 6 0.000450537 -0.000000000 0.000122702 11 6 0.000111689 0.000000000 0.000232911 12 6 -0.000177046 -0.000000000 -0.000262228 13 1 -0.000030402 0.000000000 -0.000059994 14 1 -0.000040953 -0.000000000 0.000076276 15 7 -0.000262374 0.000000000 0.000094716 16 6 -0.000065877 0.000000000 -0.000372000 17 6 0.000071924 0.000000000 -0.000005271 18 1 -0.000042704 -0.000000000 0.000092916 19 1 -0.000073003 -0.000014404 -0.000066479 20 1 -0.000073003 0.000014404 -0.000066479 21 8 0.000142268 0.000000000 -0.000080724 22 1 0.000238792 0.000000000 0.000095787 23 1 0.000043832 -0.000000000 0.000025976 24 1 -0.000026231 0.000000000 0.000099289 25 1 0.000032332 -0.000071612 -0.000013631 26 1 0.000032332 0.000071612 -0.000013631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450537 RMS 0.000112355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798950 RMS 0.000147997 Search for a local minimum. Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -4.15D-05 DEPred=-4.73D-05 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 1.4270D+00 5.4822D-02 Trust test= 8.78D-01 RLast= 1.83D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.01277 0.01511 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05108 0.05461 0.05525 Eigenvalues --- 0.05558 0.06929 0.07220 0.10855 0.13477 Eigenvalues --- 0.14980 0.15893 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16062 Eigenvalues --- 0.16226 0.18297 0.21370 0.22048 0.22516 Eigenvalues --- 0.23114 0.24250 0.24762 0.25013 0.25353 Eigenvalues --- 0.27939 0.28536 0.29249 0.30362 0.31986 Eigenvalues --- 0.33304 0.34579 0.34753 0.34795 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34905 0.35001 0.37088 0.37859 Eigenvalues --- 0.38383 0.41226 0.41648 0.42061 0.45982 Eigenvalues --- 0.55254 0.79916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.07660270D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92143 0.07857 Iteration 1 RMS(Cart)= 0.00626982 RMS(Int)= 0.00000775 Iteration 2 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 7.28D-11 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87057 -0.00003 0.00005 -0.00021 -0.00016 2.87041 R2 2.69472 -0.00015 -0.00001 -0.00048 -0.00049 2.69423 R3 2.07799 0.00008 -0.00003 0.00029 0.00026 2.07825 R4 2.07799 0.00008 -0.00003 0.00029 0.00026 2.07825 R5 2.06990 0.00000 0.00005 -0.00007 -0.00002 2.06988 R6 2.06833 0.00002 -0.00002 0.00011 0.00009 2.06842 R7 2.06833 0.00002 -0.00002 0.00011 0.00009 2.06842 R8 2.58375 0.00003 -0.00053 0.00145 0.00092 2.58467 R9 2.65007 -0.00038 -0.00001 -0.00089 -0.00090 2.64917 R10 2.64220 0.00011 -0.00022 0.00069 0.00047 2.64267 R11 2.62066 -0.00001 0.00014 -0.00047 -0.00034 2.62033 R12 2.05093 0.00008 -0.00005 0.00028 0.00024 2.05117 R13 2.65502 0.00021 0.00012 0.00022 0.00033 2.65535 R14 2.05751 -0.00005 -0.00002 -0.00012 -0.00013 2.05738 R15 2.64450 -0.00009 0.00001 -0.00045 -0.00044 2.64406 R16 2.67307 0.00031 -0.00019 0.00110 0.00092 2.67398 R17 2.64206 -0.00021 0.00006 -0.00070 -0.00064 2.64142 R18 2.04253 -0.00008 0.00007 -0.00039 -0.00032 2.04221 R19 2.04852 -0.00005 0.00003 -0.00032 -0.00029 2.04823 R20 2.60161 0.00036 0.00009 0.00052 0.00060 2.60221 R21 1.91163 -0.00025 0.00000 -0.00090 -0.00090 1.91073 R22 2.88210 0.00009 0.00029 -0.00023 0.00006 2.88216 R23 2.31148 0.00013 0.00009 -0.00034 -0.00025 2.31123 R24 2.06079 -0.00010 0.00001 -0.00029 -0.00028 2.06051 R25 2.07229 0.00006 0.00000 0.00019 0.00020 2.07249 R26 2.07229 0.00006 0.00000 0.00019 0.00020 2.07249 A1 1.87717 -0.00002 -0.00012 0.00013 0.00001 1.87718 A2 1.93520 -0.00000 0.00003 -0.00012 -0.00009 1.93511 A3 1.93520 -0.00000 0.00003 -0.00012 -0.00009 1.93511 A4 1.91801 0.00001 -0.00007 0.00021 0.00014 1.91815 A5 1.91801 0.00001 -0.00007 0.00021 0.00014 1.91815 A6 1.88058 0.00001 0.00019 -0.00029 -0.00010 1.88048 A7 1.92289 -0.00009 0.00008 -0.00067 -0.00060 1.92230 A8 1.93012 0.00006 -0.00006 0.00050 0.00043 1.93055 A9 1.93012 0.00006 -0.00006 0.00050 0.00043 1.93055 A10 1.89428 0.00001 0.00001 -0.00003 -0.00002 1.89425 A11 1.89428 0.00001 0.00001 -0.00003 -0.00002 1.89425 A12 1.89121 -0.00005 0.00003 -0.00027 -0.00023 1.89097 A13 2.06876 0.00004 -0.00038 0.00172 0.00134 2.07010 A14 2.02230 -0.00007 -0.00011 -0.00029 -0.00040 2.02190 A15 2.18391 0.00004 -0.00012 0.00099 0.00087 2.18478 A16 2.07698 0.00002 0.00023 -0.00070 -0.00047 2.07651 A17 2.09972 -0.00015 -0.00015 -0.00026 -0.00040 2.09932 A18 2.07308 0.00001 0.00022 -0.00051 -0.00030 2.07278 A19 2.11038 0.00014 -0.00007 0.00077 0.00070 2.11109 A20 2.11101 0.00015 0.00002 0.00080 0.00081 2.11182 A21 2.08100 -0.00008 -0.00014 -0.00025 -0.00039 2.08061 A22 2.09118 -0.00007 0.00013 -0.00055 -0.00042 2.09076 A23 2.07321 -0.00008 -0.00007 -0.00028 -0.00035 2.07286 A24 2.05330 -0.00058 0.00007 -0.00250 -0.00243 2.05087 A25 2.15668 0.00066 0.00000 0.00278 0.00278 2.15945 A26 2.09856 -0.00015 0.00010 -0.00072 -0.00062 2.09794 A27 2.08318 0.00011 0.00012 0.00029 0.00041 2.08360 A28 2.10144 0.00004 -0.00022 0.00042 0.00021 2.10165 A29 2.10689 0.00020 -0.00012 0.00116 0.00103 2.10793 A30 2.10959 -0.00005 0.00000 0.00000 0.00001 2.10960 A31 2.06670 -0.00015 0.00012 -0.00116 -0.00104 2.06566 A32 2.25187 0.00080 0.00071 0.00300 0.00370 2.25558 A33 2.00413 -0.00043 -0.00047 -0.00145 -0.00193 2.00221 A34 2.02718 -0.00036 -0.00023 -0.00154 -0.00178 2.02540 A35 1.98153 -0.00010 -0.00022 -0.00023 -0.00045 1.98108 A36 2.16612 0.00016 0.00013 0.00059 0.00072 2.16683 A37 2.13554 -0.00006 0.00009 -0.00036 -0.00027 2.13527 A38 1.89174 -0.00009 -0.00008 -0.00048 -0.00056 1.89118 A39 1.94143 0.00010 0.00010 0.00051 0.00060 1.94203 A40 1.94143 0.00010 0.00010 0.00051 0.00060 1.94203 A41 1.90273 -0.00001 -0.00001 -0.00010 -0.00012 1.90261 A42 1.90273 -0.00001 -0.00001 -0.00010 -0.00012 1.90261 A43 1.88321 -0.00009 -0.00009 -0.00034 -0.00043 1.88279 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.04748 -0.00001 0.00002 -0.00016 -0.00014 -1.04762 D3 1.04748 0.00001 -0.00002 0.00016 0.00014 1.04762 D4 1.04415 0.00000 0.00014 -0.00026 -0.00012 1.04402 D5 3.13826 -0.00000 0.00016 -0.00042 -0.00026 3.13800 D6 -1.04996 0.00001 0.00012 -0.00011 0.00001 -1.04995 D7 -1.04415 -0.00000 -0.00014 0.00026 0.00012 -1.04402 D8 1.04996 -0.00001 -0.00012 0.00011 -0.00001 1.04995 D9 -3.13826 0.00000 -0.00016 0.00042 0.00026 -3.13800 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 -1.03329 -0.00001 -0.00007 0.00005 -0.00002 -1.03332 D12 1.03329 0.00001 0.00007 -0.00005 0.00002 1.03332 D13 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D48 -1.04996 -0.00001 -0.00001 -0.00013 -0.00014 -1.05010 D49 1.04996 0.00001 0.00001 0.00013 0.00014 1.05010 D50 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 2.09163 -0.00001 -0.00001 -0.00013 -0.00014 2.09150 D52 -2.09163 0.00001 0.00001 0.00013 0.00014 -2.09150 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.025156 0.001800 NO RMS Displacement 0.006268 0.001200 NO Predicted change in Energy=-5.383246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117274 0.000000 -0.037435 2 6 0 -0.319150 0.000000 1.468043 3 1 0 0.649966 0.000000 1.978501 4 1 0 -0.877692 0.887449 1.781932 5 1 0 -0.877692 -0.887449 1.781932 6 8 0 -1.407392 -0.000000 -0.644299 7 6 0 -1.488895 -0.000000 -2.009616 8 6 0 -2.784716 -0.000000 -2.544512 9 6 0 -2.974151 -0.000000 -3.918127 10 6 0 -1.879840 -0.000000 -4.799566 11 6 0 -0.586082 0.000000 -4.266758 12 6 0 -0.395907 0.000000 -2.881977 13 1 0 0.619104 0.000000 -2.501790 14 1 0 0.262774 0.000000 -4.935590 15 7 0 -2.158177 -0.000000 -6.186931 16 6 0 -1.283751 0.000000 -7.250695 17 6 0 -1.977866 -0.000000 -8.608769 18 1 0 -1.212642 0.000000 -9.385522 19 1 0 -2.611659 -0.886560 -8.731641 20 1 0 -2.611659 0.886560 -8.731641 21 8 0 -0.065872 0.000000 -7.138352 22 1 0 -3.141875 -0.000000 -6.420804 23 1 0 -3.988101 -0.000000 -4.314631 24 1 0 -3.630534 -0.000000 -1.864251 25 1 0 0.446835 -0.888277 -0.357153 26 1 0 0.446835 0.888277 -0.357153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518954 0.000000 3 H 2.157001 1.095332 0.000000 4 H 2.162383 1.094559 1.777623 0.000000 5 H 2.162383 1.094559 1.777623 1.774898 0.000000 6 O 1.425724 2.376186 3.333437 2.637185 2.637185 7 C 2.402257 3.669117 4.525461 3.941696 3.941696 8 C 3.660694 4.709524 5.679321 4.810657 4.810657 9 C 4.818871 6.004987 6.921304 6.137865 6.137865 10 C 5.077847 6.459000 7.234785 6.716248 6.716248 11 C 4.255227 5.741011 6.366402 6.120397 6.120397 12 C 2.858156 4.350698 4.971730 4.771973 4.771973 13 H 2.572022 4.079203 4.480397 4.623660 4.623660 14 H 4.912876 6.430020 6.924924 6.871195 6.871195 15 N 6.479320 7.872779 8.634810 8.119728 8.119728 16 C 7.306968 8.771936 9.429598 9.085197 9.085197 17 C 8.770950 10.212418 10.908519 10.486401 10.486401 18 H 9.412043 10.890280 11.515655 11.207666 11.207666 19 H 9.088298 10.491671 11.230821 10.802267 10.655603 20 H 9.088298 10.491671 11.230821 10.655603 10.802267 21 O 7.101103 8.610121 9.144913 9.001004 9.001004 22 H 7.063683 8.378645 9.215551 8.555640 8.555640 23 H 5.768683 6.848395 7.817619 6.901470 6.901470 24 H 3.959830 4.697813 5.752340 4.654068 4.654068 25 H 1.099761 2.169587 2.507105 3.079490 2.515960 26 H 1.099761 2.169587 2.507105 2.515960 3.079490 6 7 8 9 10 6 O 0.000000 7 C 1.367748 0.000000 8 C 2.346876 1.401880 0.000000 9 C 3.629420 2.418347 1.386617 0.000000 10 C 4.182039 2.817208 2.429830 1.405152 0.000000 11 C 3.714400 2.431001 2.792871 2.413383 1.399176 12 C 2.455668 1.398440 2.412528 2.778660 2.424707 13 H 2.748992 2.164692 3.404088 3.862317 3.394775 14 H 4.604849 3.410230 3.873558 3.393069 2.146928 15 N 5.593250 4.230591 3.695913 2.411075 1.415010 16 C 6.607553 5.245092 4.939743 3.736771 2.522569 17 C 7.984875 6.617243 6.117697 4.795279 3.810464 18 H 8.743392 7.381077 7.019319 5.744155 4.634236 19 H 8.224436 6.872570 6.252720 4.907882 4.096677 20 H 8.224436 6.872570 6.252720 4.907882 4.096677 21 O 6.631169 5.322492 5.338116 4.339117 2.959797 22 H 6.031289 4.710725 3.892712 2.508291 2.054543 23 H 4.486802 3.399871 2.140433 1.088718 2.163313 24 H 2.535871 2.146567 1.085432 2.156211 3.417749 25 H 2.075969 2.695685 4.002061 5.017243 5.092886 26 H 2.075969 2.695685 4.002061 5.017243 5.092886 11 12 13 14 15 11 C 0.000000 12 C 1.397779 0.000000 13 H 2.137191 1.083877 0.000000 14 H 1.080691 2.156661 2.459747 0.000000 15 N 2.481642 3.745439 4.614494 2.725227 0.000000 16 C 3.064412 4.458022 5.115951 2.784143 1.377031 17 C 4.559618 5.941274 6.636222 4.302640 2.428541 18 H 5.156968 6.554628 7.123276 4.688150 3.335419 19 H 4.982382 6.317762 7.073533 4.843383 2.732615 20 H 4.982382 6.317762 7.073533 4.843383 2.732615 21 O 2.918333 4.269151 4.686886 2.227144 2.298466 22 H 3.342453 4.479245 5.431725 3.714499 1.011117 23 H 3.402355 3.867344 4.951032 4.295990 2.618039 24 H 3.878238 3.390955 4.297194 4.958929 4.566552 25 H 4.140166 2.806063 2.327699 4.667441 6.446816 26 H 4.140166 2.806063 2.327699 4.667441 6.446816 16 17 18 19 20 16 C 0.000000 17 C 1.525175 0.000000 18 H 2.136011 1.090373 0.000000 19 H 2.177735 1.096713 1.780673 0.000000 20 H 2.177735 1.096713 1.780673 1.773120 0.000000 21 O 1.223050 2.412021 2.522866 3.131388 3.131388 22 H 2.035029 2.478327 3.537159 2.531222 2.531222 23 H 3.991739 4.741378 5.780753 4.710686 4.710686 24 H 5.875472 6.944050 7.900362 6.998939 6.998939 25 H 7.162743 8.646235 9.222491 8.915517 9.090461 26 H 7.162743 8.646235 9.222491 9.090461 8.915517 21 22 23 24 25 21 O 0.000000 22 H 3.158587 0.000000 23 H 4.832937 2.269816 0.000000 24 H 6.365765 4.582681 2.476331 0.000000 25 H 6.858321 7.101813 6.009935 4.436813 0.000000 26 H 6.858321 7.101813 6.009935 4.436813 1.776554 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.657157 1.261471 0.000000 2 6 0 -4.736683 2.330041 0.000000 3 1 0 -5.728153 1.864488 0.000000 4 1 0 -4.650447 2.964910 0.887449 5 1 0 -4.650447 2.964910 -0.887449 6 8 0 -2.395266 1.925037 -0.000000 7 6 0 -1.256755 1.167062 -0.000000 8 6 0 -0.048850 1.878561 -0.000000 9 6 0 1.161344 1.201702 -0.000000 10 6 0 1.204996 -0.202771 -0.000000 11 6 0 0.000000 -0.913883 0.000000 12 6 0 -1.219548 -0.230883 0.000000 13 1 0 -2.134742 -0.811582 0.000000 14 1 0 0.021972 -1.994350 0.000000 15 7 0 2.479749 -0.816983 -0.000000 16 6 0 2.801423 -2.155916 0.000000 17 6 0 4.303434 -2.420724 0.000000 18 1 0 4.461930 -3.499516 0.000000 19 1 0 4.783521 -1.989089 -0.886560 20 1 0 4.783521 -1.989089 0.886560 21 8 0 1.977654 -3.059937 0.000000 22 1 0 3.259324 -0.173072 -0.000000 23 1 0 2.088915 1.771719 -0.000000 24 1 0 -0.081773 2.963493 -0.000000 25 1 0 -3.742097 0.618646 -0.888277 26 1 0 -3.742097 0.618646 0.888277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8713118 0.3051778 0.2772998 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 747.9430429075 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.16D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/556295/Gau-25078.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.000000 -0.000000 -0.002476 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -594.105841052 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000035030 -0.000000000 -0.000190049 2 6 -0.000030526 0.000000000 0.000024652 3 1 0.000019788 0.000000000 0.000001453 4 1 0.000006377 -0.000008324 -0.000007786 5 1 0.000006377 0.000008324 -0.000007786 6 8 -0.000055786 -0.000000000 -0.000316013 7 6 0.000128336 0.000000000 0.000140218 8 6 -0.000080940 0.000000000 0.000203505 9 6 -0.000115610 -0.000000000 -0.000096081 10 6 -0.000024354 0.000000000 -0.000189723 11 6 -0.000155004 -0.000000000 -0.000200054 12 6 0.000003110 0.000000000 0.000242164 13 1 0.000082944 -0.000000000 0.000101460 14 1 0.000139814 -0.000000000 -0.000127449 15 7 0.000180090 -0.000000000 0.000212932 16 6 -0.000107234 0.000000000 -0.000064167 17 6 -0.000065321 -0.000000000 -0.000034094 18 1 0.000012957 -0.000000000 -0.000000570 19 1 -0.000011848 0.000013621 -0.000013682 20 1 -0.000011848 -0.000013621 -0.000013682 21 8 0.000233544 -0.000000000 0.000341672 22 1 -0.000182193 -0.000000000 0.000006801 23 1 -0.000005116 0.000000000 0.000001239 24 1 -0.000004527 0.000000000 -0.000010006 25 1 0.000000970 -0.000013967 -0.000002478 26 1 0.000000970 0.000013967 -0.000002478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341672 RMS 0.000099139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726167 RMS 0.000154193 Search for a local minimum. Step number 7 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -5.95D-07 DEPred=-5.38D-06 R= 1.11D-01 Trust test= 1.11D-01 RLast= 7.11D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.01277 0.01510 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05107 0.05383 0.05519 Eigenvalues --- 0.05560 0.06921 0.07221 0.10852 0.13478 Eigenvalues --- 0.14083 0.15859 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16020 0.16097 Eigenvalues --- 0.16245 0.19689 0.21964 0.22496 0.23006 Eigenvalues --- 0.23297 0.24367 0.24984 0.25190 0.27189 Eigenvalues --- 0.28412 0.28543 0.29736 0.31676 0.32203 Eigenvalues --- 0.34440 0.34747 0.34790 0.34804 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34871 0.35024 0.37009 0.37807 0.38186 Eigenvalues --- 0.40849 0.41385 0.41899 0.45116 0.51441 Eigenvalues --- 0.55039 0.81298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-5.97803290D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57411 0.42211 0.00378 Iteration 1 RMS(Cart)= 0.00361074 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.21D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87041 0.00001 0.00007 -0.00002 0.00005 2.87045 R2 2.69423 -0.00005 0.00021 -0.00021 0.00000 2.69423 R3 2.07825 0.00001 -0.00011 0.00013 0.00001 2.07826 R4 2.07825 0.00001 -0.00011 0.00013 0.00001 2.07826 R5 2.06988 0.00002 0.00001 0.00001 0.00002 2.06989 R6 2.06842 -0.00001 -0.00004 0.00001 -0.00003 2.06839 R7 2.06842 -0.00001 -0.00004 0.00001 -0.00003 2.06839 R8 2.58467 -0.00050 -0.00042 -0.00031 -0.00073 2.58394 R9 2.64917 0.00010 0.00038 -0.00025 0.00013 2.64930 R10 2.64267 -0.00018 -0.00021 0.00004 -0.00017 2.64250 R11 2.62033 0.00015 0.00015 0.00015 0.00030 2.62062 R12 2.05117 -0.00000 -0.00010 0.00013 0.00002 2.05119 R13 2.65535 0.00009 -0.00014 0.00034 0.00020 2.65556 R14 2.05738 0.00000 0.00006 -0.00005 0.00000 2.05738 R15 2.64406 -0.00007 0.00019 -0.00020 -0.00001 2.64405 R16 2.67398 -0.00044 -0.00040 -0.00012 -0.00052 2.67347 R17 2.64142 0.00004 0.00028 -0.00020 0.00008 2.64150 R18 2.04221 0.00019 0.00014 0.00016 0.00030 2.04251 R19 2.04823 0.00011 0.00012 0.00007 0.00019 2.04842 R20 2.60221 -0.00013 -0.00025 0.00036 0.00010 2.60231 R21 1.91073 0.00018 0.00038 -0.00006 0.00033 1.91106 R22 2.88216 0.00009 -0.00001 0.00023 0.00022 2.88238 R23 2.31123 0.00026 0.00011 0.00026 0.00037 2.31160 R24 2.06051 0.00001 0.00012 -0.00012 -0.00000 2.06051 R25 2.07249 -0.00000 -0.00008 0.00007 -0.00001 2.07248 R26 2.07249 -0.00000 -0.00008 0.00007 -0.00001 2.07248 A1 1.87718 0.00001 -0.00001 0.00002 0.00001 1.87719 A2 1.93511 -0.00000 0.00004 -0.00005 -0.00001 1.93510 A3 1.93511 -0.00000 0.00004 -0.00005 -0.00001 1.93510 A4 1.91815 -0.00001 -0.00006 0.00001 -0.00005 1.91809 A5 1.91815 -0.00001 -0.00006 0.00001 -0.00005 1.91809 A6 1.88048 0.00001 0.00005 0.00007 0.00012 1.88061 A7 1.92230 -0.00001 0.00026 -0.00035 -0.00009 1.92220 A8 1.93055 -0.00000 -0.00019 0.00018 -0.00000 1.93055 A9 1.93055 -0.00000 -0.00019 0.00018 -0.00000 1.93055 A10 1.89425 0.00001 0.00001 0.00002 0.00003 1.89428 A11 1.89425 0.00001 0.00001 0.00002 0.00003 1.89428 A12 1.89097 0.00000 0.00010 -0.00006 0.00004 1.89101 A13 2.07010 -0.00051 -0.00059 -0.00057 -0.00116 2.06895 A14 2.02190 0.00016 0.00016 0.00022 0.00038 2.02228 A15 2.18478 -0.00038 -0.00038 -0.00054 -0.00092 2.18386 A16 2.07651 0.00022 0.00021 0.00032 0.00054 2.07704 A17 2.09932 -0.00012 0.00016 -0.00045 -0.00029 2.09904 A18 2.07278 0.00007 0.00014 0.00003 0.00017 2.07295 A19 2.11109 0.00005 -0.00030 0.00042 0.00012 2.11120 A20 2.11182 -0.00015 -0.00035 0.00005 -0.00030 2.11152 A21 2.08061 0.00007 0.00016 -0.00001 0.00015 2.08075 A22 2.09076 0.00008 0.00019 -0.00004 0.00015 2.09091 A23 2.07286 0.00018 0.00015 0.00027 0.00042 2.07328 A24 2.05087 0.00039 0.00104 -0.00030 0.00074 2.05161 A25 2.15945 -0.00056 -0.00118 0.00003 -0.00116 2.15830 A26 2.09794 -0.00003 0.00027 -0.00041 -0.00014 2.09779 A27 2.08360 0.00000 -0.00017 0.00020 0.00003 2.08363 A28 2.10165 0.00003 -0.00010 0.00021 0.00011 2.10176 A29 2.10793 -0.00010 -0.00045 0.00022 -0.00023 2.10770 A30 2.10960 -0.00002 -0.00000 -0.00013 -0.00013 2.10946 A31 2.06566 0.00012 0.00045 -0.00009 0.00036 2.06602 A32 2.25558 -0.00073 -0.00154 -0.00026 -0.00181 2.25377 A33 2.00221 0.00032 0.00080 -0.00006 0.00074 2.00294 A34 2.02540 0.00041 0.00075 0.00032 0.00107 2.02647 A35 1.98108 0.00020 0.00018 0.00034 0.00052 1.98160 A36 2.16683 -0.00047 -0.00030 -0.00074 -0.00104 2.16579 A37 2.13527 0.00027 0.00012 0.00040 0.00052 2.13579 A38 1.89118 -0.00002 0.00023 -0.00031 -0.00008 1.89111 A39 1.94203 0.00003 -0.00025 0.00035 0.00010 1.94213 A40 1.94203 0.00003 -0.00025 0.00035 0.00010 1.94213 A41 1.90261 -0.00000 0.00005 -0.00006 -0.00001 1.90260 A42 1.90261 -0.00000 0.00005 -0.00006 -0.00001 1.90260 A43 1.88279 -0.00003 0.00018 -0.00027 -0.00009 1.88269 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04762 -0.00000 0.00006 -0.00008 -0.00002 -1.04764 D3 1.04762 0.00000 -0.00006 0.00008 0.00002 1.04764 D4 1.04402 0.00000 0.00006 0.00001 0.00007 1.04409 D5 3.13800 0.00000 0.00012 -0.00007 0.00005 3.13804 D6 -1.04995 0.00000 -0.00000 0.00009 0.00009 -1.04986 D7 -1.04402 -0.00000 -0.00006 -0.00001 -0.00007 -1.04409 D8 1.04995 -0.00000 0.00000 -0.00009 -0.00009 1.04986 D9 -3.13800 -0.00000 -0.00012 0.00007 -0.00005 -3.13804 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.03332 -0.00000 0.00001 -0.00005 -0.00004 -1.03336 D12 1.03332 0.00000 -0.00001 0.00005 0.00004 1.03336 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -1.05010 -0.00000 0.00006 -0.00006 -0.00001 -1.05010 D49 1.05010 0.00000 -0.00006 0.00006 0.00001 1.05010 D50 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09150 -0.00000 0.00006 -0.00006 -0.00001 2.09149 D52 -2.09150 0.00000 -0.00006 0.00006 0.00001 -2.09149 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.014206 0.001800 NO RMS Displacement 0.003614 0.001200 NO Predicted change in Energy=-2.989042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117220 -0.000000 -0.040309 2 6 0 -0.315859 -0.000000 1.465625 3 1 0 0.654407 -0.000000 1.973912 4 1 0 -0.873698 0.887451 1.780710 5 1 0 -0.873698 -0.887451 1.780710 6 8 0 -1.408638 0.000000 -0.644406 7 6 0 -1.491466 0.000000 -2.009255 8 6 0 -2.787676 0.000000 -2.543389 9 6 0 -2.977574 0.000000 -3.917099 10 6 0 -1.883201 0.000000 -4.798632 11 6 0 -0.589210 -0.000000 -4.266401 12 6 0 -0.398613 -0.000000 -2.881637 13 1 0 0.616470 -0.000000 -2.501354 14 1 0 0.259492 -0.000000 -4.935681 15 7 0 -2.160498 0.000000 -6.185927 16 6 0 -1.283363 0.000000 -7.247529 17 6 0 -1.973401 0.000000 -8.607809 18 1 0 -1.205763 -0.000000 -9.382176 19 1 0 -2.606838 -0.886526 -8.732705 20 1 0 -2.606838 0.886526 -8.732705 21 8 0 -0.065695 -0.000000 -7.130834 22 1 0 -3.144023 0.000000 -6.421265 23 1 0 -3.991594 0.000000 -4.313426 24 1 0 -3.633205 0.000000 -1.862749 25 1 0 0.446143 -0.888323 -0.361237 26 1 0 0.446143 0.888323 -0.361237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518979 0.000000 3 H 2.156965 1.095341 0.000000 4 H 2.162392 1.094546 1.777639 0.000000 5 H 2.162392 1.094546 1.777639 1.774901 0.000000 6 O 1.425725 2.376215 3.333428 2.637218 2.637218 7 C 2.401104 3.668357 4.524422 3.941198 3.941198 8 C 3.660156 4.709785 5.679256 4.811311 4.811311 9 C 4.817792 6.004869 6.920643 6.138314 6.138314 10 C 5.075463 6.457358 7.232344 6.715237 6.715237 11 C 4.252367 5.738540 6.363025 6.118501 6.118501 12 C 2.855227 4.348050 4.968421 4.769775 4.769775 13 H 2.568081 4.075066 4.475427 4.619983 4.619983 14 H 4.909845 6.427110 6.920869 6.868886 6.868886 15 N 6.476388 7.870765 8.631724 8.118542 8.118542 16 C 7.300952 8.766705 9.422840 9.080996 9.080996 17 C 8.766268 10.208894 10.903128 10.484190 10.484190 18 H 9.405073 10.884242 11.507431 11.203029 11.203029 19 H 9.085255 10.490016 11.227346 10.801975 10.655312 20 H 9.085255 10.490016 11.227346 10.655312 10.801975 21 O 7.090712 8.600099 9.133179 8.992000 8.992000 22 H 7.062445 8.378636 9.214503 8.556538 8.556538 23 H 5.768041 6.848975 7.817669 6.902705 6.902705 24 H 3.960232 4.699240 5.753572 4.655883 4.655883 25 H 1.099768 2.169606 2.507072 3.079495 2.515933 26 H 1.099768 2.169606 2.507072 2.515933 3.079495 6 7 8 9 10 6 O 0.000000 7 C 1.367360 0.000000 8 C 2.346888 1.401948 0.000000 9 C 3.629336 2.418344 1.386773 0.000000 10 C 4.181244 2.816750 2.429855 1.405259 0.000000 11 C 3.713531 2.430797 2.793210 2.413772 1.399172 12 C 2.454659 1.398348 2.412889 2.779069 2.424638 13 H 2.747602 2.164615 3.404405 3.862835 3.394973 14 H 4.604096 3.410253 3.874054 3.393539 2.147071 15 N 5.592293 4.229916 3.696138 2.411471 1.414737 16 C 6.604311 5.242406 4.938814 3.736591 2.521290 17 C 7.983404 6.616130 6.118842 4.796991 3.810245 18 H 8.740125 7.378455 7.019363 5.745118 4.633336 19 H 8.224487 6.872755 6.255098 4.910543 4.097134 20 H 8.224487 6.872755 6.255098 4.910543 4.097134 21 O 6.623990 5.316333 5.334213 4.336719 2.956771 22 H 6.031887 4.711345 3.894214 2.509692 2.054899 23 H 4.487022 3.399977 2.140666 1.088720 2.163504 24 H 2.536348 2.146744 1.085445 2.156433 3.417883 25 H 2.075937 2.694330 4.001061 5.015488 5.089738 26 H 2.075937 2.694330 4.001061 5.015488 5.089738 11 12 13 14 15 11 C 0.000000 12 C 1.397819 0.000000 13 H 2.137535 1.083978 0.000000 14 H 1.080847 2.156896 2.460362 0.000000 15 N 2.480630 3.744672 4.613852 2.723870 0.000000 16 C 3.060877 4.454637 5.112293 2.779396 1.377086 17 C 4.556732 5.938771 6.632965 4.297713 2.429098 18 H 5.152795 6.550458 7.118023 4.681698 3.335795 19 H 4.980423 6.316421 7.071448 4.839335 2.733354 20 H 4.980423 6.316421 7.071448 4.839335 2.733354 21 O 2.911880 4.262219 4.679470 2.219109 2.298053 22 H 3.342231 4.479536 5.432036 3.713607 1.011289 23 H 3.402709 3.867756 4.951552 4.296387 2.619003 24 H 3.878588 3.391271 4.297389 4.959435 4.567136 25 H 4.136591 2.802704 2.323409 4.663636 6.442881 26 H 4.136591 2.802704 2.323409 4.663636 6.442881 16 17 18 19 20 16 C 0.000000 17 C 1.525292 0.000000 18 H 2.136057 1.090373 0.000000 19 H 2.177903 1.096708 1.780661 0.000000 20 H 2.177903 1.096708 1.780661 1.773052 0.000000 21 O 1.223246 2.412632 2.523548 3.131984 3.131984 22 H 2.035871 2.480188 3.538905 2.533229 2.533229 23 H 3.992929 4.744980 5.783864 4.715242 4.715242 24 H 5.875169 6.946278 7.901535 7.002546 7.002546 25 H 7.155510 8.639981 9.213862 8.910790 9.085827 26 H 7.155510 8.639981 9.213862 9.085827 8.910790 21 22 23 24 25 21 O 0.000000 22 H 3.159049 0.000000 23 H 4.832233 2.271863 0.000000 24 H 6.362377 4.584688 2.476743 0.000000 25 H 6.846791 7.099461 6.008530 4.436749 0.000000 26 H 6.846791 7.099461 6.008530 4.436749 1.776647 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.652305 1.265690 -0.000000 2 6 0 -4.732088 2.334036 -0.000000 3 1 0 -5.723420 1.868167 -0.000000 4 1 0 -4.646007 2.968900 0.887451 5 1 0 -4.646007 2.968900 -0.887451 6 8 0 -2.390556 1.929530 -0.000000 7 6 0 -1.253081 1.170701 -0.000000 8 6 0 -0.044178 1.880639 0.000000 9 6 0 1.165064 1.201761 0.000000 10 6 0 1.206045 -0.202900 0.000000 11 6 0 0.000000 -0.912221 -0.000000 12 6 0 -1.218471 -0.227219 -0.000000 13 1 0 -2.134902 -0.806153 -0.000000 14 1 0 0.020340 -1.992877 -0.000000 15 7 0 2.478928 -0.820355 0.000000 16 6 0 2.794661 -2.160757 0.000000 17 6 0 4.295453 -2.433041 0.000000 18 1 0 4.448508 -3.512618 0.000000 19 1 0 4.777767 -2.003840 -0.886526 20 1 0 4.777767 -2.003840 0.886526 21 8 0 1.965812 -3.060390 0.000000 22 1 0 3.260805 -0.178970 0.000000 23 1 0 2.093635 1.770152 0.000000 24 1 0 -0.075486 2.965632 0.000000 25 1 0 -3.737069 0.622893 -0.888323 26 1 0 -3.737069 0.622893 0.888323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8667798 0.3055389 0.2775555 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 748.0921437097 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.16D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/556295/Gau-25078.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000992 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -594.105843928 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000017004 0.000000000 -0.000015464 2 6 -0.000000431 -0.000000000 0.000005635 3 1 0.000010609 -0.000000000 0.000009211 4 1 0.000002541 -0.000002874 -0.000002192 5 1 0.000002541 0.000002874 -0.000002192 6 8 0.000013053 0.000000000 -0.000047545 7 6 0.000047280 -0.000000000 -0.000015416 8 6 -0.000026661 -0.000000000 0.000048466 9 6 -0.000004422 -0.000000000 -0.000032341 10 6 -0.000030100 -0.000000000 -0.000042666 11 6 -0.000005155 -0.000000000 -0.000018715 12 6 -0.000004659 -0.000000000 0.000065680 13 1 -0.000000956 0.000000000 0.000012769 14 1 -0.000000329 0.000000000 0.000005979 15 7 0.000062786 0.000000000 -0.000037408 16 6 -0.000028570 -0.000000000 0.000035961 17 6 0.000002983 0.000000000 0.000039683 18 1 0.000014351 -0.000000000 -0.000006013 19 1 -0.000002883 0.000005834 0.000003528 20 1 -0.000002883 -0.000005834 0.000003528 21 8 -0.000020031 0.000000000 -0.000013522 22 1 -0.000023784 0.000000000 0.000006807 23 1 0.000003650 0.000000000 -0.000004232 24 1 0.000009857 0.000000000 -0.000015256 25 1 -0.000000891 0.000001075 0.000007858 26 1 -0.000000891 -0.000001075 0.000007858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065680 RMS 0.000019127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070842 RMS 0.000013374 Search for a local minimum. Step number 8 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -2.88D-06 DEPred=-2.99D-06 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-03 DXNew= 1.4270D+00 1.0916D-02 Trust test= 9.62D-01 RLast= 3.64D-03 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.01277 0.01511 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05108 0.05388 0.05529 Eigenvalues --- 0.05560 0.06923 0.07221 0.10850 0.13477 Eigenvalues --- 0.14048 0.15879 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16023 0.16100 Eigenvalues --- 0.16161 0.20257 0.22102 0.22585 0.22996 Eigenvalues --- 0.23867 0.24161 0.24990 0.25463 0.27952 Eigenvalues --- 0.28446 0.28774 0.29832 0.31829 0.32524 Eigenvalues --- 0.34466 0.34740 0.34798 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34844 0.35063 0.37018 0.37742 0.38179 Eigenvalues --- 0.40985 0.41343 0.41765 0.45109 0.51005 Eigenvalues --- 0.55579 0.80915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-5.78574595D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91663 0.03729 0.03793 0.00815 Iteration 1 RMS(Cart)= 0.00013065 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87045 0.00001 0.00001 0.00002 0.00003 2.87049 R2 2.69423 -0.00000 0.00002 -0.00002 0.00001 2.69424 R3 2.07826 -0.00000 -0.00002 0.00001 -0.00001 2.07825 R4 2.07826 -0.00000 -0.00002 0.00001 -0.00001 2.07825 R5 2.06989 0.00001 0.00000 0.00003 0.00004 2.06993 R6 2.06839 -0.00000 -0.00000 -0.00001 -0.00001 2.06838 R7 2.06839 -0.00000 -0.00000 -0.00001 -0.00001 2.06838 R8 2.58394 -0.00004 -0.00004 -0.00005 -0.00009 2.58385 R9 2.64930 0.00002 0.00003 0.00003 0.00006 2.64936 R10 2.64250 -0.00005 -0.00003 -0.00008 -0.00011 2.64239 R11 2.62062 0.00003 0.00001 0.00006 0.00007 2.62069 R12 2.05119 -0.00002 -0.00002 -0.00003 -0.00005 2.05115 R13 2.65556 -0.00001 -0.00002 0.00001 -0.00001 2.65554 R14 2.05738 -0.00000 0.00000 -0.00001 -0.00000 2.05738 R15 2.64405 0.00003 0.00002 0.00003 0.00005 2.64410 R16 2.67347 -0.00003 -0.00002 -0.00009 -0.00011 2.67336 R17 2.64150 0.00004 0.00003 0.00006 0.00008 2.64158 R18 2.04251 -0.00000 -0.00000 0.00000 -0.00000 2.04250 R19 2.04842 0.00000 0.00000 0.00001 0.00001 2.04843 R20 2.60231 -0.00007 -0.00003 -0.00018 -0.00021 2.60211 R21 1.91106 0.00002 0.00001 0.00005 0.00006 1.91112 R22 2.88238 -0.00004 0.00001 -0.00012 -0.00011 2.88227 R23 2.31160 -0.00002 -0.00001 -0.00001 -0.00002 2.31158 R24 2.06051 0.00001 0.00001 0.00002 0.00004 2.06054 R25 2.07248 -0.00000 -0.00001 -0.00000 -0.00001 2.07247 R26 2.07248 -0.00000 -0.00001 -0.00000 -0.00001 2.07247 A1 1.87719 0.00002 -0.00001 0.00010 0.00009 1.87728 A2 1.93510 -0.00001 0.00001 -0.00008 -0.00007 1.93503 A3 1.93510 -0.00001 0.00001 -0.00008 -0.00007 1.93503 A4 1.91809 -0.00000 -0.00001 0.00003 0.00002 1.91811 A5 1.91809 -0.00000 -0.00001 0.00003 0.00002 1.91811 A6 1.88061 0.00001 0.00001 0.00000 0.00002 1.88062 A7 1.92220 0.00001 0.00004 0.00000 0.00005 1.92225 A8 1.93055 -0.00000 -0.00003 0.00001 -0.00002 1.93053 A9 1.93055 -0.00000 -0.00003 0.00001 -0.00002 1.93053 A10 1.89428 -0.00000 -0.00000 -0.00000 -0.00001 1.89428 A11 1.89428 -0.00000 -0.00000 -0.00000 -0.00001 1.89428 A12 1.89101 0.00000 0.00001 -0.00001 -0.00000 1.89101 A13 2.06895 0.00002 -0.00001 0.00009 0.00009 2.06904 A14 2.02228 -0.00001 -0.00002 0.00000 -0.00002 2.02226 A15 2.18386 -0.00001 0.00002 -0.00007 -0.00004 2.18382 A16 2.07704 0.00002 0.00000 0.00007 0.00007 2.07711 A17 2.09904 -0.00001 0.00003 -0.00005 -0.00002 2.09902 A18 2.07295 0.00001 0.00002 0.00002 0.00005 2.07299 A19 2.11120 -0.00000 -0.00005 0.00002 -0.00003 2.11118 A20 2.11152 -0.00000 -0.00001 -0.00000 -0.00001 2.11151 A21 2.08075 0.00001 -0.00001 0.00004 0.00003 2.08079 A22 2.09091 -0.00000 0.00002 -0.00004 -0.00002 2.09089 A23 2.07328 -0.00001 -0.00003 0.00001 -0.00002 2.07326 A24 2.05161 -0.00002 0.00006 -0.00009 -0.00003 2.05157 A25 2.15830 0.00002 -0.00003 0.00008 0.00005 2.15835 A26 2.09779 0.00001 0.00005 -0.00001 0.00004 2.09784 A27 2.08363 0.00000 -0.00001 0.00002 0.00001 2.08364 A28 2.10176 -0.00001 -0.00004 -0.00001 -0.00005 2.10171 A29 2.10770 -0.00001 -0.00004 -0.00002 -0.00006 2.10764 A30 2.10946 -0.00001 0.00001 -0.00005 -0.00004 2.10943 A31 2.06602 0.00002 0.00003 0.00007 0.00010 2.06612 A32 2.25377 0.00001 0.00005 0.00000 0.00005 2.25383 A33 2.00294 -0.00002 -0.00002 -0.00007 -0.00010 2.00285 A34 2.02647 0.00001 -0.00003 0.00007 0.00004 2.02651 A35 1.98160 -0.00002 -0.00005 -0.00002 -0.00007 1.98154 A36 2.16579 0.00002 0.00007 0.00000 0.00007 2.16586 A37 2.13579 -0.00000 -0.00002 0.00002 -0.00000 2.13579 A38 1.89111 -0.00001 0.00002 -0.00005 -0.00003 1.89108 A39 1.94213 -0.00000 -0.00003 0.00002 -0.00000 1.94213 A40 1.94213 -0.00000 -0.00003 0.00002 -0.00000 1.94213 A41 1.90260 0.00001 0.00001 0.00003 0.00004 1.90264 A42 1.90260 0.00001 0.00001 0.00003 0.00004 1.90264 A43 1.88269 -0.00000 0.00002 -0.00006 -0.00005 1.88265 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04764 0.00000 0.00001 0.00000 0.00001 -1.04763 D3 1.04764 -0.00000 -0.00001 -0.00000 -0.00001 1.04763 D4 1.04409 -0.00000 0.00001 -0.00005 -0.00004 1.04406 D5 3.13804 -0.00000 0.00002 -0.00005 -0.00003 3.13802 D6 -1.04986 -0.00000 0.00000 -0.00005 -0.00005 -1.04991 D7 -1.04409 0.00000 -0.00001 0.00005 0.00004 -1.04406 D8 1.04986 0.00000 -0.00000 0.00005 0.00005 1.04991 D9 -3.13804 0.00000 -0.00002 0.00005 0.00003 -3.13802 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.03336 -0.00000 -0.00000 -0.00002 -0.00002 -1.03338 D12 1.03336 0.00000 0.00000 0.00002 0.00002 1.03338 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -1.05010 0.00000 0.00001 0.00002 0.00003 -1.05007 D49 1.05010 -0.00000 -0.00001 -0.00002 -0.00003 1.05007 D50 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D51 2.09149 0.00000 0.00001 0.00002 0.00003 2.09152 D52 -2.09149 -0.00000 -0.00001 -0.00002 -0.00003 -2.09152 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.365322D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.519 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4257 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0998 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0998 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0953 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0945 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0945 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3674 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4019 -DE/DX = 0.0 ! ! R10 R(7,12) 1.3983 -DE/DX = -0.0001 ! ! R11 R(8,9) 1.3868 -DE/DX = 0.0 ! ! R12 R(8,24) 1.0854 -DE/DX = 0.0 ! ! R13 R(9,10) 1.4053 -DE/DX = 0.0 ! ! R14 R(9,23) 1.0887 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3992 -DE/DX = 0.0 ! ! R16 R(10,15) 1.4147 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3978 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R19 R(12,13) 1.084 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3771 -DE/DX = -0.0001 ! ! R21 R(15,22) 1.0113 -DE/DX = 0.0 ! ! R22 R(16,17) 1.5253 -DE/DX = 0.0 ! ! R23 R(16,21) 1.2232 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0904 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0967 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.555 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.8729 -DE/DX = 0.0 ! ! A3 A(2,1,26) 110.8729 -DE/DX = 0.0 ! ! A4 A(6,1,25) 109.8985 -DE/DX = 0.0 ! ! A5 A(6,1,26) 109.8985 -DE/DX = 0.0 ! ! A6 A(25,1,26) 107.7508 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1342 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.6124 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.6124 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.5343 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5343 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.347 -DE/DX = 0.0 ! ! A13 A(1,6,7) 118.542 -DE/DX = 0.0 ! ! A14 A(6,7,8) 115.8681 -DE/DX = 0.0 ! ! A15 A(6,7,12) 125.1262 -DE/DX = 0.0 ! ! A16 A(8,7,12) 119.0057 -DE/DX = 0.0 ! ! A17 A(7,8,9) 120.2658 -DE/DX = 0.0 ! ! A18 A(7,8,24) 118.7711 -DE/DX = 0.0 ! ! A19 A(9,8,24) 120.963 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.9814 -DE/DX = 0.0 ! ! A21 A(8,9,23) 119.2185 -DE/DX = 0.0 ! ! A22 A(10,9,23) 119.8002 -DE/DX = 0.0 ! ! A23 A(9,10,11) 118.7902 -DE/DX = 0.0 ! ! A24 A(9,10,15) 117.5484 -DE/DX = 0.0 ! ! A25 A(11,10,15) 123.6613 -DE/DX = 0.0 ! ! A26 A(10,11,12) 120.1947 -DE/DX = 0.0 ! ! A27 A(10,11,14) 119.3831 -DE/DX = 0.0 ! ! A28 A(12,11,14) 120.4222 -DE/DX = 0.0 ! ! A29 A(7,12,11) 120.7621 -DE/DX = 0.0 ! ! A30 A(7,12,13) 120.8634 -DE/DX = 0.0 ! ! A31 A(11,12,13) 118.3744 -DE/DX = 0.0 ! ! A32 A(10,15,16) 129.1317 -DE/DX = 0.0 ! ! A33 A(10,15,22) 114.7602 -DE/DX = 0.0 ! ! A34 A(16,15,22) 116.1081 -DE/DX = 0.0 ! ! A35 A(15,16,17) 113.5376 -DE/DX = 0.0 ! ! A36 A(15,16,21) 124.0906 -DE/DX = 0.0 ! ! A37 A(17,16,21) 122.3718 -DE/DX = 0.0 ! ! A38 A(16,17,18) 108.3524 -DE/DX = 0.0 ! ! A39 A(16,17,19) 111.2758 -DE/DX = 0.0 ! ! A40 A(16,17,20) 111.2758 -DE/DX = 0.0 ! ! A41 A(18,17,19) 109.0108 -DE/DX = 0.0 ! ! A42 A(18,17,20) 109.0108 -DE/DX = 0.0 ! ! A43 A(19,17,20) 107.8704 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0255 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0255 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) 59.8221 -DE/DX = 0.0 ! ! D5 D(25,1,2,4) 179.7967 -DE/DX = 0.0 ! ! D6 D(25,1,2,5) -60.1524 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -59.8221 -DE/DX = 0.0 ! ! D8 D(26,1,2,4) 60.1524 -DE/DX = 0.0 ! ! D9 D(26,1,2,5) -179.7967 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(25,1,6,7) -59.2071 -DE/DX = 0.0 ! ! D12 D(26,1,6,7) 59.2071 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,12) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,24) 0.0 -DE/DX = 0.0 ! ! D17 D(12,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(12,7,8,24) 180.0 -DE/DX = 0.0 ! ! D19 D(6,7,12,11) 180.0 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 0.0 -DE/DX = 0.0 ! ! D21 D(8,7,12,11) 0.0 -DE/DX = 0.0 ! ! D22 D(8,7,12,13) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D24 D(7,8,9,23) 180.0 -DE/DX = 0.0 ! ! D25 D(24,8,9,10) 180.0 -DE/DX = 0.0 ! ! D26 D(24,8,9,23) 0.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,15) 180.0 -DE/DX = 0.0 ! ! D29 D(23,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(23,9,10,15) 0.0 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(9,10,11,14) 180.0 -DE/DX = 0.0 ! ! D33 D(15,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(15,10,11,14) 0.0 -DE/DX = 0.0 ! ! D35 D(9,10,15,16) 180.0 -DE/DX = 0.0 ! ! D36 D(9,10,15,22) 0.0 -DE/DX = 0.0 ! ! D37 D(11,10,15,16) 0.0 -DE/DX = 0.0 ! ! D38 D(11,10,15,22) 180.0 -DE/DX = 0.0 ! ! D39 D(10,11,12,7) 0.0 -DE/DX = 0.0 ! ! D40 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) 180.0 -DE/DX = 0.0 ! ! D42 D(14,11,12,13) 0.0 -DE/DX = 0.0 ! ! D43 D(10,15,16,17) 180.0 -DE/DX = 0.0 ! ! D44 D(10,15,16,21) 0.0 -DE/DX = 0.0 ! ! D45 D(22,15,16,17) 0.0 -DE/DX = 0.0 ! ! D46 D(22,15,16,21) 180.0 -DE/DX = 0.0 ! ! D47 D(15,16,17,18) 180.0 -DE/DX = 0.0 ! ! D48 D(15,16,17,19) -60.1665 -DE/DX = 0.0 ! ! D49 D(15,16,17,20) 60.1665 -DE/DX = 0.0 ! ! D50 D(21,16,17,18) 0.0 -DE/DX = 0.0 ! ! D51 D(21,16,17,19) 119.8335 -DE/DX = 0.0 ! ! D52 D(21,16,17,20) -119.8335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117220 -0.000000 -0.040309 2 6 0 -0.315859 -0.000000 1.465625 3 1 0 0.654407 -0.000000 1.973912 4 1 0 -0.873698 0.887451 1.780710 5 1 0 -0.873698 -0.887451 1.780710 6 8 0 -1.408638 0.000000 -0.644406 7 6 0 -1.491466 0.000000 -2.009255 8 6 0 -2.787676 0.000000 -2.543389 9 6 0 -2.977574 0.000000 -3.917099 10 6 0 -1.883201 0.000000 -4.798632 11 6 0 -0.589210 -0.000000 -4.266401 12 6 0 -0.398613 -0.000000 -2.881637 13 1 0 0.616470 -0.000000 -2.501354 14 1 0 0.259492 -0.000000 -4.935681 15 7 0 -2.160498 0.000000 -6.185927 16 6 0 -1.283363 0.000000 -7.247529 17 6 0 -1.973401 0.000000 -8.607809 18 1 0 -1.205763 0.000000 -9.382176 19 1 0 -2.606838 -0.886526 -8.732705 20 1 0 -2.606838 0.886526 -8.732705 21 8 0 -0.065695 -0.000000 -7.130834 22 1 0 -3.144023 0.000000 -6.421265 23 1 0 -3.991594 0.000000 -4.313426 24 1 0 -3.633205 0.000000 -1.862749 25 1 0 0.446143 -0.888323 -0.361237 26 1 0 0.446143 0.888323 -0.361237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518979 0.000000 3 H 2.156965 1.095341 0.000000 4 H 2.162392 1.094546 1.777639 0.000000 5 H 2.162392 1.094546 1.777639 1.774901 0.000000 6 O 1.425725 2.376215 3.333428 2.637218 2.637218 7 C 2.401104 3.668357 4.524422 3.941198 3.941198 8 C 3.660156 4.709785 5.679256 4.811311 4.811311 9 C 4.817792 6.004869 6.920643 6.138314 6.138314 10 C 5.075463 6.457358 7.232344 6.715237 6.715237 11 C 4.252367 5.738540 6.363025 6.118501 6.118501 12 C 2.855227 4.348050 4.968421 4.769775 4.769775 13 H 2.568081 4.075066 4.475427 4.619983 4.619983 14 H 4.909845 6.427110 6.920869 6.868886 6.868886 15 N 6.476388 7.870765 8.631724 8.118542 8.118542 16 C 7.300952 8.766705 9.422840 9.080996 9.080996 17 C 8.766268 10.208894 10.903128 10.484190 10.484190 18 H 9.405073 10.884242 11.507431 11.203029 11.203029 19 H 9.085255 10.490016 11.227346 10.801975 10.655312 20 H 9.085255 10.490016 11.227346 10.655312 10.801975 21 O 7.090712 8.600099 9.133179 8.992000 8.992000 22 H 7.062445 8.378636 9.214503 8.556538 8.556538 23 H 5.768041 6.848975 7.817669 6.902705 6.902705 24 H 3.960232 4.699240 5.753572 4.655883 4.655883 25 H 1.099768 2.169606 2.507072 3.079495 2.515933 26 H 1.099768 2.169606 2.507072 2.515933 3.079495 6 7 8 9 10 6 O 0.000000 7 C 1.367360 0.000000 8 C 2.346888 1.401948 0.000000 9 C 3.629336 2.418344 1.386773 0.000000 10 C 4.181244 2.816750 2.429855 1.405259 0.000000 11 C 3.713531 2.430797 2.793210 2.413772 1.399172 12 C 2.454659 1.398348 2.412889 2.779069 2.424638 13 H 2.747602 2.164615 3.404405 3.862835 3.394973 14 H 4.604096 3.410253 3.874054 3.393539 2.147071 15 N 5.592293 4.229916 3.696138 2.411471 1.414737 16 C 6.604311 5.242406 4.938814 3.736591 2.521290 17 C 7.983404 6.616130 6.118842 4.796991 3.810245 18 H 8.740125 7.378455 7.019363 5.745118 4.633336 19 H 8.224487 6.872755 6.255098 4.910543 4.097134 20 H 8.224487 6.872755 6.255098 4.910543 4.097134 21 O 6.623990 5.316333 5.334213 4.336719 2.956771 22 H 6.031887 4.711345 3.894214 2.509692 2.054899 23 H 4.487022 3.399977 2.140666 1.088720 2.163504 24 H 2.536348 2.146744 1.085445 2.156433 3.417883 25 H 2.075937 2.694330 4.001061 5.015488 5.089738 26 H 2.075937 2.694330 4.001061 5.015488 5.089738 11 12 13 14 15 11 C 0.000000 12 C 1.397819 0.000000 13 H 2.137535 1.083978 0.000000 14 H 1.080847 2.156896 2.460362 0.000000 15 N 2.480630 3.744672 4.613852 2.723870 0.000000 16 C 3.060877 4.454637 5.112293 2.779396 1.377086 17 C 4.556732 5.938771 6.632965 4.297713 2.429098 18 H 5.152795 6.550458 7.118023 4.681698 3.335795 19 H 4.980423 6.316421 7.071448 4.839335 2.733354 20 H 4.980423 6.316421 7.071448 4.839335 2.733354 21 O 2.911880 4.262219 4.679470 2.219109 2.298053 22 H 3.342231 4.479536 5.432036 3.713607 1.011289 23 H 3.402709 3.867756 4.951552 4.296387 2.619003 24 H 3.878588 3.391271 4.297389 4.959435 4.567136 25 H 4.136591 2.802704 2.323409 4.663636 6.442881 26 H 4.136591 2.802704 2.323409 4.663636 6.442881 16 17 18 19 20 16 C 0.000000 17 C 1.525292 0.000000 18 H 2.136057 1.090373 0.000000 19 H 2.177903 1.096708 1.780661 0.000000 20 H 2.177903 1.096708 1.780661 1.773052 0.000000 21 O 1.223246 2.412632 2.523548 3.131984 3.131984 22 H 2.035871 2.480188 3.538905 2.533229 2.533229 23 H 3.992929 4.744980 5.783864 4.715242 4.715242 24 H 5.875169 6.946278 7.901535 7.002546 7.002546 25 H 7.155510 8.639981 9.213862 8.910790 9.085827 26 H 7.155510 8.639981 9.213862 9.085827 8.910790 21 22 23 24 25 21 O 0.000000 22 H 3.159049 0.000000 23 H 4.832233 2.271863 0.000000 24 H 6.362377 4.584688 2.476743 0.000000 25 H 6.846791 7.099461 6.008530 4.436749 0.000000 26 H 6.846791 7.099461 6.008530 4.436749 1.776647 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.652305 1.265690 0.000000 2 6 0 -4.732088 2.334036 0.000000 3 1 0 -5.723420 1.868167 0.000000 4 1 0 -4.646007 2.968900 0.887451 5 1 0 -4.646007 2.968900 -0.887451 6 8 0 -2.390556 1.929530 0.000000 7 6 0 -1.253081 1.170701 0.000000 8 6 0 -0.044178 1.880639 0.000000 9 6 0 1.165064 1.201761 0.000000 10 6 0 1.206045 -0.202900 0.000000 11 6 0 0.000000 -0.912221 0.000000 12 6 0 -1.218471 -0.227219 0.000000 13 1 0 -2.134902 -0.806153 0.000000 14 1 0 0.020340 -1.992877 0.000000 15 7 0 2.478928 -0.820355 0.000000 16 6 0 2.794661 -2.160757 0.000000 17 6 0 4.295453 -2.433041 0.000000 18 1 0 4.448508 -3.512618 0.000000 19 1 0 4.777767 -2.003840 -0.886526 20 1 0 4.777767 -2.003840 0.886526 21 8 0 1.965812 -3.060390 0.000000 22 1 0 3.260805 -0.178970 0.000000 23 1 0 2.093635 1.770152 0.000000 24 1 0 -0.075486 2.965632 0.000000 25 1 0 -3.737069 0.622893 -0.888323 26 1 0 -3.737069 0.622893 0.888323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8667798 0.3055389 0.2775555 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17006 -19.11500 -14.37300 -10.29209 -10.24141 Alpha occ. eigenvalues -- -10.23994 -10.22739 -10.19439 -10.19222 -10.18458 Alpha occ. eigenvalues -- -10.18390 -10.18293 -10.18039 -1.05645 -1.03352 Alpha occ. eigenvalues -- -0.93662 -0.84285 -0.77643 -0.75041 -0.74414 Alpha occ. eigenvalues -- -0.70974 -0.64251 -0.62741 -0.59235 -0.56756 Alpha occ. eigenvalues -- -0.53705 -0.52516 -0.48121 -0.48040 -0.45640 Alpha occ. eigenvalues -- -0.45226 -0.44198 -0.42124 -0.41751 -0.40138 Alpha occ. eigenvalues -- -0.40010 -0.39706 -0.39063 -0.38567 -0.37927 Alpha occ. eigenvalues -- -0.35544 -0.35477 -0.32463 -0.32175 -0.27755 Alpha occ. eigenvalues -- -0.24860 -0.24827 -0.19671 Alpha virt. eigenvalues -- 0.00013 0.00281 0.05251 0.06920 0.09899 Alpha virt. eigenvalues -- 0.10258 0.12289 0.13428 0.14124 0.15014 Alpha virt. eigenvalues -- 0.15724 0.16549 0.16994 0.18029 0.18309 Alpha virt. eigenvalues -- 0.18502 0.19327 0.20638 0.21679 0.23450 Alpha virt. eigenvalues -- 0.25636 0.26851 0.30151 0.32654 0.33741 Alpha virt. eigenvalues -- 0.34555 0.38072 0.40761 0.49054 0.50072 Alpha virt. eigenvalues -- 0.51609 0.51801 0.53673 0.54046 0.54563 Alpha virt. eigenvalues -- 0.55353 0.56331 0.57116 0.58040 0.58744 Alpha virt. eigenvalues -- 0.59037 0.59487 0.59503 0.61490 0.63551 Alpha virt. eigenvalues -- 0.63952 0.64765 0.65105 0.67183 0.68143 Alpha virt. eigenvalues -- 0.70523 0.73019 0.73403 0.77273 0.78797 Alpha virt. eigenvalues -- 0.81579 0.82369 0.83035 0.85333 0.85960 Alpha virt. eigenvalues -- 0.86299 0.86524 0.87991 0.88166 0.89324 Alpha virt. eigenvalues -- 0.89962 0.90723 0.92726 0.93427 0.94556 Alpha virt. eigenvalues -- 0.95194 0.97231 0.98287 0.99806 1.00992 Alpha virt. eigenvalues -- 1.03937 1.04238 1.08497 1.11173 1.14072 Alpha virt. eigenvalues -- 1.16589 1.19368 1.23090 1.24989 1.26316 Alpha virt. eigenvalues -- 1.29885 1.31169 1.32846 1.35903 1.37020 Alpha virt. eigenvalues -- 1.38411 1.41917 1.44227 1.45362 1.47527 Alpha virt. eigenvalues -- 1.48009 1.48241 1.51312 1.51729 1.52799 Alpha virt. eigenvalues -- 1.58797 1.66117 1.68487 1.73555 1.78369 Alpha virt. eigenvalues -- 1.80359 1.80817 1.81382 1.82734 1.84544 Alpha virt. eigenvalues -- 1.87522 1.87767 1.89893 1.90451 1.93110 Alpha virt. eigenvalues -- 1.94416 1.95809 1.97770 1.99087 2.01987 Alpha virt. eigenvalues -- 2.05842 2.05998 2.08778 2.11827 2.12271 Alpha virt. eigenvalues -- 2.13812 2.15023 2.16696 2.16999 2.20098 Alpha virt. eigenvalues -- 2.24838 2.26656 2.29098 2.31367 2.33900 Alpha virt. eigenvalues -- 2.35269 2.36546 2.37287 2.38948 2.44150 Alpha virt. eigenvalues -- 2.44501 2.52122 2.55259 2.59137 2.60462 Alpha virt. eigenvalues -- 2.63762 2.65661 2.69969 2.70312 2.72040 Alpha virt. eigenvalues -- 2.78816 2.78951 2.83871 2.90298 2.96635 Alpha virt. eigenvalues -- 3.00267 3.02925 3.15282 3.31090 3.44672 Alpha virt. eigenvalues -- 4.03428 4.06853 4.10455 4.10843 4.12289 Alpha virt. eigenvalues -- 4.17383 4.21278 4.30897 4.33514 4.41561 Alpha virt. eigenvalues -- 4.44624 4.54944 4.80019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807107 0.384684 -0.027696 -0.030355 -0.030355 0.233639 2 C 0.384684 5.084183 0.361261 0.374428 0.374428 -0.048830 3 H -0.027696 0.361261 0.569724 -0.027114 -0.027114 0.003043 4 H -0.030355 0.374428 -0.027114 0.550145 -0.030422 0.001787 5 H -0.030355 0.374428 -0.027114 -0.030422 0.550145 0.001787 6 O 0.233639 -0.048830 0.003043 0.001787 0.001787 8.248096 7 C -0.035731 0.002853 -0.000075 0.000122 0.000122 0.275552 8 C 0.003562 -0.000203 0.000003 -0.000023 -0.000023 -0.053442 9 C -0.000103 0.000005 -0.000000 -0.000000 -0.000000 0.003478 10 C -0.000019 -0.000000 0.000000 0.000000 0.000000 0.000096 11 C 0.000568 -0.000005 -0.000000 0.000000 0.000000 0.003735 12 C -0.007690 0.000439 0.000010 0.000013 0.000013 -0.060446 13 H 0.005882 -0.000118 0.000023 0.000006 0.000006 -0.007625 14 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.000032 15 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 16 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 21 O 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000003 -0.000000 0.000000 -0.000000 -0.000000 -0.000059 24 H -0.000331 -0.000021 0.000001 0.000010 0.000010 0.000329 25 H 0.362328 -0.038241 -0.000051 0.005493 -0.006696 -0.038919 26 H 0.362328 -0.038241 -0.000051 -0.006696 0.005493 -0.038919 7 8 9 10 11 12 1 C -0.035731 0.003562 -0.000103 -0.000019 0.000568 -0.007690 2 C 0.002853 -0.000203 0.000005 -0.000000 -0.000005 0.000439 3 H -0.000075 0.000003 -0.000000 0.000000 -0.000000 0.000010 4 H 0.000122 -0.000023 -0.000000 0.000000 0.000000 0.000013 5 H 0.000122 -0.000023 -0.000000 0.000000 0.000000 0.000013 6 O 0.275552 -0.053442 0.003478 0.000096 0.003735 -0.060446 7 C 4.510329 0.538143 -0.018368 -0.036523 -0.001840 0.461707 8 C 0.538143 4.957111 0.531530 -0.014642 -0.040611 -0.059374 9 C -0.018368 0.531530 5.034537 0.500150 -0.058944 -0.044861 10 C -0.036523 -0.014642 0.500150 4.534670 0.566629 -0.015131 11 C -0.001840 -0.040611 -0.058944 0.566629 5.022787 0.445495 12 C 0.461707 -0.059374 -0.044861 -0.015131 0.445495 5.149353 13 H -0.046681 0.004805 0.000803 0.003151 -0.036410 0.353387 14 H 0.002993 0.000264 0.005905 -0.025358 0.337118 -0.037170 15 N 0.000214 0.005172 -0.056640 0.229835 -0.064343 0.005506 16 C 0.000004 -0.000088 0.005040 -0.025039 -0.003667 0.000456 17 C 0.000000 0.000000 -0.000415 0.005397 0.000452 0.000006 18 H -0.000000 -0.000000 0.000003 -0.000083 -0.000005 -0.000000 19 H -0.000000 -0.000000 0.000003 -0.000074 -0.000014 -0.000000 20 H -0.000000 -0.000000 0.000003 -0.000074 -0.000014 -0.000000 21 O -0.000001 -0.000005 0.000323 -0.003700 -0.008579 0.000826 22 H -0.000007 -0.000002 -0.005593 -0.028350 0.005334 -0.000038 23 H 0.004215 -0.035792 0.344060 -0.047528 0.006510 0.000183 24 H -0.035173 0.343959 -0.042243 0.004197 0.000000 0.007924 25 H -0.003575 0.000116 -0.000004 -0.000002 -0.000140 0.005024 26 H -0.003575 0.000116 -0.000004 -0.000002 -0.000140 0.005024 13 14 15 16 17 18 1 C 0.005882 -0.000008 -0.000000 0.000000 0.000000 0.000000 2 C -0.000118 0.000000 -0.000000 0.000000 0.000000 0.000000 3 H 0.000023 0.000000 -0.000000 -0.000000 -0.000000 0.000000 4 H 0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 H 0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 6 O -0.007625 -0.000032 -0.000000 -0.000000 0.000000 -0.000000 7 C -0.046681 0.002993 0.000214 0.000004 0.000000 -0.000000 8 C 0.004805 0.000264 0.005172 -0.000088 0.000000 -0.000000 9 C 0.000803 0.005905 -0.056640 0.005040 -0.000415 0.000003 10 C 0.003151 -0.025358 0.229835 -0.025039 0.005397 -0.000083 11 C -0.036410 0.337118 -0.064343 -0.003667 0.000452 -0.000005 12 C 0.353387 -0.037170 0.005506 0.000456 0.000006 -0.000000 13 H 0.587769 -0.005222 -0.000103 -0.000003 -0.000000 0.000000 14 H -0.005222 0.518769 -0.012827 0.002535 0.000526 0.000001 15 N -0.000103 -0.012827 7.282189 0.240491 -0.129662 0.004794 16 C -0.000003 0.002535 0.240491 4.335391 0.340471 -0.020493 17 C -0.000000 0.000526 -0.129662 0.340471 5.345825 0.358421 18 H 0.000000 0.000001 0.004794 -0.020493 0.358421 0.501157 19 H 0.000000 -0.000015 0.002951 -0.023005 0.352189 -0.020391 20 H 0.000000 -0.000015 0.002951 -0.023005 0.352189 -0.020391 21 O -0.000007 0.026888 -0.091519 0.599238 -0.075109 0.005444 22 H 0.000003 -0.000187 0.295594 -0.022438 0.002242 -0.000176 23 H 0.000015 -0.000162 -0.009935 0.000111 -0.000006 0.000000 24 H -0.000170 0.000010 -0.000085 0.000001 -0.000000 0.000000 25 H 0.002168 -0.000000 0.000000 0.000000 0.000000 -0.000000 26 H 0.002168 -0.000000 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 0.000000 0.000000 0.000003 -0.000331 2 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000021 3 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 4 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000010 5 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000010 6 O 0.000000 0.000000 0.000000 -0.000000 -0.000059 0.000329 7 C -0.000000 -0.000000 -0.000001 -0.000007 0.004215 -0.035173 8 C -0.000000 -0.000000 -0.000005 -0.000002 -0.035792 0.343959 9 C 0.000003 0.000003 0.000323 -0.005593 0.344060 -0.042243 10 C -0.000074 -0.000074 -0.003700 -0.028350 -0.047528 0.004197 11 C -0.000014 -0.000014 -0.008579 0.005334 0.006510 0.000000 12 C -0.000000 -0.000000 0.000826 -0.000038 0.000183 0.007924 13 H 0.000000 0.000000 -0.000007 0.000003 0.000015 -0.000170 14 H -0.000015 -0.000015 0.026888 -0.000187 -0.000162 0.000010 15 N 0.002951 0.002951 -0.091519 0.295594 -0.009935 -0.000085 16 C -0.023005 -0.023005 0.599238 -0.022438 0.000111 0.000001 17 C 0.352189 0.352189 -0.075109 0.002242 -0.000006 -0.000000 18 H -0.020391 -0.020391 0.005444 -0.000176 0.000000 0.000000 19 H 0.546679 -0.029112 0.001173 0.000765 -0.000005 0.000000 20 H -0.029112 0.546679 0.001173 0.000765 -0.000005 0.000000 21 O 0.001173 0.001173 8.031387 0.003433 0.000004 -0.000000 22 H 0.000765 0.000765 0.003433 0.413864 0.008856 -0.000018 23 H -0.000005 -0.000005 0.000004 0.008856 0.616976 -0.006878 24 H 0.000000 0.000000 -0.000000 -0.000018 -0.006878 0.591524 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000031 26 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000031 25 26 1 C 0.362328 0.362328 2 C -0.038241 -0.038241 3 H -0.000051 -0.000051 4 H 0.005493 -0.006696 5 H -0.006696 0.005493 6 O -0.038919 -0.038919 7 C -0.003575 -0.003575 8 C 0.000116 0.000116 9 C -0.000004 -0.000004 10 C -0.000002 -0.000002 11 C -0.000140 -0.000140 12 C 0.005024 0.005024 13 H 0.002168 0.002168 14 H -0.000000 -0.000000 15 N 0.000000 0.000000 16 C 0.000000 0.000000 17 C 0.000000 0.000000 18 H -0.000000 -0.000000 19 H -0.000000 0.000000 20 H 0.000000 -0.000000 21 O -0.000000 -0.000000 22 H -0.000000 -0.000000 23 H -0.000000 -0.000000 24 H 0.000031 0.000031 25 H 0.631961 -0.059899 26 H -0.059899 0.631961 Mulliken charges: 1 1 C -0.027812 2 C -0.456623 3 H 0.148039 4 H 0.162607 5 H 0.162607 6 O -0.523271 7 C 0.385294 8 C -0.180576 9 C -0.198667 10 C 0.352398 11 C -0.173919 12 C -0.210657 13 H 0.136153 14 H 0.185988 15 N -0.704583 16 C 0.594001 17 C -0.552526 18 H 0.191718 19 H 0.168854 20 H 0.168854 21 O -0.490969 22 H 0.325952 23 H 0.119436 24 H 0.136891 25 H 0.140405 26 H 0.140405 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252999 2 C 0.016630 6 O -0.523271 7 C 0.385294 8 C -0.043685 9 C -0.079231 10 C 0.352398 11 C 0.012069 12 C -0.074503 15 N -0.378631 16 C 0.594001 17 C -0.023100 21 O -0.490969 Electronic spatial extent (au): = 3868.2407 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0494 Y= 1.9943 Z= -0.0000 Tot= 2.2535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8581 YY= -85.7535 ZZ= -78.6848 XY= 2.2175 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.2407 YY= -13.6547 ZZ= -6.5860 XY= 2.2175 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.0396 YYY= 30.2175 ZZZ= -0.0000 XYY= -4.3400 XXY= -6.9598 XXZ= -0.0000 XZZ= 0.1922 YZZ= -3.0149 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3016.1803 YYYY= -1637.8367 ZZZZ= -96.1820 XXXY= 731.4624 XXXZ= -0.0000 YYYX= 903.4360 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -797.0082 XXZZ= -584.9608 YYZZ= -271.8912 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 277.0611 N-N= 7.480921437097D+02 E-N=-2.878622138473D+03 KE= 5.885262372597D+02 Symmetry A' KE= 5.644218412114D+02 Symmetry A" KE= 2.410439604831D+01 B after Tr= -0.091595 0.000000 0.048118 Rot= 0.999997 0.000000 -0.002636 -0.000000 Ang= -0.30 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,7,B11,8,A10,9,D9,0 H,12,B12,7,A11,8,D10,0 H,11,B13,12,A12,7,D11,0 N,10,B14,9,A13,8,D12,0 C,15,B15,10,A14,9,D13,0 C,16,B16,15,A15,10,D14,0 H,17,B17,16,A16,15,D15,0 H,17,B18,16,A17,15,D16,0 H,17,B19,16,A18,15,D17,0 O,16,B20,17,A19,18,D18,0 H,15,B21,10,A20,9,D19,0 H,9,B22,10,A21,11,D20,0 H,8,B23,9,A22,10,D21,0 H,1,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.51897886 B2=1.09534106 B3=1.09454597 B4=1.09454597 B5=1.42572515 B6=1.36735995 B7=1.40194807 B8=1.38677334 B9=1.40525933 B10=1.39917172 B11=1.39834822 B12=1.0839784 B13=1.08084742 B14=1.41473698 B15=1.37708556 B16=1.52529223 B17=1.09037259 B18=1.09670838 B19=1.09670838 B20=1.22324595 B21=1.01128939 B22=1.08872005 B23=1.0854449 B24=1.09976847 B25=1.09976847 A1=110.13422091 A2=110.61239404 A3=110.61239404 A4=107.55497793 A5=118.54199817 A6=115.86812633 A7=120.26584753 A8=120.98135346 A9=118.79024053 A10=119.00572113 A11=120.86343677 A12=120.42215613 A13=117.54842236 A14=129.13170826 A15=113.5375871 A16=108.35240132 A17=111.27580355 A18=111.27580355 A19=122.37179943 A20=114.76022465 A21=119.80018211 A22=120.96303447 A23=110.87289506 A24=110.87289506 D1=119.97452895 D2=-119.97452895 D3=180. D4=180. D5=180. D6=180. D7=0. D8=0. D9=0. D10=180. D11=180. D12=180. D13=180. D14=180. D15=180. D16=-60.16650048 D17=60.16650048 D18=0. D19=0. D20=180. D21=180. D22=59.82213826 D23=-59.82213826 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C10H13N1O2\BESSELMAN\24-Dec- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H13O2N phenac etin isomer 2\\0,1\C,-0.1172199806,0.,-0.0403094491\C,-0.3158590777,0. ,1.4656252417\H,0.6544071072,0.,1.9739121443\H,-0.8736975713,0.8874506 182,1.7807101402\H,-0.8736975713,-0.8874506182,1.7807101402\O,-1.40863 76137,0.,-0.6444060396\C,-1.4914660988,0.,-2.0092549951\C,-2.787675621 2,0.,-2.5433891139\C,-2.9775743915,0.,-3.9170989692\C,-1.8832008195,0. ,-4.798631879\C,-0.5892101648,0.,-4.2664010119\C,-0.3986130788,0.,-2.8 81636807\H,0.616470237,0.,-2.5013539599\H,0.2594921487,0.,-4.93568087\ N,-2.1604977655,0.,-6.18592677\C,-1.2833625421,0.,-7.2475285932\C,-1.9 734011562,0.,-8.6078091096\H,-1.2057630733,0.,-9.3821760451\H,-2.60683 78762,-0.8865259776,-8.7327046022\H,-2.6068378762,0.8865259776,-8.7327 046022\O,-0.0656954673,0.,-7.1308343759\H,-3.1440231658,0.,-6.42126484 05\H,-3.9915943501,0.,-4.3134257016\H,-3.6332050271,0.,-1.8627492235\H ,0.4461431433,-0.8883233517,-0.3612366989\H,0.4461431433,0.8883233517, -0.3612366989\\Version=ES64L-G16RevC.01\State=1-A'\HF=-594.1058439\RMS D=8.125e-09\RMSF=1.913e-05\Dipole=-0.8746372,0.,0.1452212\Quadrupole=0 .63929,-4.8965388,4.2572488,0.,12.5781604,0.\PG=CS [SG(C10H7N1O2),X(H6 )]\\@ The archive entry for this job was punched. We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 28 minutes 24.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:38:12 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556295/Gau-25078.chk" ----------------------------- C10H13O2N phenacetin isomer 2 ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1172199806,0.,-0.0403094491 C,0,-0.3158590777,0.,1.4656252417 H,0,0.6544071072,0.,1.9739121443 H,0,-0.8736975713,0.8874506182,1.7807101402 H,0,-0.8736975713,-0.8874506182,1.7807101402 O,0,-1.4086376137,0.,-0.6444060396 C,0,-1.4914660988,0.,-2.0092549951 C,0,-2.7876756212,0.,-2.5433891139 C,0,-2.9775743915,0.,-3.9170989692 C,0,-1.8832008195,0.,-4.798631879 C,0,-0.5892101648,0.,-4.2664010119 C,0,-0.3986130788,0.,-2.881636807 H,0,0.616470237,0.,-2.5013539599 H,0,0.2594921487,0.,-4.93568087 N,0,-2.1604977655,0.,-6.18592677 C,0,-1.2833625421,0.,-7.2475285932 C,0,-1.9734011562,0.,-8.6078091096 H,0,-1.2057630733,0.,-9.3821760451 H,0,-2.6068378762,-0.8865259776,-8.7327046022 H,0,-2.6068378762,0.8865259776,-8.7327046022 O,0,-0.0656954673,0.,-7.1308343759 H,0,-3.1440231658,0.,-6.4212648405 H,0,-3.9915943501,0.,-4.3134257016 H,0,-3.6332050271,0.,-1.8627492235 H,0,0.4461431433,-0.8883233517,-0.3612366989 H,0,0.4461431433,0.8883233517,-0.3612366989 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.519 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4257 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.0998 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.0998 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0953 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0945 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0945 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3674 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4019 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.3983 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.3868 calculate D2E/DX2 analytically ! ! R12 R(8,24) 1.0854 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.4053 calculate D2E/DX2 analytically ! ! R14 R(9,23) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3992 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.4147 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3978 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.084 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3771 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.0113 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.5253 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.2232 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0904 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.0967 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0967 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.555 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 110.8729 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 110.8729 calculate D2E/DX2 analytically ! ! A4 A(6,1,25) 109.8985 calculate D2E/DX2 analytically ! ! A5 A(6,1,26) 109.8985 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 107.7508 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.1342 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.6124 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.6124 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.5343 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.5343 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.347 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 118.542 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 115.8681 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 125.1262 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 119.0057 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 120.2658 calculate D2E/DX2 analytically ! ! A18 A(7,8,24) 118.7711 calculate D2E/DX2 analytically ! ! A19 A(9,8,24) 120.963 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 120.9814 calculate D2E/DX2 analytically ! ! A21 A(8,9,23) 119.2185 calculate D2E/DX2 analytically ! ! A22 A(10,9,23) 119.8002 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 118.7902 calculate D2E/DX2 analytically ! ! A24 A(9,10,15) 117.5484 calculate D2E/DX2 analytically ! ! A25 A(11,10,15) 123.6613 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 120.1947 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 119.3831 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 120.4222 calculate D2E/DX2 analytically ! ! A29 A(7,12,11) 120.7621 calculate D2E/DX2 analytically ! ! A30 A(7,12,13) 120.8634 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 118.3744 calculate D2E/DX2 analytically ! ! A32 A(10,15,16) 129.1317 calculate D2E/DX2 analytically ! ! A33 A(10,15,22) 114.7602 calculate D2E/DX2 analytically ! ! A34 A(16,15,22) 116.1081 calculate D2E/DX2 analytically ! ! A35 A(15,16,17) 113.5376 calculate D2E/DX2 analytically ! ! A36 A(15,16,21) 124.0906 calculate D2E/DX2 analytically ! ! A37 A(17,16,21) 122.3718 calculate D2E/DX2 analytically ! ! A38 A(16,17,18) 108.3524 calculate D2E/DX2 analytically ! ! A39 A(16,17,19) 111.2758 calculate D2E/DX2 analytically ! ! A40 A(16,17,20) 111.2758 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 109.0108 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 109.0108 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 107.8704 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.0255 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.0255 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,3) 59.8221 calculate D2E/DX2 analytically ! ! D5 D(25,1,2,4) 179.7967 calculate D2E/DX2 analytically ! ! D6 D(25,1,2,5) -60.1524 calculate D2E/DX2 analytically ! ! D7 D(26,1,2,3) -59.8221 calculate D2E/DX2 analytically ! ! D8 D(26,1,2,4) 60.1524 calculate D2E/DX2 analytically ! ! D9 D(26,1,2,5) -179.7967 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(25,1,6,7) -59.2071 calculate D2E/DX2 analytically ! ! D12 D(26,1,6,7) 59.2071 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,24) 0.0 calculate D2E/DX2 analytically ! ! D17 D(12,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(12,7,8,24) 180.0 calculate D2E/DX2 analytically ! ! D19 D(6,7,12,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(6,7,12,13) 0.0 calculate D2E/DX2 analytically ! ! D21 D(8,7,12,11) 0.0 calculate D2E/DX2 analytically ! ! D22 D(8,7,12,13) 180.0 calculate D2E/DX2 analytically ! ! D23 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D24 D(7,8,9,23) 180.0 calculate D2E/DX2 analytically ! ! D25 D(24,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D26 D(24,8,9,23) 0.0 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,15) 180.0 calculate D2E/DX2 analytically ! ! D29 D(23,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D30 D(23,9,10,15) 0.0 calculate D2E/DX2 analytically ! ! D31 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,14) 180.0 calculate D2E/DX2 analytically ! ! D33 D(15,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D34 D(15,10,11,14) 0.0 calculate D2E/DX2 analytically ! ! D35 D(9,10,15,16) 180.0 calculate D2E/DX2 analytically ! ! D36 D(9,10,15,22) 0.0 calculate D2E/DX2 analytically ! ! D37 D(11,10,15,16) 0.0 calculate D2E/DX2 analytically ! ! D38 D(11,10,15,22) 180.0 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,7) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,7) 180.0 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D43 D(10,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D44 D(10,15,16,21) 0.0 calculate D2E/DX2 analytically ! ! D45 D(22,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D46 D(22,15,16,21) 180.0 calculate D2E/DX2 analytically ! ! D47 D(15,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D48 D(15,16,17,19) -60.1665 calculate D2E/DX2 analytically ! ! D49 D(15,16,17,20) 60.1665 calculate D2E/DX2 analytically ! ! D50 D(21,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D51 D(21,16,17,19) 119.8335 calculate D2E/DX2 analytically ! ! D52 D(21,16,17,20) -119.8335 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117220 -0.000000 -0.040309 2 6 0 -0.315859 -0.000000 1.465625 3 1 0 0.654407 -0.000000 1.973912 4 1 0 -0.873698 0.887451 1.780710 5 1 0 -0.873698 -0.887451 1.780710 6 8 0 -1.408638 0.000000 -0.644406 7 6 0 -1.491466 0.000000 -2.009255 8 6 0 -2.787676 0.000000 -2.543389 9 6 0 -2.977574 0.000000 -3.917099 10 6 0 -1.883201 0.000000 -4.798632 11 6 0 -0.589210 -0.000000 -4.266401 12 6 0 -0.398613 -0.000000 -2.881637 13 1 0 0.616470 -0.000000 -2.501354 14 1 0 0.259492 -0.000000 -4.935681 15 7 0 -2.160498 0.000000 -6.185927 16 6 0 -1.283363 0.000000 -7.247529 17 6 0 -1.973401 0.000000 -8.607809 18 1 0 -1.205763 -0.000000 -9.382176 19 1 0 -2.606838 -0.886526 -8.732705 20 1 0 -2.606838 0.886526 -8.732705 21 8 0 -0.065695 -0.000000 -7.130834 22 1 0 -3.144023 0.000000 -6.421265 23 1 0 -3.991594 0.000000 -4.313426 24 1 0 -3.633205 0.000000 -1.862749 25 1 0 0.446143 -0.888323 -0.361237 26 1 0 0.446143 0.888323 -0.361237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518979 0.000000 3 H 2.156965 1.095341 0.000000 4 H 2.162392 1.094546 1.777639 0.000000 5 H 2.162392 1.094546 1.777639 1.774901 0.000000 6 O 1.425725 2.376215 3.333428 2.637218 2.637218 7 C 2.401104 3.668357 4.524422 3.941198 3.941198 8 C 3.660156 4.709785 5.679256 4.811311 4.811311 9 C 4.817792 6.004869 6.920643 6.138314 6.138314 10 C 5.075463 6.457358 7.232344 6.715237 6.715237 11 C 4.252367 5.738540 6.363025 6.118501 6.118501 12 C 2.855227 4.348050 4.968421 4.769775 4.769775 13 H 2.568081 4.075066 4.475427 4.619983 4.619983 14 H 4.909845 6.427110 6.920869 6.868886 6.868886 15 N 6.476388 7.870765 8.631724 8.118542 8.118542 16 C 7.300952 8.766705 9.422840 9.080996 9.080996 17 C 8.766268 10.208894 10.903128 10.484190 10.484190 18 H 9.405073 10.884242 11.507431 11.203029 11.203029 19 H 9.085255 10.490016 11.227346 10.801975 10.655312 20 H 9.085255 10.490016 11.227346 10.655312 10.801975 21 O 7.090712 8.600099 9.133179 8.992000 8.992000 22 H 7.062445 8.378636 9.214503 8.556538 8.556538 23 H 5.768041 6.848975 7.817669 6.902705 6.902705 24 H 3.960232 4.699240 5.753572 4.655883 4.655883 25 H 1.099768 2.169606 2.507072 3.079495 2.515933 26 H 1.099768 2.169606 2.507072 2.515933 3.079495 6 7 8 9 10 6 O 0.000000 7 C 1.367360 0.000000 8 C 2.346888 1.401948 0.000000 9 C 3.629336 2.418344 1.386773 0.000000 10 C 4.181244 2.816750 2.429855 1.405259 0.000000 11 C 3.713531 2.430797 2.793210 2.413772 1.399172 12 C 2.454659 1.398348 2.412889 2.779069 2.424638 13 H 2.747602 2.164615 3.404405 3.862835 3.394973 14 H 4.604096 3.410253 3.874054 3.393539 2.147071 15 N 5.592293 4.229916 3.696138 2.411471 1.414737 16 C 6.604311 5.242406 4.938814 3.736591 2.521290 17 C 7.983404 6.616130 6.118842 4.796991 3.810245 18 H 8.740125 7.378455 7.019363 5.745118 4.633336 19 H 8.224487 6.872755 6.255098 4.910543 4.097134 20 H 8.224487 6.872755 6.255098 4.910543 4.097134 21 O 6.623990 5.316333 5.334213 4.336719 2.956771 22 H 6.031887 4.711345 3.894214 2.509692 2.054899 23 H 4.487022 3.399977 2.140666 1.088720 2.163504 24 H 2.536348 2.146744 1.085445 2.156433 3.417883 25 H 2.075937 2.694330 4.001061 5.015488 5.089738 26 H 2.075937 2.694330 4.001061 5.015488 5.089738 11 12 13 14 15 11 C 0.000000 12 C 1.397819 0.000000 13 H 2.137535 1.083978 0.000000 14 H 1.080847 2.156896 2.460362 0.000000 15 N 2.480630 3.744672 4.613852 2.723870 0.000000 16 C 3.060877 4.454637 5.112293 2.779396 1.377086 17 C 4.556732 5.938771 6.632965 4.297713 2.429098 18 H 5.152795 6.550458 7.118023 4.681698 3.335795 19 H 4.980423 6.316421 7.071448 4.839335 2.733354 20 H 4.980423 6.316421 7.071448 4.839335 2.733354 21 O 2.911880 4.262219 4.679470 2.219109 2.298053 22 H 3.342231 4.479536 5.432036 3.713607 1.011289 23 H 3.402709 3.867756 4.951552 4.296387 2.619003 24 H 3.878588 3.391271 4.297389 4.959435 4.567136 25 H 4.136591 2.802704 2.323409 4.663636 6.442881 26 H 4.136591 2.802704 2.323409 4.663636 6.442881 16 17 18 19 20 16 C 0.000000 17 C 1.525292 0.000000 18 H 2.136057 1.090373 0.000000 19 H 2.177903 1.096708 1.780661 0.000000 20 H 2.177903 1.096708 1.780661 1.773052 0.000000 21 O 1.223246 2.412632 2.523548 3.131984 3.131984 22 H 2.035871 2.480188 3.538905 2.533229 2.533229 23 H 3.992929 4.744980 5.783864 4.715242 4.715242 24 H 5.875169 6.946278 7.901535 7.002546 7.002546 25 H 7.155510 8.639981 9.213862 8.910790 9.085827 26 H 7.155510 8.639981 9.213862 9.085827 8.910790 21 22 23 24 25 21 O 0.000000 22 H 3.159049 0.000000 23 H 4.832233 2.271863 0.000000 24 H 6.362377 4.584688 2.476743 0.000000 25 H 6.846791 7.099461 6.008530 4.436749 0.000000 26 H 6.846791 7.099461 6.008530 4.436749 1.776647 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.652305 1.265690 -0.000000 2 6 0 -4.732088 2.334036 -0.000000 3 1 0 -5.723420 1.868167 -0.000000 4 1 0 -4.646007 2.968900 0.887451 5 1 0 -4.646007 2.968900 -0.887451 6 8 0 -2.390556 1.929530 0.000000 7 6 0 -1.253081 1.170701 0.000000 8 6 0 -0.044178 1.880639 0.000000 9 6 0 1.165064 1.201761 0.000000 10 6 0 1.206045 -0.202900 0.000000 11 6 0 0.000000 -0.912221 -0.000000 12 6 0 -1.218471 -0.227219 -0.000000 13 1 0 -2.134902 -0.806153 -0.000000 14 1 0 0.020340 -1.992877 -0.000000 15 7 0 2.478928 -0.820355 0.000000 16 6 0 2.794661 -2.160757 0.000000 17 6 0 4.295453 -2.433041 0.000000 18 1 0 4.448508 -3.512618 0.000000 19 1 0 4.777767 -2.003840 -0.886526 20 1 0 4.777767 -2.003840 0.886526 21 8 0 1.965812 -3.060390 -0.000000 22 1 0 3.260805 -0.178970 0.000000 23 1 0 2.093635 1.770152 0.000000 24 1 0 -0.075486 2.965632 0.000000 25 1 0 -3.737069 0.622893 -0.888323 26 1 0 -3.737069 0.622893 0.888323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8667798 0.3055389 0.2775555 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 748.0921437097 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.16D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/556295/Gau-25078.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -594.105843928 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 221 NBasis= 221 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 221 NOA= 48 NOB= 48 NVA= 173 NVB= 173 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 72. 72 vectors produced by pass 0 Test12= 1.15D-14 1.39D-09 XBig12= 1.64D+02 8.08D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.15D-14 1.39D-09 XBig12= 3.61D+01 1.59D+00. 72 vectors produced by pass 2 Test12= 1.15D-14 1.39D-09 XBig12= 2.72D-01 5.56D-02. 72 vectors produced by pass 3 Test12= 1.15D-14 1.39D-09 XBig12= 6.77D-04 3.70D-03. 72 vectors produced by pass 4 Test12= 1.15D-14 1.39D-09 XBig12= 8.82D-07 9.85D-05. 56 vectors produced by pass 5 Test12= 1.15D-14 1.39D-09 XBig12= 8.07D-10 2.80D-06. 4 vectors produced by pass 6 Test12= 1.15D-14 1.39D-09 XBig12= 5.83D-13 8.68D-08. 2 vectors produced by pass 7 Test12= 1.15D-14 1.39D-09 XBig12= 4.60D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 422 with 72 vectors. Isotropic polarizability for W= 0.000000 121.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17006 -19.11500 -14.37300 -10.29209 -10.24141 Alpha occ. eigenvalues -- -10.23994 -10.22739 -10.19439 -10.19222 -10.18458 Alpha occ. eigenvalues -- -10.18390 -10.18293 -10.18039 -1.05645 -1.03352 Alpha occ. eigenvalues -- -0.93662 -0.84285 -0.77643 -0.75041 -0.74414 Alpha occ. eigenvalues -- -0.70974 -0.64251 -0.62741 -0.59235 -0.56756 Alpha occ. eigenvalues -- -0.53705 -0.52516 -0.48121 -0.48040 -0.45640 Alpha occ. eigenvalues -- -0.45226 -0.44198 -0.42124 -0.41751 -0.40138 Alpha occ. eigenvalues -- -0.40010 -0.39706 -0.39063 -0.38567 -0.37927 Alpha occ. eigenvalues -- -0.35544 -0.35477 -0.32463 -0.32175 -0.27755 Alpha occ. eigenvalues -- -0.24860 -0.24827 -0.19671 Alpha virt. eigenvalues -- 0.00013 0.00281 0.05251 0.06920 0.09899 Alpha virt. eigenvalues -- 0.10258 0.12289 0.13428 0.14124 0.15014 Alpha virt. eigenvalues -- 0.15724 0.16549 0.16994 0.18029 0.18309 Alpha virt. eigenvalues -- 0.18502 0.19327 0.20638 0.21679 0.23450 Alpha virt. eigenvalues -- 0.25636 0.26851 0.30151 0.32654 0.33741 Alpha virt. eigenvalues -- 0.34555 0.38072 0.40761 0.49054 0.50072 Alpha virt. eigenvalues -- 0.51609 0.51801 0.53673 0.54046 0.54563 Alpha virt. eigenvalues -- 0.55353 0.56331 0.57116 0.58040 0.58744 Alpha virt. eigenvalues -- 0.59037 0.59487 0.59503 0.61490 0.63551 Alpha virt. eigenvalues -- 0.63952 0.64765 0.65105 0.67183 0.68143 Alpha virt. eigenvalues -- 0.70523 0.73019 0.73403 0.77273 0.78797 Alpha virt. eigenvalues -- 0.81579 0.82369 0.83035 0.85333 0.85960 Alpha virt. eigenvalues -- 0.86299 0.86524 0.87991 0.88166 0.89324 Alpha virt. eigenvalues -- 0.89962 0.90723 0.92726 0.93427 0.94556 Alpha virt. eigenvalues -- 0.95194 0.97231 0.98287 0.99806 1.00992 Alpha virt. eigenvalues -- 1.03937 1.04238 1.08497 1.11173 1.14072 Alpha virt. eigenvalues -- 1.16589 1.19368 1.23090 1.24989 1.26316 Alpha virt. eigenvalues -- 1.29885 1.31169 1.32846 1.35903 1.37020 Alpha virt. eigenvalues -- 1.38411 1.41917 1.44227 1.45362 1.47527 Alpha virt. eigenvalues -- 1.48009 1.48241 1.51312 1.51729 1.52799 Alpha virt. eigenvalues -- 1.58797 1.66117 1.68487 1.73555 1.78369 Alpha virt. eigenvalues -- 1.80359 1.80817 1.81382 1.82734 1.84544 Alpha virt. eigenvalues -- 1.87522 1.87767 1.89893 1.90451 1.93110 Alpha virt. eigenvalues -- 1.94416 1.95809 1.97770 1.99087 2.01987 Alpha virt. eigenvalues -- 2.05842 2.05998 2.08778 2.11827 2.12271 Alpha virt. eigenvalues -- 2.13812 2.15023 2.16696 2.16999 2.20098 Alpha virt. eigenvalues -- 2.24838 2.26656 2.29098 2.31367 2.33900 Alpha virt. eigenvalues -- 2.35269 2.36546 2.37287 2.38948 2.44150 Alpha virt. eigenvalues -- 2.44501 2.52122 2.55259 2.59137 2.60462 Alpha virt. eigenvalues -- 2.63762 2.65661 2.69969 2.70312 2.72040 Alpha virt. eigenvalues -- 2.78816 2.78951 2.83871 2.90298 2.96635 Alpha virt. eigenvalues -- 3.00267 3.02925 3.15282 3.31090 3.44672 Alpha virt. eigenvalues -- 4.03428 4.06853 4.10455 4.10843 4.12289 Alpha virt. eigenvalues -- 4.17383 4.21278 4.30897 4.33514 4.41561 Alpha virt. eigenvalues -- 4.44624 4.54944 4.80019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807107 0.384684 -0.027696 -0.030355 -0.030355 0.233639 2 C 0.384684 5.084184 0.361261 0.374428 0.374428 -0.048830 3 H -0.027696 0.361261 0.569724 -0.027114 -0.027114 0.003043 4 H -0.030355 0.374428 -0.027114 0.550145 -0.030422 0.001787 5 H -0.030355 0.374428 -0.027114 -0.030422 0.550145 0.001787 6 O 0.233639 -0.048830 0.003043 0.001787 0.001787 8.248096 7 C -0.035731 0.002853 -0.000075 0.000122 0.000122 0.275552 8 C 0.003562 -0.000203 0.000003 -0.000023 -0.000023 -0.053442 9 C -0.000103 0.000005 -0.000000 -0.000000 -0.000000 0.003478 10 C -0.000019 -0.000000 0.000000 0.000000 0.000000 0.000096 11 C 0.000568 -0.000005 -0.000000 0.000000 0.000000 0.003735 12 C -0.007690 0.000439 0.000010 0.000013 0.000013 -0.060446 13 H 0.005882 -0.000118 0.000023 0.000006 0.000006 -0.007625 14 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.000032 15 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 16 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 21 O 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000003 -0.000000 0.000000 -0.000000 -0.000000 -0.000059 24 H -0.000331 -0.000021 0.000001 0.000010 0.000010 0.000329 25 H 0.362328 -0.038241 -0.000051 0.005493 -0.006696 -0.038919 26 H 0.362328 -0.038241 -0.000051 -0.006696 0.005493 -0.038919 7 8 9 10 11 12 1 C -0.035731 0.003562 -0.000103 -0.000019 0.000568 -0.007690 2 C 0.002853 -0.000203 0.000005 -0.000000 -0.000005 0.000439 3 H -0.000075 0.000003 -0.000000 0.000000 -0.000000 0.000010 4 H 0.000122 -0.000023 -0.000000 0.000000 0.000000 0.000013 5 H 0.000122 -0.000023 -0.000000 0.000000 0.000000 0.000013 6 O 0.275552 -0.053442 0.003478 0.000096 0.003735 -0.060446 7 C 4.510329 0.538143 -0.018368 -0.036523 -0.001840 0.461707 8 C 0.538143 4.957110 0.531530 -0.014642 -0.040611 -0.059374 9 C -0.018368 0.531530 5.034537 0.500150 -0.058944 -0.044861 10 C -0.036523 -0.014642 0.500150 4.534671 0.566629 -0.015131 11 C -0.001840 -0.040611 -0.058944 0.566629 5.022789 0.445495 12 C 0.461707 -0.059374 -0.044861 -0.015131 0.445495 5.149352 13 H -0.046681 0.004805 0.000803 0.003151 -0.036410 0.353387 14 H 0.002993 0.000264 0.005905 -0.025358 0.337118 -0.037170 15 N 0.000214 0.005172 -0.056640 0.229835 -0.064343 0.005506 16 C 0.000004 -0.000088 0.005040 -0.025039 -0.003667 0.000456 17 C 0.000000 0.000000 -0.000415 0.005397 0.000452 0.000006 18 H -0.000000 -0.000000 0.000003 -0.000083 -0.000005 -0.000000 19 H -0.000000 -0.000000 0.000003 -0.000074 -0.000014 -0.000000 20 H -0.000000 -0.000000 0.000003 -0.000074 -0.000014 -0.000000 21 O -0.000001 -0.000005 0.000323 -0.003700 -0.008579 0.000826 22 H -0.000007 -0.000002 -0.005593 -0.028350 0.005334 -0.000038 23 H 0.004215 -0.035792 0.344061 -0.047528 0.006510 0.000183 24 H -0.035173 0.343959 -0.042243 0.004197 0.000000 0.007924 25 H -0.003575 0.000116 -0.000004 -0.000002 -0.000140 0.005024 26 H -0.003575 0.000116 -0.000004 -0.000002 -0.000140 0.005024 13 14 15 16 17 18 1 C 0.005882 -0.000008 -0.000000 0.000000 0.000000 0.000000 2 C -0.000118 0.000000 -0.000000 0.000000 0.000000 0.000000 3 H 0.000023 0.000000 -0.000000 -0.000000 -0.000000 0.000000 4 H 0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 H 0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 6 O -0.007625 -0.000032 -0.000000 -0.000000 0.000000 -0.000000 7 C -0.046681 0.002993 0.000214 0.000004 0.000000 -0.000000 8 C 0.004805 0.000264 0.005172 -0.000088 0.000000 -0.000000 9 C 0.000803 0.005905 -0.056640 0.005040 -0.000415 0.000003 10 C 0.003151 -0.025358 0.229835 -0.025039 0.005397 -0.000083 11 C -0.036410 0.337118 -0.064343 -0.003667 0.000452 -0.000005 12 C 0.353387 -0.037170 0.005506 0.000456 0.000006 -0.000000 13 H 0.587769 -0.005222 -0.000103 -0.000003 -0.000000 0.000000 14 H -0.005222 0.518769 -0.012827 0.002535 0.000526 0.000001 15 N -0.000103 -0.012827 7.282189 0.240491 -0.129662 0.004794 16 C -0.000003 0.002535 0.240491 4.335390 0.340471 -0.020493 17 C -0.000000 0.000526 -0.129662 0.340471 5.345826 0.358421 18 H 0.000000 0.000001 0.004794 -0.020493 0.358421 0.501158 19 H 0.000000 -0.000015 0.002951 -0.023005 0.352189 -0.020391 20 H 0.000000 -0.000015 0.002951 -0.023005 0.352189 -0.020391 21 O -0.000007 0.026888 -0.091519 0.599238 -0.075109 0.005444 22 H 0.000003 -0.000187 0.295594 -0.022438 0.002242 -0.000176 23 H 0.000015 -0.000162 -0.009935 0.000111 -0.000006 0.000000 24 H -0.000170 0.000010 -0.000085 0.000001 -0.000000 0.000000 25 H 0.002168 -0.000000 0.000000 0.000000 0.000000 -0.000000 26 H 0.002168 -0.000000 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 0.000000 0.000000 0.000003 -0.000331 2 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000021 3 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 4 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000010 5 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000010 6 O 0.000000 0.000000 0.000000 -0.000000 -0.000059 0.000329 7 C -0.000000 -0.000000 -0.000001 -0.000007 0.004215 -0.035173 8 C -0.000000 -0.000000 -0.000005 -0.000002 -0.035792 0.343959 9 C 0.000003 0.000003 0.000323 -0.005593 0.344061 -0.042243 10 C -0.000074 -0.000074 -0.003700 -0.028350 -0.047528 0.004197 11 C -0.000014 -0.000014 -0.008579 0.005334 0.006510 0.000000 12 C -0.000000 -0.000000 0.000826 -0.000038 0.000183 0.007924 13 H 0.000000 0.000000 -0.000007 0.000003 0.000015 -0.000170 14 H -0.000015 -0.000015 0.026888 -0.000187 -0.000162 0.000010 15 N 0.002951 0.002951 -0.091519 0.295594 -0.009935 -0.000085 16 C -0.023005 -0.023005 0.599238 -0.022438 0.000111 0.000001 17 C 0.352189 0.352189 -0.075109 0.002242 -0.000006 -0.000000 18 H -0.020391 -0.020391 0.005444 -0.000176 0.000000 0.000000 19 H 0.546679 -0.029112 0.001173 0.000765 -0.000005 0.000000 20 H -0.029112 0.546679 0.001173 0.000765 -0.000005 0.000000 21 O 0.001173 0.001173 8.031388 0.003433 0.000004 -0.000000 22 H 0.000765 0.000765 0.003433 0.413864 0.008856 -0.000018 23 H -0.000005 -0.000005 0.000004 0.008856 0.616976 -0.006878 24 H 0.000000 0.000000 -0.000000 -0.000018 -0.006878 0.591524 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000031 26 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000031 25 26 1 C 0.362328 0.362328 2 C -0.038241 -0.038241 3 H -0.000051 -0.000051 4 H 0.005493 -0.006696 5 H -0.006696 0.005493 6 O -0.038919 -0.038919 7 C -0.003575 -0.003575 8 C 0.000116 0.000116 9 C -0.000004 -0.000004 10 C -0.000002 -0.000002 11 C -0.000140 -0.000140 12 C 0.005024 0.005024 13 H 0.002168 0.002168 14 H -0.000000 -0.000000 15 N 0.000000 0.000000 16 C 0.000000 0.000000 17 C 0.000000 0.000000 18 H -0.000000 -0.000000 19 H -0.000000 0.000000 20 H 0.000000 -0.000000 21 O -0.000000 -0.000000 22 H -0.000000 -0.000000 23 H -0.000000 -0.000000 24 H 0.000031 0.000031 25 H 0.631961 -0.059899 26 H -0.059899 0.631961 Mulliken charges: 1 1 C -0.027812 2 C -0.456623 3 H 0.148039 4 H 0.162607 5 H 0.162607 6 O -0.523271 7 C 0.385295 8 C -0.180576 9 C -0.198667 10 C 0.352397 11 C -0.173920 12 C -0.210656 13 H 0.136153 14 H 0.185988 15 N -0.704583 16 C 0.594002 17 C -0.552526 18 H 0.191718 19 H 0.168854 20 H 0.168854 21 O -0.490970 22 H 0.325952 23 H 0.119437 24 H 0.136891 25 H 0.140405 26 H 0.140405 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252999 2 C 0.016630 6 O -0.523271 7 C 0.385295 8 C -0.043685 9 C -0.079231 10 C 0.352397 11 C 0.012068 12 C -0.074503 15 N -0.378631 16 C 0.594002 17 C -0.023100 21 O -0.490970 APT charges: 1 1 C 0.643615 2 C 0.058116 3 H -0.025584 4 H -0.007778 5 H -0.007778 6 O -1.017541 7 C 0.630115 8 C -0.106963 9 C -0.018378 10 C 0.364924 11 C -0.053997 12 C -0.125048 13 H 0.036316 14 H 0.107407 15 N -0.886489 16 C 1.131133 17 C -0.074560 18 H 0.019610 19 H -0.008842 20 H -0.008842 21 O -0.711627 22 H 0.168106 23 H 0.008774 24 H 0.038283 25 H -0.076487 26 H -0.076487 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.490641 2 C 0.016977 6 O -1.017541 7 C 0.630115 8 C -0.068680 9 C -0.009604 10 C 0.364924 11 C 0.053410 12 C -0.088731 15 N -0.718382 16 C 1.131133 17 C -0.072634 21 O -0.711627 Electronic spatial extent (au): = 3868.2407 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0494 Y= 1.9943 Z= 0.0000 Tot= 2.2535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8581 YY= -85.7535 ZZ= -78.6848 XY= 2.2175 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.2407 YY= -13.6547 ZZ= -6.5860 XY= 2.2175 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.0396 YYY= 30.2175 ZZZ= 0.0000 XYY= -4.3400 XXY= -6.9598 XXZ= -0.0000 XZZ= 0.1922 YZZ= -3.0149 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3016.1803 YYYY= -1637.8367 ZZZZ= -96.1820 XXXY= 731.4624 XXXZ= -0.0000 YYYX= 903.4360 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -797.0082 XXZZ= -584.9607 YYZZ= -271.8912 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 277.0611 N-N= 7.480921437097D+02 E-N=-2.878622144829D+03 KE= 5.885262400639D+02 Symmetry A' KE= 5.644218430208D+02 Symmetry A" KE= 2.410439704311D+01 Exact polarizability: 170.733 -30.483 134.637 -0.000 0.000 59.867 Approx polarizability: 224.103 -15.445 219.584 -0.000 0.000 88.638 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -70.8486 -3.0033 -1.8388 -0.0003 0.0006 0.0012 Low frequencies --- 2.4209 40.9267 52.4256 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.8941486 17.5199429 127.1939870 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 -- -70.8482 40.9262 52.4255 Red. masses -- 1.0688 3.5357 4.8331 Frc consts -- 0.0032 0.0035 0.0078 IR Inten -- 0.1106 0.6304 10.2486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.00 -0.00 -0.09 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.27 0.00 0.00 -0.09 3 1 0.00 -0.00 -0.00 0.00 -0.00 0.34 0.00 0.00 -0.28 4 1 0.00 -0.00 -0.00 0.11 -0.09 0.33 -0.12 -0.11 -0.00 5 1 -0.00 0.00 -0.00 -0.11 0.09 0.33 0.12 0.11 -0.00 6 8 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 -0.00 0.16 7 6 0.00 0.00 -0.00 0.00 0.00 -0.10 -0.00 -0.00 0.08 8 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.15 9 6 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.07 10 6 0.00 0.00 0.02 0.00 -0.00 -0.09 0.00 0.00 -0.08 11 6 0.00 0.00 0.00 -0.00 0.00 -0.20 0.00 -0.00 -0.15 12 6 0.00 0.00 -0.01 0.00 0.00 -0.21 -0.00 -0.00 -0.07 13 1 0.00 0.00 -0.02 -0.00 0.00 -0.30 0.00 -0.00 -0.12 14 1 0.00 0.00 -0.00 -0.00 0.00 -0.27 0.00 -0.00 -0.24 15 7 0.00 -0.00 0.05 -0.00 -0.00 -0.04 0.00 0.00 -0.20 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.07 0.00 0.00 0.03 17 6 -0.00 -0.00 -0.04 -0.00 0.00 0.19 0.00 -0.00 -0.15 18 1 -0.00 -0.00 0.50 -0.00 0.00 0.32 -0.00 -0.00 -0.10 19 1 -0.15 -0.47 -0.35 0.05 -0.10 0.18 -0.11 -0.05 -0.23 20 1 0.15 0.47 -0.35 -0.05 0.10 0.18 0.11 0.05 -0.23 21 8 -0.00 0.00 -0.02 -0.00 0.00 0.05 -0.00 0.00 0.34 22 1 0.00 -0.00 0.07 -0.00 -0.00 0.01 0.00 0.00 -0.39 23 1 -0.00 0.00 0.03 -0.00 -0.00 0.08 -0.00 0.00 0.14 24 1 -0.00 0.00 0.01 0.00 0.00 0.07 -0.00 -0.00 0.27 25 1 -0.00 0.00 -0.01 -0.11 0.08 -0.02 0.12 0.11 -0.19 26 1 0.00 -0.00 -0.01 0.11 -0.08 -0.02 -0.12 -0.11 -0.19 4 5 6 A" A' A" Frequencies -- 84.6724 107.2626 113.6193 Red. masses -- 3.8533 4.0169 1.7329 Frc consts -- 0.0163 0.0272 0.0132 IR Inten -- 0.5490 4.3153 0.9282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.05 -0.09 0.11 -0.00 -0.00 0.00 0.19 2 6 0.00 0.00 -0.12 0.07 0.28 0.00 0.00 0.00 -0.10 3 1 -0.00 0.00 -0.26 -0.01 0.44 -0.00 -0.00 0.00 0.16 4 1 -0.13 0.02 -0.12 0.17 0.26 -0.00 0.08 0.32 -0.33 5 1 0.13 -0.02 -0.12 0.17 0.26 0.00 -0.08 -0.32 -0.33 6 8 -0.00 -0.00 0.23 -0.02 -0.03 0.00 -0.00 -0.00 -0.05 7 6 -0.00 -0.00 0.10 -0.06 -0.09 -0.00 -0.00 -0.00 -0.01 8 6 -0.00 -0.00 -0.02 -0.06 -0.09 -0.00 -0.00 -0.00 0.06 9 6 -0.00 -0.00 -0.13 -0.06 -0.09 -0.00 -0.00 -0.00 0.06 10 6 -0.00 -0.00 -0.13 -0.06 -0.09 0.00 -0.00 -0.00 -0.01 11 6 -0.00 -0.00 -0.05 -0.06 -0.09 0.00 -0.00 -0.00 -0.07 12 6 -0.00 -0.00 0.07 -0.07 -0.09 0.00 -0.00 -0.00 -0.06 13 1 -0.00 -0.00 0.15 -0.08 -0.08 0.00 -0.00 -0.00 -0.10 14 1 -0.00 -0.00 -0.07 -0.05 -0.09 0.00 -0.00 -0.00 -0.11 15 7 -0.00 -0.00 -0.15 -0.03 -0.03 0.00 -0.00 -0.00 -0.02 16 6 0.00 0.00 -0.02 0.09 0.01 0.00 0.00 0.00 -0.00 17 6 0.00 0.00 0.26 0.12 0.17 -0.00 0.00 0.00 -0.00 18 1 0.00 0.00 0.55 0.25 0.19 -0.00 0.00 0.00 0.00 19 1 0.12 -0.22 0.22 0.07 0.23 0.00 0.00 -0.00 -0.00 20 1 -0.12 0.22 0.22 0.07 0.23 -0.00 -0.00 0.00 -0.00 21 8 0.00 -0.00 -0.12 0.17 -0.07 -0.00 0.00 -0.00 0.01 22 1 -0.00 0.00 -0.05 -0.08 0.03 0.00 -0.00 0.00 -0.02 23 1 -0.00 -0.00 -0.21 -0.06 -0.09 -0.00 -0.00 -0.00 0.13 24 1 -0.00 -0.00 -0.01 -0.06 -0.09 -0.00 -0.00 -0.00 0.11 25 1 0.13 -0.01 0.05 -0.17 0.13 -0.00 -0.05 -0.25 0.38 26 1 -0.13 0.01 0.05 -0.17 0.13 0.00 0.05 0.25 0.38 7 8 9 A" A' A" Frequencies -- 186.1520 189.0832 259.9611 Red. masses -- 5.3789 4.1205 1.1826 Frc consts -- 0.1098 0.0868 0.0471 IR Inten -- 0.8779 2.3124 0.7363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.11 -0.09 -0.05 -0.00 0.00 -0.00 -0.09 2 6 0.00 0.00 -0.05 0.10 0.16 0.00 0.00 -0.00 0.01 3 1 -0.00 0.00 -0.26 -0.00 0.39 0.00 0.00 0.00 0.59 4 1 -0.18 -0.02 -0.02 0.25 0.14 -0.00 0.40 0.26 -0.22 5 1 0.18 0.02 -0.02 0.25 0.14 0.00 -0.40 -0.26 -0.22 6 8 -0.00 -0.00 0.28 -0.04 -0.17 -0.00 0.00 -0.00 0.07 7 6 -0.00 -0.00 -0.06 -0.03 -0.13 0.00 0.00 0.00 0.02 8 6 -0.00 -0.00 -0.19 -0.08 -0.04 0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 -0.15 -0.02 0.07 0.00 0.00 0.00 -0.02 10 6 0.00 0.00 0.00 0.08 0.07 0.00 -0.00 0.00 -0.01 11 6 0.00 -0.00 -0.16 0.12 -0.02 0.00 -0.00 -0.00 -0.01 12 6 0.00 -0.00 -0.20 0.06 -0.12 0.00 0.00 0.00 0.00 13 1 0.00 -0.00 -0.22 0.10 -0.19 0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 -0.15 0.21 -0.01 0.00 -0.00 -0.00 -0.01 15 7 0.00 0.00 0.33 0.10 0.10 -0.00 -0.00 -0.00 0.02 16 6 -0.00 0.00 0.10 -0.01 0.08 -0.00 -0.00 -0.00 0.01 17 6 -0.00 -0.00 -0.11 -0.06 -0.15 0.00 -0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.32 -0.25 -0.17 0.00 0.00 0.00 -0.01 19 1 -0.12 0.16 -0.10 0.01 -0.23 -0.00 -0.01 0.01 -0.00 20 1 0.12 -0.16 -0.10 0.01 -0.23 0.00 0.01 -0.01 -0.00 21 8 -0.00 0.00 0.03 -0.12 0.18 -0.00 -0.00 -0.00 0.00 22 1 0.00 0.00 0.36 0.11 0.08 -0.00 -0.00 -0.00 0.02 23 1 -0.00 0.00 -0.17 -0.06 0.14 0.00 0.00 -0.00 -0.04 24 1 -0.00 -0.00 -0.22 -0.18 -0.05 0.00 0.00 0.00 -0.01 25 1 0.12 0.01 0.09 -0.18 -0.03 -0.00 0.05 0.10 -0.17 26 1 -0.12 -0.01 0.09 -0.18 -0.03 0.00 -0.05 -0.10 -0.17 10 11 12 A' A' A" Frequencies -- 273.6983 328.7331 382.1145 Red. masses -- 4.0675 5.4676 5.8978 Frc consts -- 0.1795 0.3481 0.5074 IR Inten -- 0.9098 1.8963 1.3216 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.11 0.00 0.11 0.14 -0.00 0.00 -0.00 0.03 2 6 0.25 -0.05 -0.00 -0.07 -0.05 -0.00 0.00 -0.00 -0.01 3 1 0.19 0.07 -0.00 0.04 -0.30 0.00 0.00 0.00 0.01 4 1 0.33 -0.06 -0.00 -0.24 -0.03 0.00 -0.00 0.04 -0.04 5 1 0.33 -0.06 0.00 -0.24 -0.03 -0.00 0.00 -0.04 -0.04 6 8 0.10 -0.06 -0.00 0.10 0.12 0.00 -0.00 0.00 0.19 7 6 0.07 -0.05 -0.00 0.00 -0.05 0.00 -0.00 0.00 -0.26 8 6 0.03 -0.01 -0.00 0.03 -0.13 -0.00 -0.00 0.00 -0.26 9 6 0.00 -0.02 0.00 -0.04 -0.20 -0.00 -0.00 -0.00 0.26 10 6 -0.08 -0.01 0.00 -0.08 -0.18 -0.00 -0.00 -0.00 0.27 11 6 -0.05 -0.06 0.00 -0.11 -0.16 -0.00 -0.00 0.00 0.18 12 6 -0.02 -0.05 -0.00 -0.09 -0.06 0.00 -0.00 0.00 -0.17 13 1 -0.04 -0.00 -0.00 -0.12 -0.02 0.00 -0.00 0.00 -0.19 14 1 -0.02 -0.05 0.00 -0.19 -0.15 -0.00 -0.00 0.00 0.19 15 7 -0.12 0.03 -0.00 0.05 0.10 0.00 -0.00 0.00 -0.19 16 6 -0.14 0.06 -0.00 0.09 0.16 0.00 0.00 0.00 -0.11 17 6 -0.12 0.24 -0.00 0.05 -0.07 0.00 0.00 -0.00 0.04 18 1 0.08 0.27 0.00 -0.16 -0.10 -0.00 -0.00 -0.00 0.16 19 1 -0.20 0.33 0.00 0.13 -0.16 -0.00 0.13 -0.08 0.07 20 1 -0.20 0.33 -0.00 0.13 -0.16 0.00 -0.13 0.08 0.07 21 8 -0.13 0.04 -0.00 -0.06 0.30 -0.00 0.00 0.00 0.01 22 1 -0.12 0.03 -0.00 -0.06 0.25 -0.00 -0.00 0.00 -0.36 23 1 0.04 -0.08 0.00 -0.01 -0.26 -0.00 -0.00 -0.00 0.39 24 1 -0.00 -0.01 0.00 0.10 -0.13 0.00 0.00 0.00 -0.34 25 1 0.16 -0.11 -0.00 0.15 0.12 0.01 0.07 0.06 -0.02 26 1 0.16 -0.11 0.00 0.15 0.12 -0.01 -0.07 -0.06 -0.02 13 14 15 A' A" A' Frequencies -- 386.8723 424.6702 452.2066 Red. masses -- 3.2989 3.3427 4.2304 Frc consts -- 0.2909 0.3552 0.5097 IR Inten -- 0.8343 0.0901 1.7904 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.15 -0.00 -0.00 -0.00 0.01 0.18 0.13 -0.00 2 6 0.20 -0.04 0.00 -0.00 -0.00 -0.00 0.05 -0.05 0.00 3 1 0.09 0.21 -0.00 -0.00 -0.00 -0.01 0.15 -0.26 0.00 4 1 0.38 -0.05 -0.01 -0.01 0.01 -0.01 -0.09 -0.03 0.00 5 1 0.38 -0.05 0.01 0.01 -0.01 -0.01 -0.09 -0.03 -0.00 6 8 -0.06 -0.00 -0.00 -0.00 -0.00 0.02 0.13 0.10 0.00 7 6 -0.04 0.10 0.00 0.00 0.00 -0.03 -0.07 -0.15 -0.00 8 6 -0.04 0.08 0.00 0.00 0.00 0.21 -0.17 -0.04 0.00 9 6 -0.09 -0.00 -0.00 0.00 -0.00 -0.20 -0.09 0.16 -0.00 10 6 -0.10 -0.01 -0.00 0.00 -0.00 0.03 -0.03 0.15 0.00 11 6 -0.14 0.03 -0.00 0.00 -0.00 0.25 0.04 0.03 0.00 12 6 -0.09 0.11 0.00 0.00 0.00 -0.25 -0.08 -0.16 -0.00 13 1 -0.12 0.16 0.00 0.00 0.00 -0.47 -0.02 -0.26 -0.00 14 1 -0.20 0.03 -0.00 -0.00 -0.00 0.47 0.22 0.03 0.00 15 7 -0.03 0.03 0.00 0.00 -0.00 -0.02 -0.06 0.05 0.00 16 6 0.09 0.04 0.00 0.00 -0.00 -0.03 -0.02 0.02 -0.00 17 6 0.07 -0.16 -0.00 0.00 0.00 0.00 -0.05 -0.07 0.00 18 1 -0.19 -0.19 -0.00 0.00 0.00 0.03 -0.22 -0.10 0.00 19 1 0.17 -0.27 -0.00 0.03 -0.02 0.01 0.02 -0.16 -0.00 20 1 0.17 -0.27 0.00 -0.03 0.02 0.01 0.02 -0.16 0.00 21 8 0.12 0.02 -0.00 -0.00 0.00 0.01 0.12 -0.12 -0.00 22 1 -0.09 0.10 0.00 0.00 0.00 0.02 -0.03 0.00 -0.00 23 1 -0.06 -0.04 -0.00 0.00 -0.00 -0.42 -0.16 0.26 -0.00 24 1 0.02 0.08 0.00 0.00 -0.00 0.41 -0.41 -0.05 0.00 25 1 0.07 -0.15 -0.01 -0.01 0.01 0.01 0.23 0.11 0.01 26 1 0.07 -0.15 0.01 0.01 -0.01 0.01 0.23 0.11 -0.01 16 17 18 A" A" A' Frequencies -- 523.3765 534.5288 552.3432 Red. masses -- 1.4031 2.3777 4.3203 Frc consts -- 0.2264 0.4003 0.7766 IR Inten -- 72.4523 3.1383 23.5485 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 -0.06 0.02 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.11 0.05 0.00 3 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.06 -0.07 -0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.20 0.06 0.01 5 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.20 0.06 -0.01 6 8 0.00 0.00 0.01 0.00 -0.00 -0.05 0.07 -0.16 0.00 7 6 -0.00 -0.00 -0.03 0.00 -0.00 0.23 0.17 -0.01 -0.00 8 6 -0.00 -0.00 -0.01 0.00 0.00 -0.03 0.14 0.11 0.00 9 6 0.00 0.00 0.02 0.00 0.00 -0.04 0.06 0.01 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.23 -0.12 0.01 -0.00 11 6 -0.00 0.00 0.02 -0.00 -0.00 -0.06 -0.02 -0.11 0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.07 -0.01 0.00 13 1 0.00 -0.00 0.03 -0.00 0.00 -0.45 -0.03 0.15 0.00 14 1 0.00 0.00 0.03 0.00 -0.00 -0.43 0.04 -0.11 0.00 15 7 -0.00 -0.00 -0.13 -0.00 0.00 -0.06 -0.15 0.10 0.00 16 6 0.00 0.00 0.12 -0.00 0.00 -0.04 -0.04 0.15 -0.00 17 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.16 -0.03 -0.00 18 1 0.00 -0.00 -0.12 -0.00 -0.00 0.05 -0.56 -0.09 0.00 19 1 -0.18 0.07 -0.07 0.06 -0.02 0.02 -0.01 -0.21 -0.01 20 1 0.18 -0.07 -0.07 -0.06 0.02 0.02 -0.01 -0.21 0.01 21 8 -0.00 0.00 -0.02 0.00 -0.00 0.02 0.18 -0.05 0.00 22 1 0.00 -0.00 0.93 -0.00 0.00 0.11 -0.18 0.14 0.00 23 1 -0.00 0.00 -0.02 0.00 -0.00 -0.49 0.17 -0.16 0.00 24 1 -0.00 -0.00 -0.00 0.00 0.00 -0.47 0.13 0.11 0.00 25 1 0.00 0.00 -0.00 -0.03 -0.01 0.01 -0.15 0.03 0.00 26 1 -0.00 -0.00 -0.00 0.03 0.01 0.01 -0.15 0.03 -0.00 19 20 21 A" A' A' Frequencies -- 613.7957 645.6674 656.9968 Red. masses -- 1.9539 6.3103 5.4307 Frc consts -- 0.4337 1.5500 1.3811 IR Inten -- 7.4249 2.8861 0.3726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.02 -0.01 0.00 0.06 0.07 0.00 2 6 -0.00 0.00 -0.00 0.05 -0.03 -0.00 -0.02 0.03 -0.00 3 1 0.00 0.00 -0.00 -0.01 0.10 -0.00 0.08 -0.19 0.00 4 1 -0.00 0.00 -0.00 0.14 -0.03 -0.01 -0.17 0.04 0.01 5 1 0.00 -0.00 -0.00 0.14 -0.03 0.01 -0.17 0.04 -0.01 6 8 0.00 -0.00 -0.00 -0.09 0.18 0.00 0.09 -0.12 -0.00 7 6 0.00 0.00 0.03 -0.07 0.12 0.00 0.11 0.01 -0.00 8 6 0.00 0.00 -0.01 -0.13 0.07 -0.00 -0.11 0.31 0.00 9 6 -0.00 -0.00 0.00 -0.26 -0.15 0.00 -0.23 0.09 -0.00 10 6 0.00 -0.00 0.02 0.08 -0.13 -0.00 -0.11 -0.01 0.00 11 6 -0.00 -0.00 0.03 0.18 -0.22 -0.00 0.02 -0.19 -0.00 12 6 -0.00 0.00 -0.02 0.29 0.05 -0.00 0.15 -0.00 0.00 13 1 -0.00 0.00 -0.13 0.31 0.00 0.00 0.05 0.16 0.00 14 1 -0.00 -0.00 -0.06 0.02 -0.22 -0.00 0.01 -0.19 -0.00 15 7 0.00 0.00 -0.05 0.11 0.08 -0.00 -0.05 -0.06 0.00 16 6 -0.00 0.00 0.25 -0.05 0.05 0.00 0.03 -0.11 -0.00 17 6 -0.00 0.00 0.03 -0.24 0.04 -0.00 0.24 -0.05 -0.00 18 1 -0.00 0.00 -0.23 -0.29 0.04 -0.00 0.45 -0.02 -0.00 19 1 -0.38 0.09 -0.14 -0.23 0.03 0.00 0.17 0.04 0.00 20 1 0.38 -0.09 -0.14 -0.23 0.03 -0.00 0.17 0.04 -0.00 21 8 0.00 -0.00 -0.11 0.09 -0.08 -0.00 -0.14 0.04 0.00 22 1 -0.00 0.00 -0.71 0.13 0.05 0.00 -0.07 -0.04 0.00 23 1 0.00 -0.00 -0.02 -0.27 -0.13 -0.00 -0.18 -0.01 0.00 24 1 0.00 0.00 -0.06 0.09 0.08 -0.00 -0.19 0.31 0.00 25 1 -0.01 0.00 -0.00 0.11 -0.01 -0.00 -0.02 0.07 0.01 26 1 0.01 -0.00 -0.00 0.11 -0.01 0.00 -0.02 0.07 -0.01 22 23 24 A" A' A" Frequencies -- 717.4095 795.9683 819.6371 Red. masses -- 4.2348 4.0534 1.2568 Frc consts -- 1.2841 1.5131 0.4975 IR Inten -- 0.2257 13.9304 1.5777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.08 -0.08 -0.00 -0.00 -0.00 0.02 2 6 -0.00 0.00 -0.00 -0.04 -0.03 0.00 0.00 -0.00 0.01 3 1 -0.00 -0.00 0.00 -0.22 0.37 -0.00 -0.00 0.00 -0.05 4 1 0.00 -0.01 0.01 0.25 -0.04 -0.02 -0.08 0.10 -0.05 5 1 -0.00 0.01 0.01 0.25 -0.04 0.02 0.08 -0.10 -0.05 6 8 0.00 -0.00 0.03 -0.08 0.23 0.00 -0.00 0.00 -0.01 7 6 -0.00 0.00 -0.30 -0.01 -0.00 -0.00 -0.00 0.00 0.02 8 6 0.00 -0.00 0.16 0.07 -0.02 0.00 0.00 -0.00 -0.08 9 6 0.00 -0.00 -0.17 0.13 0.07 0.00 0.00 0.00 -0.09 10 6 0.00 0.00 0.31 -0.08 0.05 -0.00 -0.00 0.00 0.03 11 6 0.00 0.00 -0.16 0.10 -0.15 0.00 0.00 -0.00 0.04 12 6 -0.00 0.00 0.15 0.10 -0.12 0.00 0.00 -0.00 0.07 13 1 -0.00 -0.00 0.45 0.15 -0.20 -0.00 0.00 -0.00 -0.47 14 1 0.00 0.00 -0.38 0.33 -0.15 -0.00 0.00 -0.00 -0.31 15 7 0.00 0.00 -0.03 -0.22 -0.04 0.00 -0.00 -0.00 -0.01 16 6 -0.00 0.00 0.02 -0.03 0.03 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.01 0.14 -0.01 0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.01 -0.04 -0.04 -0.00 -0.00 -0.00 0.00 19 1 -0.03 0.00 -0.01 0.22 -0.12 -0.01 0.01 -0.00 0.00 20 1 0.03 -0.00 -0.01 0.22 -0.12 0.01 -0.01 0.00 0.00 21 8 0.00 -0.00 -0.01 -0.04 0.04 -0.00 -0.00 0.00 0.00 22 1 -0.00 0.00 -0.15 -0.24 -0.02 -0.00 -0.00 -0.00 0.05 23 1 -0.00 -0.00 -0.39 0.18 -0.01 -0.00 0.00 -0.00 0.55 24 1 0.00 -0.00 0.42 0.03 -0.02 -0.00 0.00 -0.00 0.51 25 1 0.02 -0.00 0.00 0.09 -0.08 -0.01 -0.06 0.13 -0.07 26 1 -0.02 0.00 0.00 0.09 -0.08 0.01 0.06 -0.13 -0.07 25 26 27 A" A" A' Frequencies -- 834.5778 855.2642 859.9896 Red. masses -- 1.3682 1.2688 4.4376 Frc consts -- 0.5615 0.5468 1.9337 IR Inten -- 40.5170 18.3761 1.4602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 -0.00 -0.00 0.04 -0.05 -0.06 0.00 2 6 -0.00 -0.00 -0.03 -0.00 0.00 0.04 -0.05 -0.02 0.00 3 1 -0.00 0.00 0.13 -0.00 0.00 -0.14 -0.18 0.28 -0.00 4 1 0.20 -0.26 0.13 -0.21 0.28 -0.14 0.15 -0.02 -0.02 5 1 -0.20 0.26 0.13 0.21 -0.28 -0.14 0.15 -0.02 0.02 6 8 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 0.10 -0.00 7 6 -0.00 0.00 0.09 -0.00 0.00 0.07 0.06 -0.02 0.00 8 6 0.00 -0.00 -0.06 0.00 -0.00 -0.02 0.06 0.20 -0.00 9 6 0.00 0.00 -0.07 0.00 -0.00 -0.02 0.09 0.14 -0.00 10 6 -0.00 0.00 0.08 -0.00 0.00 0.06 -0.01 0.01 0.00 11 6 0.00 -0.00 -0.03 0.00 0.00 -0.05 -0.11 -0.21 -0.00 12 6 0.00 -0.00 -0.08 0.00 -0.00 -0.08 -0.21 -0.16 -0.00 13 1 0.00 -0.00 0.38 0.00 -0.00 0.51 -0.32 0.01 0.00 14 1 0.00 -0.00 0.19 0.00 0.00 0.34 0.00 -0.22 0.00 15 7 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 0.24 0.07 -0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.06 -0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 -0.03 0.00 18 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.25 0.02 0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.24 0.17 0.02 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.24 0.17 -0.02 21 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.00 22 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.27 0.04 -0.00 23 1 0.00 -0.00 0.38 0.00 -0.00 0.12 0.16 0.02 0.00 24 1 0.00 0.00 0.33 0.00 -0.00 0.09 -0.11 0.20 0.00 25 1 0.12 -0.31 0.17 -0.11 0.31 -0.18 0.04 -0.06 -0.01 26 1 -0.12 0.31 0.17 0.11 -0.31 -0.18 0.04 -0.06 0.01 28 29 30 A" A' A" Frequencies -- 934.5684 945.4070 965.7116 Red. masses -- 1.2872 2.5193 1.2858 Frc consts -- 0.6624 1.3267 0.7065 IR Inten -- 0.0930 19.4399 1.8199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 0.13 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.20 -0.04 0.00 -0.00 0.00 -0.01 3 1 0.00 0.00 -0.00 0.47 -0.63 -0.00 -0.00 0.00 0.01 4 1 -0.00 0.00 -0.00 -0.17 -0.06 0.05 0.02 -0.02 0.01 5 1 0.00 -0.00 -0.00 -0.17 -0.06 -0.05 -0.02 0.02 0.01 6 8 -0.00 0.00 -0.01 -0.17 -0.02 0.00 0.00 0.00 0.01 7 6 -0.00 0.00 0.03 -0.07 0.03 0.00 -0.00 -0.00 -0.01 8 6 0.00 0.00 -0.11 0.03 0.04 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.11 0.11 0.05 -0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.03 11 6 0.00 -0.00 -0.00 0.01 -0.10 0.00 0.00 0.00 -0.13 12 6 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 0.00 -0.00 0.09 13 1 -0.00 -0.00 0.00 -0.03 -0.02 0.00 0.00 -0.00 -0.52 14 1 0.00 -0.00 0.01 0.07 -0.10 -0.00 0.00 0.00 0.84 15 7 -0.00 0.00 0.01 -0.01 -0.04 -0.00 -0.00 -0.00 -0.01 16 6 -0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 0.01 17 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 -0.04 0.00 -0.00 -0.00 0.00 0.00 19 1 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 20 1 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 21 8 -0.00 -0.00 -0.00 0.01 0.03 0.00 0.00 0.00 -0.00 22 1 -0.00 0.00 -0.02 -0.01 -0.04 0.00 -0.00 -0.00 -0.02 23 1 0.00 -0.00 -0.66 0.14 0.01 0.00 -0.00 0.00 0.01 24 1 0.00 0.00 0.73 0.05 0.05 -0.00 -0.00 0.00 -0.00 25 1 -0.00 0.00 -0.00 -0.22 0.14 0.00 -0.01 -0.02 0.01 26 1 0.00 -0.00 -0.00 -0.22 0.14 -0.00 0.01 0.02 0.01 31 32 33 A' A' A' Frequencies -- 967.3592 1013.9178 1034.5750 Red. masses -- 5.9827 1.7569 2.2700 Frc consts -- 3.2985 1.0642 1.4315 IR Inten -- 6.1411 28.7814 6.5811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 2 6 0.06 -0.01 -0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 1 0.13 -0.18 0.00 0.01 -0.01 -0.00 0.04 -0.05 -0.00 4 1 -0.05 -0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.01 0.00 5 1 -0.05 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 6 8 -0.04 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 7 6 -0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 0.06 -0.11 0.00 -0.01 -0.10 -0.00 0.07 0.13 0.00 9 6 -0.00 -0.07 -0.00 0.03 0.03 0.00 -0.09 -0.14 -0.00 10 6 -0.04 0.08 0.00 -0.07 0.03 -0.00 -0.01 0.01 -0.00 11 6 -0.02 -0.05 -0.00 -0.01 -0.02 0.00 0.08 0.15 -0.00 12 6 0.00 0.03 0.00 0.08 0.06 -0.00 -0.08 -0.14 0.00 13 1 -0.05 0.10 -0.00 0.05 0.11 0.00 0.08 -0.40 -0.00 14 1 -0.04 -0.06 0.00 -0.03 -0.02 -0.00 0.39 0.16 0.00 15 7 0.09 0.38 -0.00 -0.05 0.07 0.00 -0.04 0.03 -0.00 16 6 -0.26 0.05 0.00 0.05 -0.03 -0.00 0.01 -0.00 0.00 17 6 0.23 -0.03 -0.00 -0.05 -0.15 0.00 -0.01 -0.06 -0.00 18 1 0.27 -0.04 0.00 0.66 -0.04 0.00 0.28 -0.02 0.00 19 1 0.32 -0.09 0.01 -0.33 0.30 0.06 -0.12 0.12 0.03 20 1 0.32 -0.09 -0.01 -0.33 0.30 -0.06 -0.12 0.12 -0.03 21 8 -0.11 -0.25 -0.00 0.04 0.03 0.00 0.01 0.01 0.00 22 1 0.17 0.30 -0.00 -0.15 0.19 -0.00 -0.09 0.10 0.00 23 1 0.02 -0.13 0.00 -0.00 0.07 -0.00 0.05 -0.38 0.00 24 1 0.26 -0.11 -0.00 -0.07 -0.10 0.00 0.46 0.14 -0.00 25 1 -0.10 0.04 -0.00 -0.01 0.00 0.00 -0.03 0.01 -0.00 26 1 -0.10 0.04 0.00 -0.01 0.00 -0.00 -0.03 0.01 0.00 34 35 36 A" A' A' Frequencies -- 1058.2539 1079.7913 1148.1700 Red. masses -- 1.6872 3.5215 1.5815 Frc consts -- 1.1132 2.4191 1.2284 IR Inten -- 4.4125 64.8643 3.3833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.32 -0.07 -0.00 -0.02 -0.12 0.00 2 6 0.00 0.00 0.00 -0.11 0.17 -0.00 0.03 0.09 -0.00 3 1 0.00 -0.00 -0.00 -0.08 0.11 0.00 0.15 -0.20 0.00 4 1 -0.00 0.00 -0.00 -0.24 0.22 -0.02 -0.24 0.06 0.04 5 1 0.00 -0.00 -0.00 -0.24 0.22 0.02 -0.24 0.06 -0.04 6 8 0.00 0.00 -0.00 -0.18 -0.10 0.00 0.04 0.04 -0.00 7 6 -0.00 0.00 -0.00 -0.11 0.06 -0.00 0.02 0.04 -0.00 8 6 -0.00 -0.00 0.00 0.01 0.02 0.00 0.03 -0.07 0.00 9 6 0.00 0.00 0.00 0.07 0.01 -0.00 -0.07 0.01 0.00 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.00 11 6 -0.00 -0.00 0.00 0.01 -0.05 -0.00 0.03 -0.05 -0.00 12 6 0.00 0.00 -0.00 -0.02 -0.02 0.00 -0.06 0.00 0.00 13 1 -0.00 -0.00 0.01 0.08 -0.18 -0.00 -0.22 0.26 -0.00 14 1 0.00 -0.00 -0.02 0.03 -0.05 0.00 0.42 -0.06 0.00 15 7 -0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 -0.03 0.00 16 6 -0.00 0.00 0.18 -0.01 0.01 0.00 0.02 -0.01 -0.00 17 6 -0.00 0.00 -0.16 0.01 -0.01 -0.00 -0.01 0.01 0.00 18 1 -0.00 -0.00 0.32 0.05 -0.00 0.00 -0.03 0.00 -0.00 19 1 0.62 -0.06 0.17 -0.01 0.01 0.00 -0.01 -0.00 -0.00 20 1 -0.62 0.06 0.17 -0.01 0.01 -0.00 -0.01 -0.00 0.00 21 8 0.00 0.00 -0.03 -0.00 -0.01 -0.00 0.00 0.01 0.00 22 1 -0.00 -0.00 -0.03 -0.01 0.02 0.00 0.03 -0.07 0.00 23 1 0.00 0.00 -0.01 0.11 -0.05 0.00 -0.29 0.36 0.00 24 1 -0.00 -0.00 -0.00 0.19 0.03 -0.00 0.46 -0.06 -0.00 25 1 -0.00 -0.00 0.00 0.45 -0.15 0.02 -0.06 -0.10 -0.01 26 1 0.00 0.00 0.00 0.45 -0.15 -0.02 -0.06 -0.10 0.01 37 38 39 A' A" A' Frequencies -- 1156.2795 1196.0813 1209.1486 Red. masses -- 1.6923 1.5051 1.1525 Frc consts -- 1.3331 1.2686 0.9928 IR Inten -- 33.7151 4.1652 17.4876 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 0.00 -0.00 0.00 0.17 0.03 -0.00 0.00 2 6 -0.05 -0.11 -0.00 0.00 -0.00 -0.11 -0.01 0.00 0.00 3 1 -0.22 0.29 0.00 -0.00 0.00 0.21 -0.01 0.01 -0.00 4 1 0.33 -0.08 -0.06 0.19 -0.29 0.10 0.00 0.01 -0.00 5 1 0.33 -0.08 0.06 -0.19 0.29 0.10 0.00 0.01 0.00 6 8 -0.04 -0.08 0.00 0.00 -0.00 -0.05 -0.03 0.00 -0.00 7 6 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.03 0.00 0.00 8 6 0.03 -0.03 -0.00 -0.00 0.00 0.00 -0.03 -0.02 -0.00 9 6 -0.03 0.02 0.00 0.00 -0.00 0.00 0.01 -0.06 0.00 10 6 0.01 0.03 0.00 -0.00 0.00 0.00 -0.03 0.03 -0.00 11 6 0.03 -0.04 -0.00 -0.00 -0.00 -0.00 0.04 0.01 0.00 12 6 -0.04 0.02 0.00 0.00 -0.00 -0.00 -0.02 0.04 -0.00 13 1 -0.20 0.27 0.00 0.00 -0.00 0.00 -0.25 0.40 0.00 14 1 0.28 -0.04 0.00 0.00 0.00 -0.00 0.57 0.01 -0.00 15 7 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 16 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 0.00 19 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 21 8 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.01 -0.03 0.00 0.00 -0.00 -0.00 0.05 -0.04 -0.00 23 1 -0.18 0.26 -0.00 0.00 -0.00 -0.00 0.21 -0.40 -0.00 24 1 0.47 -0.02 0.00 -0.00 0.00 -0.01 -0.47 -0.03 0.00 25 1 0.06 0.14 0.01 0.35 0.42 -0.16 -0.01 0.00 -0.00 26 1 0.06 0.14 -0.01 -0.35 -0.42 -0.16 -0.01 0.00 0.00 40 41 42 A' A' A' Frequencies -- 1255.6099 1276.0157 1292.9374 Red. masses -- 3.5801 2.1117 4.5457 Frc consts -- 3.3255 2.0258 4.4772 IR Inten -- 29.1454 365.2792 205.8471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.04 -0.00 0.00 0.11 0.02 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 3 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.00 4 1 -0.01 0.00 0.00 -0.01 0.02 -0.00 0.02 0.04 -0.02 5 1 -0.01 0.00 -0.00 -0.01 0.02 0.00 0.02 0.04 0.02 6 8 0.01 0.00 0.00 -0.08 0.03 0.00 -0.21 0.07 -0.00 7 6 0.00 -0.00 -0.00 0.09 -0.08 0.00 0.34 -0.05 0.00 8 6 -0.02 0.08 0.00 0.05 0.03 -0.00 -0.01 -0.06 -0.00 9 6 0.03 -0.02 -0.00 -0.01 0.01 -0.00 -0.08 -0.10 -0.00 10 6 0.23 -0.14 0.00 0.08 -0.14 0.00 0.02 0.18 0.00 11 6 0.07 -0.02 -0.00 0.07 0.05 -0.00 -0.15 0.07 0.00 12 6 -0.11 0.00 0.00 -0.04 -0.00 -0.00 0.11 -0.16 -0.00 13 1 -0.27 0.25 -0.00 -0.17 0.20 0.00 -0.11 0.20 0.00 14 1 -0.13 -0.03 -0.00 -0.03 0.05 0.00 -0.48 0.07 -0.00 15 7 -0.10 -0.05 -0.00 -0.06 0.09 -0.00 0.01 -0.05 -0.00 16 6 -0.23 0.21 -0.00 0.09 -0.09 0.00 -0.03 0.02 0.00 17 6 0.04 -0.11 -0.00 -0.00 0.03 -0.00 0.00 -0.01 -0.00 18 1 0.53 -0.04 -0.00 -0.19 0.00 0.00 0.07 -0.00 0.00 19 1 0.05 0.13 0.11 -0.02 -0.04 -0.04 0.00 0.01 0.01 20 1 0.05 0.13 -0.11 -0.02 -0.04 0.04 0.00 0.01 -0.01 21 8 0.08 0.03 0.00 -0.05 -0.04 0.00 0.04 0.04 -0.00 22 1 0.08 -0.29 0.00 -0.45 0.57 0.00 0.30 -0.40 -0.00 23 1 -0.14 0.28 0.00 -0.23 0.37 0.00 -0.24 0.12 -0.00 24 1 -0.28 0.08 -0.00 -0.27 0.03 0.00 -0.02 -0.08 0.00 25 1 -0.01 -0.00 -0.00 -0.05 -0.01 0.01 -0.19 0.01 0.01 26 1 -0.01 -0.00 0.00 -0.05 -0.01 -0.01 -0.19 0.01 -0.01 43 44 45 A" A' A' Frequencies -- 1315.1477 1344.5826 1368.8046 Red. masses -- 1.1104 1.4397 5.7853 Frc consts -- 1.1316 1.5336 6.3864 IR Inten -- 0.3021 13.6864 39.2426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 -0.00 0.02 -0.00 -0.01 -0.01 -0.00 2 6 0.00 0.00 0.09 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 3 1 0.00 -0.00 -0.11 -0.01 0.01 0.00 -0.04 0.04 0.00 4 1 -0.13 0.21 -0.05 0.04 -0.01 -0.01 0.03 -0.00 -0.01 5 1 0.13 -0.21 -0.05 0.04 -0.01 0.01 0.03 -0.00 0.01 6 8 0.00 -0.00 -0.03 -0.00 -0.03 0.00 0.11 -0.05 -0.00 7 6 -0.00 -0.00 -0.00 0.06 0.14 0.00 -0.03 0.29 0.00 8 6 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.23 0.01 -0.00 9 6 0.00 0.00 0.00 0.03 -0.06 0.00 0.12 -0.16 0.00 10 6 0.00 -0.00 -0.00 -0.03 -0.03 -0.00 0.31 0.19 -0.00 11 6 0.00 0.00 0.00 -0.08 -0.00 0.00 -0.08 -0.10 -0.00 12 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.16 0.00 13 1 0.00 -0.00 -0.04 0.28 -0.47 0.00 -0.24 0.15 -0.00 14 1 0.00 0.00 0.00 0.48 -0.00 -0.00 -0.25 -0.11 -0.00 15 7 -0.00 0.00 -0.00 0.03 -0.01 0.00 -0.15 0.09 0.00 16 6 0.00 0.00 0.00 -0.01 0.03 -0.00 0.10 -0.11 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.01 0.00 18 1 -0.00 -0.00 0.00 0.03 0.00 -0.00 -0.26 -0.03 -0.00 19 1 0.00 -0.00 -0.00 0.02 0.01 0.01 -0.17 0.02 -0.09 20 1 -0.00 0.00 -0.00 0.02 0.01 -0.01 -0.17 0.02 0.09 21 8 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.00 -0.00 22 1 -0.00 0.00 -0.00 -0.03 0.05 -0.00 -0.30 0.28 0.00 23 1 -0.00 0.00 -0.00 -0.27 0.43 -0.00 0.16 -0.21 -0.00 24 1 -0.00 0.00 -0.00 -0.40 -0.02 0.00 0.09 0.02 -0.00 25 1 0.64 -0.11 0.01 -0.01 0.02 0.01 -0.11 0.05 -0.03 26 1 -0.64 0.11 0.01 -0.01 0.02 -0.01 -0.11 0.05 0.03 46 47 48 A' A' A' Frequencies -- 1414.1787 1421.6212 1451.1324 Red. masses -- 1.2942 1.2536 1.4001 Frc consts -- 1.5250 1.4927 1.7371 IR Inten -- 20.0613 10.9016 55.1520 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.10 0.03 0.00 -0.10 0.04 -0.00 2 6 0.00 -0.01 -0.00 -0.04 0.08 -0.00 0.11 -0.06 0.00 3 1 -0.01 0.03 0.00 0.20 -0.41 0.00 -0.13 0.42 -0.00 4 1 -0.01 0.01 -0.01 0.25 -0.20 0.16 -0.42 0.11 -0.07 5 1 -0.01 0.01 0.01 0.25 -0.20 -0.16 -0.42 0.11 0.07 6 8 0.01 0.00 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 7 6 -0.00 0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.01 -0.00 8 6 -0.02 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.02 0.00 9 6 0.01 -0.00 0.00 -0.00 -0.02 0.00 0.02 -0.03 -0.00 10 6 0.01 0.01 -0.00 0.01 0.02 0.00 -0.00 0.01 0.00 11 6 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.04 0.02 -0.00 12 6 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.04 -0.03 0.00 13 1 -0.02 0.03 0.00 -0.06 0.09 0.00 -0.07 0.15 -0.00 14 1 0.01 0.00 -0.00 -0.04 0.01 0.00 0.03 0.03 0.00 15 7 -0.00 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 16 6 0.03 -0.03 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 17 6 -0.15 0.03 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 18 1 0.52 0.12 0.00 0.03 0.01 0.00 -0.01 -0.00 0.00 19 1 0.49 -0.21 0.21 0.03 -0.02 0.01 0.00 0.01 0.01 20 1 0.49 -0.21 -0.21 0.03 -0.02 -0.01 0.00 0.01 -0.01 21 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.08 0.09 -0.00 -0.00 0.00 -0.00 -0.03 0.04 0.00 23 1 0.02 -0.02 -0.00 -0.04 0.03 -0.00 -0.04 0.08 0.00 24 1 0.05 0.00 0.00 -0.05 -0.00 0.00 0.01 0.02 -0.00 25 1 -0.04 0.01 -0.00 0.48 -0.08 0.03 0.41 -0.04 0.02 26 1 -0.04 0.01 0.00 0.48 -0.08 -0.03 0.41 -0.04 -0.02 49 50 51 A' A' A" Frequencies -- 1456.7420 1501.6191 1513.7574 Red. masses -- 2.7904 1.0812 1.0460 Frc consts -- 3.4888 1.4364 1.4123 IR Inten -- 44.5360 20.8715 8.4050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 1 -0.04 0.13 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 -0.11 0.05 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 -0.11 0.05 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 8 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 0.05 0.09 -0.00 0.01 0.02 0.00 0.00 0.00 0.00 8 6 0.17 -0.08 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 9 6 -0.14 0.02 -0.00 -0.02 0.01 0.00 -0.00 -0.00 0.00 10 6 0.04 0.09 0.00 0.00 0.02 -0.00 0.00 0.00 0.00 11 6 0.15 -0.10 -0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 12 6 -0.16 0.07 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.10 -0.37 -0.00 0.00 -0.03 0.00 0.00 -0.00 0.00 14 1 -0.37 -0.11 0.00 -0.06 -0.01 -0.00 0.00 -0.00 0.00 15 7 -0.07 0.05 -0.00 0.01 -0.02 0.00 -0.00 0.00 0.00 16 6 0.04 -0.08 -0.00 0.02 0.01 0.00 0.00 0.00 -0.02 17 6 -0.02 0.02 0.00 -0.01 -0.05 0.00 0.00 -0.00 -0.06 18 1 0.09 0.04 -0.00 -0.38 -0.09 -0.00 -0.00 -0.00 0.73 19 1 0.00 -0.13 -0.05 0.25 0.46 0.37 -0.22 0.43 0.06 20 1 0.00 -0.13 0.05 0.25 0.46 -0.37 0.22 -0.43 0.06 21 8 0.01 0.03 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 22 1 0.22 -0.31 0.00 -0.05 0.06 0.00 -0.00 0.00 -0.02 23 1 -0.04 -0.19 0.00 0.02 -0.05 -0.00 0.00 -0.00 -0.00 24 1 -0.46 -0.10 -0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 25 1 0.12 -0.03 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 26 1 0.12 -0.03 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 52 53 54 A" A' A' Frequencies -- 1514.9211 1530.7997 1549.4571 Red. masses -- 1.0403 1.0510 1.3048 Frc consts -- 1.4067 1.4511 1.8457 IR Inten -- 5.1232 6.9996 139.1101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.03 0.02 0.00 -0.01 -0.08 -0.00 2 6 0.00 -0.00 -0.05 -0.02 -0.04 0.00 -0.02 -0.02 -0.00 3 1 -0.00 0.00 0.71 0.11 -0.28 -0.00 0.05 -0.14 0.00 4 1 -0.49 -0.05 0.05 0.15 0.46 -0.36 0.07 0.20 -0.16 5 1 0.49 0.05 0.05 0.15 0.46 0.36 0.07 0.20 0.16 6 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.06 0.03 -0.00 8 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.06 0.02 -0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.05 -0.00 10 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.06 0.03 0.00 11 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.04 0.02 -0.00 12 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.16 0.00 14 1 0.00 0.00 0.00 0.02 -0.00 0.00 -0.16 0.02 0.00 15 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 19 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 8 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 -0.01 0.01 0.00 0.03 -0.02 -0.00 23 1 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.12 0.15 0.00 24 1 0.00 -0.00 0.00 0.03 0.00 -0.00 -0.17 0.02 0.00 25 1 0.01 -0.04 0.00 0.03 -0.23 0.16 0.09 0.45 -0.36 26 1 -0.01 0.04 0.00 0.03 -0.23 -0.16 0.09 0.45 0.36 55 56 57 A' A' A' Frequencies -- 1566.4740 1573.0259 1647.8567 Red. masses -- 1.8186 2.1806 4.5741 Frc consts -- 2.6292 3.1790 7.3180 IR Inten -- 13.5114 496.4444 18.0055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.01 0.03 0.00 0.01 -0.01 -0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 0.03 -0.06 -0.00 -0.02 0.05 -0.00 0.01 -0.02 0.00 4 1 0.01 0.09 -0.07 -0.01 -0.05 0.04 0.01 0.00 0.00 5 1 0.01 0.09 0.07 -0.01 -0.05 -0.04 0.01 0.00 -0.00 6 8 -0.04 -0.00 0.00 0.01 -0.02 -0.00 -0.00 0.03 0.00 7 6 0.14 0.01 -0.00 -0.00 0.13 0.00 -0.11 -0.24 -0.00 8 6 -0.07 -0.07 0.00 0.03 -0.05 0.00 0.13 0.10 0.00 9 6 -0.06 0.12 -0.00 -0.03 0.02 0.00 -0.02 -0.18 -0.00 10 6 0.08 -0.04 0.00 -0.09 0.05 -0.00 0.14 0.29 0.00 11 6 -0.04 -0.02 -0.00 0.12 0.02 0.00 -0.12 -0.12 0.00 12 6 -0.04 0.05 0.00 -0.01 -0.10 0.00 -0.01 0.19 -0.00 13 1 0.15 -0.25 -0.00 -0.17 0.13 -0.00 0.23 -0.16 0.00 14 1 0.15 -0.03 0.00 -0.36 0.01 -0.00 0.09 -0.14 -0.00 15 7 0.02 -0.05 -0.00 0.11 -0.14 0.00 0.04 -0.12 -0.00 16 6 -0.03 0.04 0.00 -0.06 0.09 -0.00 -0.02 0.06 -0.00 17 6 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 18 1 0.06 0.01 -0.00 0.11 0.01 0.00 0.07 0.01 -0.00 19 1 -0.03 -0.04 -0.04 -0.06 -0.08 -0.08 -0.02 -0.03 -0.03 20 1 -0.03 -0.04 0.04 -0.06 -0.08 0.08 -0.02 -0.03 0.03 21 8 0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.00 22 1 -0.26 0.29 0.00 -0.47 0.57 0.00 -0.47 0.51 -0.00 23 1 0.24 -0.34 0.00 0.01 -0.05 -0.00 -0.18 0.07 -0.00 24 1 0.24 -0.08 -0.00 -0.12 -0.06 -0.00 -0.16 0.10 -0.00 25 1 0.16 0.32 -0.26 -0.07 -0.17 0.14 -0.02 0.01 -0.01 26 1 0.16 0.32 0.26 -0.07 -0.17 -0.14 -0.02 0.01 0.01 58 59 60 A' A' A' Frequencies -- 1679.3256 1791.1617 3011.5636 Red. masses -- 5.8611 8.2986 1.0554 Frc consts -- 9.7386 15.6865 5.6396 IR Inten -- 12.1553 211.3332 32.0168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.00 2 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 1 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.04 -0.03 0.00 4 1 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 5 1 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 6 8 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.19 0.08 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 8 6 0.31 -0.07 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.23 0.20 0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 10 6 0.20 -0.07 -0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.28 0.05 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.20 -0.18 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 13 1 -0.12 0.32 -0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 14 1 0.35 0.06 -0.00 -0.13 -0.00 -0.00 -0.00 0.00 -0.00 15 7 -0.03 0.00 0.00 -0.07 -0.03 -0.00 -0.00 0.00 -0.00 16 6 -0.01 0.00 -0.00 0.46 0.48 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.04 -0.03 0.00 -0.00 0.00 -0.00 18 1 0.00 -0.00 0.00 0.27 0.04 -0.00 -0.00 -0.00 -0.00 19 1 -0.01 0.00 -0.00 -0.15 -0.04 -0.08 0.00 0.00 -0.00 20 1 -0.01 0.00 0.00 -0.15 -0.04 0.08 0.00 0.00 0.00 21 8 0.01 0.00 0.00 -0.27 -0.29 0.00 0.00 0.00 -0.00 22 1 -0.04 0.03 0.00 0.26 -0.42 -0.00 -0.00 -0.00 0.00 23 1 0.11 -0.36 -0.00 -0.00 -0.03 -0.00 0.00 0.00 -0.00 24 1 -0.37 -0.10 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 25 1 -0.09 -0.05 0.05 -0.00 -0.00 0.01 0.05 0.39 0.58 26 1 -0.09 -0.05 -0.05 -0.00 -0.00 -0.01 0.05 0.39 -0.58 61 62 63 A" A' A' Frequencies -- 3047.7637 3052.6619 3062.1892 Red. masses -- 1.1088 1.0396 1.0352 Frc consts -- 6.0682 5.7078 5.7191 IR Inten -- 39.6293 7.6700 21.4925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.10 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.04 0.03 -0.00 3 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.55 0.27 0.00 4 1 -0.01 -0.05 -0.08 0.00 0.00 0.00 -0.05 -0.32 -0.46 5 1 0.01 0.05 -0.08 0.00 0.00 -0.00 -0.05 -0.32 0.46 6 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 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 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.05 0.02 -0.00 0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 -0.04 0.33 0.00 -0.00 0.00 0.00 19 1 0.00 0.00 -0.00 -0.28 -0.26 0.55 -0.00 -0.00 0.00 20 1 -0.00 -0.00 -0.00 -0.28 -0.26 -0.55 -0.00 -0.00 -0.00 21 8 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 25 1 0.04 0.41 0.56 0.00 0.00 0.00 -0.00 0.01 0.01 26 1 -0.04 -0.41 0.56 0.00 0.00 -0.00 -0.00 0.01 -0.01 64 65 66 A" A' A" Frequencies -- 3111.4619 3133.6780 3139.7077 Red. masses -- 1.1013 1.1024 1.1041 Frc consts -- 6.2821 6.3783 6.4124 IR Inten -- 13.5847 24.6417 28.9329 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 -0.01 2 6 0.00 0.00 0.00 -0.06 -0.07 -0.00 0.00 0.00 -0.09 3 1 -0.00 -0.00 0.00 0.71 0.33 -0.00 -0.00 -0.00 -0.02 4 1 -0.00 -0.00 -0.00 0.02 0.24 0.36 0.06 0.41 0.56 5 1 0.00 0.00 -0.00 0.02 0.24 -0.36 -0.06 -0.41 0.56 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.31 -0.28 0.56 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.31 0.28 0.56 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 8 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 25 1 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.05 0.08 26 1 -0.00 -0.00 0.00 0.00 0.02 -0.03 -0.00 -0.05 0.08 67 68 69 A' A' A' Frequencies -- 3166.6564 3179.4065 3214.8744 Red. masses -- 1.0891 1.0994 1.0926 Frc consts -- 6.4343 6.5480 6.6532 IR Inten -- 21.9871 5.9605 7.7302 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 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.09 0.00 9 6 -0.07 -0.04 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.00 14 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 15 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 -0.00 -0.09 0.00 -0.00 0.00 -0.00 18 1 0.00 -0.01 0.00 -0.13 0.94 0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.00 0.10 0.08 -0.19 0.00 0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.10 0.08 0.19 0.00 0.00 0.00 21 8 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 0.83 0.52 0.00 0.01 0.00 0.00 0.14 0.09 -0.00 24 1 0.00 -0.17 -0.00 0.00 -0.00 0.00 -0.02 0.98 -0.00 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 70 71 72 A' A' A' Frequencies -- 3224.4530 3271.5700 3602.6779 Red. masses -- 1.0892 1.0920 1.0766 Frc consts -- 6.6723 6.8863 8.2329 IR Inten -- 12.3378 3.7632 14.1716 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 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.00 -0.00 12 6 -0.07 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.84 0.52 0.00 0.11 0.06 0.00 0.00 0.00 0.00 14 1 -0.00 -0.12 0.00 -0.01 0.99 0.00 -0.00 -0.00 0.00 15 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.05 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 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 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 8 -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 0.77 0.63 -0.00 23 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 24 1 -0.00 0.03 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 25 1 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.00 0.01 -0.02 -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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 179.09463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 629.536034 5906.746879 6502.270622 X 0.851829 0.523820 0.000000 Y -0.523820 0.851829 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13758 0.01466 0.01332 Rotational constants (GHZ): 2.86678 0.30554 0.27756 1 imaginary frequencies ignored. Zero-point vibrational energy 568734.9 (Joules/Mol) 135.93090 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.88 75.43 121.82 154.33 163.47 (Kelvin) 267.83 272.05 374.03 393.79 472.97 549.78 556.62 611.01 650.62 753.02 769.07 794.70 883.12 928.97 945.27 1032.19 1145.22 1179.27 1200.77 1230.53 1237.33 1344.64 1360.23 1389.44 1391.81 1458.80 1488.52 1522.59 1553.58 1651.96 1663.63 1720.89 1739.70 1806.54 1835.90 1860.25 1892.20 1934.55 1969.40 2034.69 2045.40 2087.86 2095.93 2160.50 2177.96 2179.63 2202.48 2229.32 2253.81 2263.23 2370.90 2416.17 2577.08 4332.97 4385.05 4392.10 4405.81 4476.70 4508.66 4517.34 4556.11 4574.46 4625.49 4639.27 4707.06 5183.45 Zero-point correction= 0.216620 (Hartree/Particle) Thermal correction to Energy= 0.228972 Thermal correction to Enthalpy= 0.229916 Thermal correction to Gibbs Free Energy= 0.177031 Sum of electronic and zero-point Energies= -593.889224 Sum of electronic and thermal Energies= -593.876872 Sum of electronic and thermal Enthalpies= -593.875928 Sum of electronic and thermal Free Energies= -593.928813 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 143.682 46.235 111.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.455 Rotational 0.889 2.981 31.559 Vibrational 141.904 40.273 38.291 Vibration 1 0.594 1.981 5.214 Vibration 2 0.596 1.977 4.724 Vibration 3 0.601 1.960 3.780 Vibration 4 0.606 1.943 3.318 Vibration 5 0.607 1.938 3.206 Vibration 6 0.632 1.859 2.266 Vibration 7 0.633 1.855 2.237 Vibration 8 0.668 1.746 1.662 Vibration 9 0.676 1.722 1.573 Vibration 10 0.712 1.618 1.266 Vibration 11 0.752 1.508 1.031 Vibration 12 0.755 1.498 1.012 Vibration 13 0.787 1.417 0.876 Vibration 14 0.811 1.356 0.789 Vibration 15 0.878 1.198 0.602 Vibration 16 0.890 1.174 0.577 Vibration 17 0.908 1.135 0.539 Vibration 18 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.372746D-81 -81.428587 -187.496251 Total V=0 0.161980D+19 18.209463 41.928837 Vib (Bot) 0.224788D-95 -95.648227 -220.238183 Vib (Bot) 1 0.505515D+01 0.703734 1.620408 Vib (Bot) 2 0.394222D+01 0.595741 1.371745 Vib (Bot) 3 0.243043D+01 0.385682 0.888067 Vib (Bot) 4 0.191054D+01 0.281155 0.647384 Vib (Bot) 5 0.180120D+01 0.255563 0.588455 Vib (Bot) 6 0.107663D+01 0.032068 0.073840 Vib (Bot) 7 0.105883D+01 0.024826 0.057163 Vib (Bot) 8 0.747170D+00 -0.126580 -0.291462 Vib (Bot) 9 0.704772D+00 -0.151951 -0.349881 Vib (Bot) 10 0.568824D+00 -0.245022 -0.564184 Vib (Bot) 11 0.472470D+00 -0.325626 -0.749781 Vib (Bot) 12 0.465093D+00 -0.332460 -0.765517 Vib (Bot) 13 0.411991D+00 -0.385112 -0.886753 Vib (Bot) 14 0.378543D+00 -0.421885 -0.971426 Vib (Bot) 15 0.307452D+00 -0.512222 -1.179436 Vib (Bot) 16 0.297932D+00 -0.525883 -1.210890 Vib (Bot) 17 0.283481D+00 -0.547475 -1.260609 Vib (Bot) 18 0.239814D+00 -0.620125 -1.427890 Vib (V=0) 0.976838D+04 3.989822 9.186906 Vib (V=0) 1 0.557982D+01 0.746620 1.719156 Vib (V=0) 2 0.447380D+01 0.650677 1.498239 Vib (V=0) 3 0.298132D+01 0.474409 1.092368 Vib (V=0) 4 0.247488D+01 0.393554 0.906192 Vib (V=0) 5 0.236931D+01 0.374623 0.862600 Vib (V=0) 6 0.168707D+01 0.227134 0.522995 Vib (V=0) 7 0.167095D+01 0.222963 0.513391 Vib (V=0) 8 0.139903D+01 0.145828 0.335782 Vib (V=0) 9 0.136412D+01 0.134853 0.310510 Vib (V=0) 10 0.125734D+01 0.099452 0.228997 Vib (V=0) 11 0.118792D+01 0.074786 0.172200 Vib (V=0) 12 0.118287D+01 0.072937 0.167944 Vib (V=0) 13 0.114787D+01 0.059893 0.137909 Vib (V=0) 14 0.112713D+01 0.051975 0.119676 Vib (V=0) 15 0.108696D+01 0.036215 0.083389 Vib (V=0) 16 0.108203D+01 0.034241 0.078842 Vib (V=0) 17 0.107477D+01 0.031316 0.072108 Vib (V=0) 18 0.105454D+01 0.023062 0.053102 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.942058D+08 7.974078 18.360992 Rotational 0.176020D+07 6.245563 14.380939 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017004 -0.000000000 -0.000015480 2 6 -0.000000462 -0.000000000 0.000005654 3 1 0.000010625 0.000000000 0.000009216 4 1 0.000002549 -0.000002881 -0.000002196 5 1 0.000002549 0.000002881 -0.000002196 6 8 0.000013040 0.000000000 -0.000047645 7 6 0.000047187 -0.000000000 -0.000015461 8 6 -0.000026534 0.000000000 0.000048488 9 6 -0.000004489 0.000000000 -0.000032187 10 6 -0.000030317 0.000000000 -0.000042714 11 6 -0.000005002 -0.000000000 -0.000018631 12 6 -0.000004702 -0.000000000 0.000065894 13 1 -0.000000942 0.000000000 0.000012739 14 1 -0.000000271 0.000000000 0.000005904 15 7 0.000062804 0.000000000 -0.000037600 16 6 -0.000028539 -0.000000000 0.000035896 17 6 0.000003011 0.000000000 0.000039824 18 1 0.000014357 0.000000000 -0.000006032 19 1 -0.000002881 0.000005840 0.000003516 20 1 -0.000002881 -0.000005840 0.000003516 21 8 -0.000020112 0.000000000 -0.000013533 22 1 -0.000023765 0.000000000 0.000006848 23 1 0.000003671 -0.000000000 -0.000004250 24 1 0.000009878 0.000000000 -0.000015294 25 1 -0.000000886 0.000001073 0.000007861 26 1 -0.000000886 -0.000001073 0.000007861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065894 RMS 0.000019145 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070868 RMS 0.000013385 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 --- -0.00037 0.00254 0.00284 0.00349 0.00578 Eigenvalues --- 0.01368 0.01437 0.01740 0.01863 0.01899 Eigenvalues --- 0.02250 0.02315 0.02478 0.02659 0.02751 Eigenvalues --- 0.03024 0.03891 0.04568 0.04672 0.05061 Eigenvalues --- 0.05870 0.05887 0.06408 0.10195 0.11118 Eigenvalues --- 0.11423 0.12077 0.12261 0.12474 0.12741 Eigenvalues --- 0.12921 0.13098 0.13393 0.13878 0.14077 Eigenvalues --- 0.16951 0.17146 0.18799 0.19275 0.19910 Eigenvalues --- 0.21580 0.22434 0.23177 0.24335 0.27534 Eigenvalues --- 0.29734 0.30682 0.31705 0.32181 0.33452 Eigenvalues --- 0.33656 0.34190 0.34192 0.34214 0.34517 Eigenvalues --- 0.34965 0.35513 0.35667 0.36355 0.36611 Eigenvalues --- 0.37241 0.37342 0.39326 0.41526 0.42017 Eigenvalues --- 0.46339 0.46636 0.46837 0.49572 0.53479 Eigenvalues --- 0.54453 0.82783 Eigenvalue 1 is -3.67D-04 should be greater than 0.000000 Eigenvector: D51 D52 D50 D48 D49 1 -0.43128 -0.43128 -0.40274 -0.39975 -0.39975 D47 D43 D45 D44 A40 1 -0.37120 -0.06200 -0.03884 -0.02985 0.02611 Angle between quadratic step and forces= 30.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.68D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87045 0.00001 0.00000 0.00004 0.00004 2.87049 R2 2.69423 -0.00000 0.00000 -0.00004 -0.00004 2.69419 R3 2.07826 -0.00000 0.00000 -0.00001 -0.00001 2.07825 R4 2.07826 -0.00000 0.00000 -0.00001 -0.00001 2.07825 R5 2.06989 0.00001 0.00000 0.00004 0.00004 2.06993 R6 2.06839 -0.00000 0.00000 -0.00001 -0.00001 2.06838 R7 2.06839 -0.00000 0.00000 -0.00001 -0.00001 2.06838 R8 2.58394 -0.00004 0.00000 -0.00008 -0.00008 2.58386 R9 2.64930 0.00002 0.00000 0.00005 0.00005 2.64935 R10 2.64250 -0.00005 0.00000 -0.00012 -0.00012 2.64237 R11 2.62062 0.00003 0.00000 0.00005 0.00005 2.62067 R12 2.05119 -0.00002 0.00000 -0.00005 -0.00005 2.05114 R13 2.65556 -0.00001 0.00000 -0.00001 -0.00001 2.65555 R14 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R15 2.64405 0.00003 0.00000 0.00004 0.00004 2.64409 R16 2.67347 -0.00003 0.00000 -0.00008 -0.00008 2.67339 R17 2.64150 0.00004 0.00000 0.00009 0.00009 2.64158 R18 2.04251 -0.00000 0.00000 -0.00001 -0.00001 2.04250 R19 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R20 2.60231 -0.00007 0.00000 -0.00017 -0.00017 2.60214 R21 1.91106 0.00002 0.00000 0.00005 0.00005 1.91111 R22 2.88238 -0.00004 0.00000 -0.00013 -0.00013 2.88226 R23 2.31160 -0.00002 0.00000 -0.00001 -0.00001 2.31159 R24 2.06051 0.00001 0.00000 0.00004 0.00004 2.06055 R25 2.07248 -0.00000 0.00000 -0.00001 -0.00001 2.07247 R26 2.07248 -0.00000 0.00000 -0.00001 -0.00001 2.07247 A1 1.87719 0.00002 0.00000 0.00008 0.00008 1.87727 A2 1.93510 -0.00001 0.00000 -0.00008 -0.00008 1.93502 A3 1.93510 -0.00001 0.00000 -0.00008 -0.00008 1.93502 A4 1.91809 -0.00000 0.00000 0.00003 0.00003 1.91812 A5 1.91809 -0.00000 0.00000 0.00003 0.00003 1.91812 A6 1.88061 0.00001 0.00000 0.00002 0.00002 1.88063 A7 1.92220 0.00001 0.00000 0.00001 0.00001 1.92222 A8 1.93055 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A9 1.93055 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A10 1.89428 -0.00000 0.00000 -0.00000 -0.00000 1.89428 A11 1.89428 -0.00000 0.00000 -0.00000 -0.00000 1.89428 A12 1.89101 0.00000 0.00000 0.00000 0.00000 1.89102 A13 2.06895 0.00002 0.00000 0.00009 0.00009 2.06904 A14 2.02228 -0.00001 0.00000 -0.00005 -0.00005 2.02224 A15 2.18386 -0.00001 0.00000 -0.00005 -0.00005 2.18382 A16 2.07704 0.00002 0.00000 0.00009 0.00009 2.07713 A17 2.09904 -0.00001 0.00000 -0.00005 -0.00005 2.09899 A18 2.07295 0.00001 0.00000 0.00007 0.00007 2.07301 A19 2.11120 -0.00000 0.00000 -0.00002 -0.00002 2.11119 A20 2.11152 -0.00000 0.00000 0.00000 0.00000 2.11153 A21 2.08075 0.00001 0.00000 0.00004 0.00004 2.08079 A22 2.09091 -0.00000 0.00000 -0.00004 -0.00004 2.09087 A23 2.07328 -0.00001 0.00000 -0.00001 -0.00001 2.07327 A24 2.05161 -0.00002 0.00000 -0.00004 -0.00004 2.05156 A25 2.15830 0.00002 0.00000 0.00006 0.00006 2.15835 A26 2.09779 0.00001 0.00000 0.00003 0.00003 2.09782 A27 2.08363 0.00000 0.00000 0.00001 0.00001 2.08364 A28 2.10176 -0.00001 0.00000 -0.00005 -0.00005 2.10172 A29 2.10770 -0.00001 0.00000 -0.00007 -0.00007 2.10763 A30 2.10946 -0.00001 0.00000 -0.00005 -0.00005 2.10941 A31 2.06602 0.00002 0.00000 0.00012 0.00012 2.06614 A32 2.25377 0.00001 0.00000 0.00004 0.00004 2.25382 A33 2.00294 -0.00002 0.00000 -0.00012 -0.00012 2.00283 A34 2.02647 0.00001 0.00000 0.00007 0.00007 2.02654 A35 1.98160 -0.00002 0.00000 -0.00003 -0.00003 1.98158 A36 2.16579 0.00002 0.00000 0.00005 0.00005 2.16584 A37 2.13579 -0.00000 0.00000 -0.00002 -0.00002 2.13577 A38 1.89111 -0.00001 0.00000 -0.00001 -0.00001 1.89109 A39 1.94213 -0.00000 0.00000 0.00001 0.00001 1.94213 A40 1.94213 -0.00000 0.00000 0.00001 0.00001 1.94213 A41 1.90260 0.00001 0.00000 0.00004 0.00004 1.90264 A42 1.90260 0.00001 0.00000 0.00004 0.00004 1.90264 A43 1.88269 -0.00000 0.00000 -0.00007 -0.00007 1.88262 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04764 0.00000 0.00000 0.00000 0.00000 -1.04764 D3 1.04764 -0.00000 0.00000 -0.00000 -0.00000 1.04764 D4 1.04409 -0.00000 0.00000 -0.00004 -0.00004 1.04406 D5 3.13804 -0.00000 0.00000 -0.00004 -0.00004 3.13801 D6 -1.04986 -0.00000 0.00000 -0.00004 -0.00004 -1.04990 D7 -1.04409 0.00000 0.00000 0.00004 0.00004 -1.04406 D8 1.04986 0.00000 0.00000 0.00004 0.00004 1.04990 D9 -3.13804 0.00000 0.00000 0.00004 0.00004 -3.13801 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.03336 -0.00000 0.00000 -0.00003 -0.00003 -1.03339 D12 1.03336 0.00000 0.00000 0.00003 0.00003 1.03339 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D45 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -1.05010 0.00000 0.00000 0.00004 0.00004 -1.05006 D49 1.05010 -0.00000 0.00000 -0.00004 -0.00004 1.05006 D50 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09149 0.00000 0.00000 0.00004 0.00004 2.09153 D52 -2.09149 -0.00000 0.00000 -0.00004 -0.00004 -2.09153 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-3.060304D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.519 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4257 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0998 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0998 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0953 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0945 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0945 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3674 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4019 -DE/DX = 0.0 ! ! R10 R(7,12) 1.3983 -DE/DX = -0.0001 ! ! R11 R(8,9) 1.3868 -DE/DX = 0.0 ! ! R12 R(8,24) 1.0854 -DE/DX = 0.0 ! ! R13 R(9,10) 1.4053 -DE/DX = 0.0 ! ! R14 R(9,23) 1.0887 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3992 -DE/DX = 0.0 ! ! R16 R(10,15) 1.4147 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3978 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R19 R(12,13) 1.084 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3771 -DE/DX = -0.0001 ! ! R21 R(15,22) 1.0113 -DE/DX = 0.0 ! ! R22 R(16,17) 1.5253 -DE/DX = 0.0 ! ! R23 R(16,21) 1.2232 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0904 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0967 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.555 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.8729 -DE/DX = 0.0 ! ! A3 A(2,1,26) 110.8729 -DE/DX = 0.0 ! ! A4 A(6,1,25) 109.8985 -DE/DX = 0.0 ! ! A5 A(6,1,26) 109.8985 -DE/DX = 0.0 ! ! A6 A(25,1,26) 107.7508 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1342 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.6124 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.6124 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.5343 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5343 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.347 -DE/DX = 0.0 ! ! A13 A(1,6,7) 118.542 -DE/DX = 0.0 ! ! A14 A(6,7,8) 115.8681 -DE/DX = 0.0 ! ! A15 A(6,7,12) 125.1262 -DE/DX = 0.0 ! ! A16 A(8,7,12) 119.0057 -DE/DX = 0.0 ! ! A17 A(7,8,9) 120.2658 -DE/DX = 0.0 ! ! A18 A(7,8,24) 118.7711 -DE/DX = 0.0 ! ! A19 A(9,8,24) 120.963 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.9814 -DE/DX = 0.0 ! ! A21 A(8,9,23) 119.2185 -DE/DX = 0.0 ! ! A22 A(10,9,23) 119.8002 -DE/DX = 0.0 ! ! A23 A(9,10,11) 118.7902 -DE/DX = 0.0 ! ! A24 A(9,10,15) 117.5484 -DE/DX = 0.0 ! ! A25 A(11,10,15) 123.6613 -DE/DX = 0.0 ! ! A26 A(10,11,12) 120.1947 -DE/DX = 0.0 ! ! A27 A(10,11,14) 119.3831 -DE/DX = 0.0 ! ! A28 A(12,11,14) 120.4222 -DE/DX = 0.0 ! ! A29 A(7,12,11) 120.7621 -DE/DX = 0.0 ! ! A30 A(7,12,13) 120.8634 -DE/DX = 0.0 ! ! A31 A(11,12,13) 118.3744 -DE/DX = 0.0 ! ! A32 A(10,15,16) 129.1317 -DE/DX = 0.0 ! ! A33 A(10,15,22) 114.7602 -DE/DX = 0.0 ! ! A34 A(16,15,22) 116.1081 -DE/DX = 0.0 ! ! A35 A(15,16,17) 113.5376 -DE/DX = 0.0 ! ! A36 A(15,16,21) 124.0906 -DE/DX = 0.0 ! ! A37 A(17,16,21) 122.3718 -DE/DX = 0.0 ! ! A38 A(16,17,18) 108.3524 -DE/DX = 0.0 ! ! A39 A(16,17,19) 111.2758 -DE/DX = 0.0 ! ! A40 A(16,17,20) 111.2758 -DE/DX = 0.0 ! ! A41 A(18,17,19) 109.0108 -DE/DX = 0.0 ! ! A42 A(18,17,20) 109.0108 -DE/DX = 0.0 ! ! A43 A(19,17,20) 107.8704 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0255 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0255 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) 59.8221 -DE/DX = 0.0 ! ! D5 D(25,1,2,4) 179.7967 -DE/DX = 0.0 ! ! D6 D(25,1,2,5) -60.1524 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -59.8221 -DE/DX = 0.0 ! ! D8 D(26,1,2,4) 60.1524 -DE/DX = 0.0 ! ! D9 D(26,1,2,5) -179.7967 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(25,1,6,7) -59.2071 -DE/DX = 0.0 ! ! D12 D(26,1,6,7) 59.2071 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,12) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,24) 0.0 -DE/DX = 0.0 ! ! D17 D(12,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(12,7,8,24) 180.0 -DE/DX = 0.0 ! ! D19 D(6,7,12,11) 180.0 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 0.0 -DE/DX = 0.0 ! ! D21 D(8,7,12,11) 0.0 -DE/DX = 0.0 ! ! D22 D(8,7,12,13) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D24 D(7,8,9,23) 180.0 -DE/DX = 0.0 ! ! D25 D(24,8,9,10) 180.0 -DE/DX = 0.0 ! ! D26 D(24,8,9,23) 0.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,15) 180.0 -DE/DX = 0.0 ! ! D29 D(23,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(23,9,10,15) 0.0 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(9,10,11,14) 180.0 -DE/DX = 0.0 ! ! D33 D(15,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(15,10,11,14) 0.0 -DE/DX = 0.0 ! ! D35 D(9,10,15,16) 180.0 -DE/DX = 0.0 ! ! D36 D(9,10,15,22) 0.0 -DE/DX = 0.0 ! ! D37 D(11,10,15,16) 0.0 -DE/DX = 0.0 ! ! D38 D(11,10,15,22) 180.0 -DE/DX = 0.0 ! ! D39 D(10,11,12,7) 0.0 -DE/DX = 0.0 ! ! D40 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) 180.0 -DE/DX = 0.0 ! ! D42 D(14,11,12,13) 0.0 -DE/DX = 0.0 ! ! D43 D(10,15,16,17) 180.0 -DE/DX = 0.0 ! ! D44 D(10,15,16,21) 0.0 -DE/DX = 0.0 ! ! D45 D(22,15,16,17) 0.0 -DE/DX = 0.0 ! ! D46 D(22,15,16,21) 180.0 -DE/DX = 0.0 ! ! D47 D(15,16,17,18) 180.0 -DE/DX = 0.0 ! ! D48 D(15,16,17,19) -60.1665 -DE/DX = 0.0 ! ! D49 D(15,16,17,20) 60.1665 -DE/DX = 0.0 ! ! D50 D(21,16,17,18) 0.0 -DE/DX = 0.0 ! ! D51 D(21,16,17,19) 119.8335 -DE/DX = 0.0 ! ! D52 D(21,16,17,20) -119.8335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.886615D+00 0.225355D+01 0.751703D+01 x -0.874640D+00 -0.222311D+01 -0.741551D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.145224D+00 0.369123D+00 0.123126D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.121746D+03 0.180409D+02 0.200732D+02 aniso 0.111265D+03 0.164878D+02 0.183452D+02 xx 0.118466D+03 0.175548D+02 0.195324D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.598670D+02 0.887138D+01 0.987074D+01 zx 0.916272D+01 0.135778D+01 0.151073D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.186905D+03 0.276964D+02 0.308164D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.11142811 -0.00000000 0.20604497 6 2.63445647 -0.00000000 1.04248042 1 3.88233319 -0.00000000 -0.60896362 1 3.04917132 1.67703862 2.17993328 1 3.04917132 -1.67703862 2.17993328 8 -1.63731957 -0.00000000 2.42652483 6 -4.20731418 0.00000000 2.15847258 6 -5.60426457 0.00000000 4.40954097 6 -8.22391915 0.00000000 4.33834685 6 -9.52853498 0.00000000 2.02535067 6 -8.13581945 0.00000000 -0.22217041 6 -5.49534116 0.00000000 -0.14885644 1 -4.47221785 0.00000000 -1.92346983 1 -9.12079489 0.00000000 -2.01148663 7 -12.20056718 0.00000000 2.11287959 6 -13.90810992 0.00000000 0.14912329 6 -16.65753766 0.00000000 1.01444859 1 -17.86350864 0.00000000 -0.65627496 1 -17.08643587 -1.67529130 2.15664490 1 -17.08643587 1.67529130 2.15664490 8 -13.31366385 0.00000000 -2.08473606 1 -12.94371575 0.00000000 3.87352732 1 -9.27662239 0.00000000 6.10601186 1 -4.59712960 0.00000000 6.19645851 1 -0.53532426 -1.67868784 -0.94351531 1 -0.53532426 1.67868784 -0.94351531 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.886615D+00 0.225355D+01 0.751703D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.886615D+00 0.225355D+01 0.751703D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.121746D+03 0.180409D+02 0.200732D+02 aniso 0.111265D+03 0.164878D+02 0.183452D+02 xx 0.188030D+03 0.278631D+02 0.310019D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.598670D+02 0.887138D+01 0.987074D+01 zx 0.238757D+01 0.353801D+00 0.393657D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.117341D+03 0.173881D+02 0.193469D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C10H13N1O2\BESSELMAN\24-Dec- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C10H13O2N phenacetin isomer 2\\0,1\C,-0.1172199806,0.,-0.04030 94491\C,-0.3158590777,0.,1.4656252417\H,0.6544071072,0.,1.9739121443\H ,-0.8736975713,0.8874506182,1.7807101402\H,-0.8736975713,-0.8874506182 ,1.7807101402\O,-1.4086376137,0.,-0.6444060396\C,-1.4914660988,0.,-2.0 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WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 30 minutes 3.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 30.8 seconds. File lengths (MBytes): RWF= 142 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:40:43 2020.