Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146421/Gau-2717757.inp" -scrdir="/scratch/webmo-1704971/146421/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2717758. 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 3-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -------------------------------------------- C10H11O3N 4-acetyloxyacetanilide conformer 1 -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 O 7 B11 6 A10 5 D9 0 C 12 B12 7 A11 6 D10 0 C 13 B13 12 A12 7 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 O 13 B17 14 A16 15 D15 0 H 6 B18 7 A17 8 D16 0 H 5 B19 6 A18 7 D17 0 H 3 B20 4 A19 5 D18 0 O 2 B21 1 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.54 B2 1.52 B3 1.52 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.09 B10 1.09 B11 1.5 B12 1.5 B13 1.54 B14 1.09 B15 1.09 B16 1.09 B17 1.275 B18 1.09 B19 1.09 B20 1.07 B21 1.275 B22 1.09 B23 1.09 B24 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 109.47122 A14 109.47122 A15 109.47122 A16 120. A17 120. A18 120. A19 120. A20 120. A21 109.47122 A22 109.47122 A23 109.47122 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 0. D11 180. D12 180. D13 -60. D14 60. D15 0. D16 180. D17 180. D18 0. D19 180. D20 180. D21 -60. D22 60. 6 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(1,23) 1.09 estimate D2E/DX2 ! ! R3 R(1,24) 1.09 estimate D2E/DX2 ! ! R4 R(1,25) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.52 estimate D2E/DX2 ! ! R6 R(2,22) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.52 estimate D2E/DX2 ! ! R8 R(3,21) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,9) 1.4245 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,20) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,19) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,12) 1.5 estimate D2E/DX2 ! ! R17 R(8,9) 1.4245 estimate D2E/DX2 ! ! R18 R(8,11) 1.09 estimate D2E/DX2 ! ! R19 R(9,10) 1.09 estimate D2E/DX2 ! ! R20 R(12,13) 1.5 estimate D2E/DX2 ! ! R21 R(13,14) 1.54 estimate D2E/DX2 ! ! R22 R(13,18) 1.275 estimate D2E/DX2 ! ! R23 R(14,15) 1.09 estimate D2E/DX2 ! ! R24 R(14,16) 1.09 estimate D2E/DX2 ! ! R25 R(14,17) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,24) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,25) 109.4712 estimate D2E/DX2 ! ! A4 A(23,1,24) 109.4712 estimate D2E/DX2 ! ! A5 A(23,1,25) 109.4712 estimate D2E/DX2 ! ! A6 A(24,1,25) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,22) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,22) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,21) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,21) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,20) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,20) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,19) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,19) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A27 A(9,8,11) 120.0 estimate D2E/DX2 ! ! A28 A(4,9,8) 120.0 estimate D2E/DX2 ! ! A29 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A30 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A31 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A32 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A33 A(12,13,18) 120.0 estimate D2E/DX2 ! ! A34 A(14,13,18) 120.0 estimate D2E/DX2 ! ! A35 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A36 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A37 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A38 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A39 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A40 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(23,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(23,1,2,22) 0.0 estimate D2E/DX2 ! ! D3 D(24,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(24,1,2,22) 120.0 estimate D2E/DX2 ! ! D5 D(25,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(25,1,2,22) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,21) 0.0 estimate D2E/DX2 ! ! D9 D(22,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(22,2,3,21) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D13 D(21,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(21,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,20) 0.0 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(9,4,5,20) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D21 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,19) 180.0 estimate D2E/DX2 ! ! D25 D(20,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(20,5,6,19) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D29 D(19,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(19,6,7,12) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D33 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D34 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D35 D(6,7,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(8,7,12,13) 180.0 estimate D2E/DX2 ! ! D37 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D38 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D39 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D40 D(11,8,9,10) 0.0 estimate D2E/DX2 ! ! D41 D(7,12,13,14) 180.0 estimate D2E/DX2 ! ! D42 D(7,12,13,18) 0.0 estimate D2E/DX2 ! ! D43 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D44 D(12,13,14,16) -60.0 estimate D2E/DX2 ! ! D45 D(12,13,14,17) 60.0 estimate D2E/DX2 ! ! D46 D(18,13,14,15) 0.0 estimate D2E/DX2 ! ! D47 D(18,13,14,16) 120.0 estimate D2E/DX2 ! ! D48 D(18,13,14,17) -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= 123 maximum allowed number of steps= 150. 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 1.540000 3 7 0 1.316359 0.000000 2.300000 4 6 0 1.316359 0.000000 3.820000 5 6 0 2.550012 0.000000 4.532250 6 6 0 2.550012 0.000000 5.956750 7 6 0 1.316359 0.000000 6.669000 8 6 0 0.082705 0.000000 5.956750 9 6 0 0.082705 0.000000 4.532250 10 1 0 -0.861262 0.000000 3.987250 11 1 0 -0.861262 0.000000 6.501750 12 8 0 1.316359 0.000000 8.169000 13 6 0 2.615397 0.000000 8.919000 14 6 0 2.615397 0.000000 10.459000 15 1 0 3.643059 0.000000 10.822333 16 1 0 2.101566 0.889981 10.822333 17 1 0 2.101566 -0.889981 10.822333 18 8 0 3.719579 0.000000 8.281500 19 1 0 3.493979 0.000000 6.501750 20 1 0 3.493979 0.000000 3.987250 21 1 0 2.243006 0.000000 1.765000 22 8 0 -1.104182 0.000000 2.177500 23 1 0 -1.027662 0.000000 -0.363333 24 1 0 0.513831 0.889981 -0.363333 25 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 N 2.650057 1.520000 0.000000 4 C 4.040446 2.632717 1.520000 0.000000 5 C 5.200370 3.931427 2.550459 1.424500 0.000000 6 C 6.479617 5.100024 3.859238 2.467306 1.424500 7 C 6.797673 5.295228 4.369000 2.849000 2.467306 8 C 5.957324 4.417524 3.859238 2.467306 2.849000 9 C 4.533005 2.993393 2.550459 1.424500 2.467306 10 H 4.079208 2.594380 2.754786 2.184034 3.454536 11 H 6.558546 5.035944 4.732519 3.454536 3.939000 12 O 8.274380 6.758435 5.869000 4.349000 3.840293 13 C 9.294561 7.828789 6.745270 5.261872 4.387237 14 C 10.781047 9.294561 8.261766 6.764896 5.927111 15 H 11.419053 9.971639 8.834234 7.378767 6.384348 16 H 11.060359 9.558784 8.604579 7.102203 6.368541 17 H 11.060359 9.558784 8.604579 7.102203 6.368541 18 O 9.078464 7.699551 6.446225 5.067588 3.927437 19 H 7.381101 6.068513 4.732519 3.454536 2.184034 20 H 5.301514 4.265785 2.754786 2.184034 1.090000 21 H 2.854172 2.254263 1.070000 2.254263 2.784228 22 O 2.441460 1.275000 2.423639 2.925205 4.347181 23 H 1.090000 2.163046 3.547926 4.795280 6.063537 24 H 1.090000 2.163046 2.920524 4.351597 5.376322 25 H 1.090000 2.163046 2.920524 4.351597 5.376322 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 H 3.939000 3.454536 2.184034 1.090000 0.000000 11 H 3.454536 2.184034 1.090000 2.184034 2.514500 12 O 2.532973 1.500000 2.532973 3.840293 4.714771 13 C 2.962972 2.598076 3.897365 5.065383 6.034013 14 C 4.502725 4.006445 5.165731 6.445222 7.346476 15 H 4.986848 4.760642 6.029097 7.227812 8.185797 16 H 4.966596 4.319583 5.342449 6.665809 7.502585 17 H 4.966596 4.319583 5.342449 6.665809 7.502585 18 O 2.602374 2.894067 4.316400 5.223383 6.278908 19 H 1.090000 2.184034 3.454536 3.939000 5.029000 20 H 2.184034 3.454536 3.939000 3.454536 4.355242 21 H 4.202978 4.990781 4.715683 3.510637 3.817705 22 O 5.256983 5.102214 3.961241 2.636959 1.825981 23 H 7.262452 7.412702 6.416882 5.019925 4.353764 24 H 6.699370 7.133711 6.396983 4.994464 4.648712 25 H 6.699370 7.133711 6.396983 4.994464 4.648712 11 12 13 14 15 11 H 0.000000 12 O 2.742582 0.000000 13 C 4.234413 1.500000 0.000000 14 C 5.267541 2.632793 1.540000 0.000000 15 H 6.241502 3.528982 2.163046 1.090000 0.000000 16 H 5.313930 2.906681 2.163046 1.090000 1.779963 17 H 5.313930 2.906681 2.163046 1.090000 1.779963 18 O 4.914430 2.405852 1.275000 2.441460 2.541985 19 H 4.355242 2.742582 2.571965 4.053608 4.323155 20 H 5.029000 4.714771 5.009398 6.531114 6.836709 21 H 5.663328 6.470695 7.163686 8.701972 9.164902 22 O 4.331068 6.461973 7.699551 9.078464 9.862527 23 H 6.867100 8.848454 9.971639 11.419053 12.121665 24 H 7.057784 8.616080 9.558784 11.060359 11.649175 25 H 7.057784 8.616080 9.558784 11.060359 11.649175 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 O 3.140998 3.140998 0.000000 19 H 4.625832 4.625832 1.793991 0.000000 20 H 7.032016 7.032016 4.300172 2.514500 0.000000 21 H 9.102052 9.102052 6.681694 4.899157 2.550163 22 O 9.262939 9.262939 7.779942 6.312070 4.941486 23 H 11.649175 11.649175 9.862527 8.220378 6.274776 24 H 11.297789 11.437146 9.262939 7.536758 5.347983 25 H 11.437146 11.297789 9.262939 7.536758 5.347983 21 22 23 24 25 21 H 0.000000 22 O 3.372510 0.000000 23 H 3.902188 2.541985 0.000000 24 H 2.883039 3.140998 1.779963 0.000000 25 H 2.883039 3.140998 1.779963 1.779963 0.000000 Stoichiometry C10H11NO3 Framework group CS[SG(C10H7NO3),X(H4)] Deg. of freedom 45 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 -1.321538 5.230922 0.000000 2 6 0 -1.321538 3.690922 0.000000 3 7 0 -0.005179 2.930922 0.000000 4 6 0 -0.005179 1.410922 0.000000 5 6 0 1.228474 0.698672 0.000000 6 6 0 1.228474 -0.725828 0.000000 7 6 0 -0.005179 -1.438078 0.000000 8 6 0 -1.238832 -0.725828 0.000000 9 6 0 -1.238832 0.698672 0.000000 10 1 0 -2.182800 1.243672 0.000000 11 1 0 -2.182800 -1.270828 0.000000 12 8 0 -0.005179 -2.938078 0.000000 13 6 0 1.293859 -3.688078 0.000000 14 6 0 1.293859 -5.228078 0.000000 15 1 0 2.321521 -5.591412 0.000000 16 1 0 0.780028 -5.591412 0.889981 17 1 0 0.780028 -5.591412 -0.889981 18 8 0 2.398041 -3.050578 0.000000 19 1 0 2.172442 -1.270828 0.000000 20 1 0 2.172442 1.243672 0.000000 21 1 0 0.921468 3.465922 0.000000 22 8 0 -2.425720 3.053422 0.000000 23 1 0 -2.349200 5.594255 0.000000 24 1 0 -0.807707 5.594255 0.889981 25 1 0 -0.807707 5.594255 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6801736 0.2511094 0.2302661 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 341 symmetry adapted cartesian basis functions of A' symmetry. There are 131 symmetry adapted cartesian basis functions of A" symmetry. There are 313 symmetry adapted basis functions of A' symmetry. There are 131 symmetry adapted basis functions of A" symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 806.5032110455 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 444 RedAO= T EigKep= 1.09D-06 NBF= 313 131 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 313 131 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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') (A") (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (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. SCF Done: E(RB3LYP) = -668.267150031 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (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 -- -19.18426 -19.13270 -19.11415 -14.37103 -10.33981 Alpha occ. eigenvalues -- -10.31250 -10.24896 -10.23582 -10.20713 -10.19721 Alpha occ. eigenvalues -- -10.18907 -10.18843 -10.17636 -10.17525 -1.06558 Alpha occ. eigenvalues -- -1.02796 -1.00285 -0.90152 -0.83767 -0.77174 Alpha occ. eigenvalues -- -0.75904 -0.74548 -0.72376 -0.62674 -0.61546 Alpha occ. eigenvalues -- -0.57936 -0.56845 -0.52320 -0.51269 -0.49011 Alpha occ. eigenvalues -- -0.47403 -0.46905 -0.45884 -0.45155 -0.44548 Alpha occ. eigenvalues -- -0.43959 -0.42802 -0.42473 -0.41154 -0.40971 Alpha occ. eigenvalues -- -0.40114 -0.38923 -0.36792 -0.36253 -0.35663 Alpha occ. eigenvalues -- -0.33939 -0.29658 -0.28039 -0.26435 -0.25373 Alpha occ. eigenvalues -- -0.22368 Alpha virt. eigenvalues -- -0.04796 -0.02991 -0.02101 -0.01481 -0.00195 Alpha virt. eigenvalues -- 0.00509 0.01428 0.02546 0.03606 0.03993 Alpha virt. eigenvalues -- 0.04442 0.04726 0.04738 0.05226 0.05673 Alpha virt. eigenvalues -- 0.06169 0.06857 0.07108 0.08070 0.08345 Alpha virt. eigenvalues -- 0.09050 0.09547 0.10008 0.10467 0.11517 Alpha virt. eigenvalues -- 0.12253 0.12324 0.12842 0.13175 0.13794 Alpha virt. eigenvalues -- 0.13902 0.14120 0.14415 0.15145 0.15486 Alpha virt. eigenvalues -- 0.15556 0.15834 0.16678 0.17448 0.17914 Alpha virt. eigenvalues -- 0.18796 0.18931 0.18942 0.19225 0.20418 Alpha virt. eigenvalues -- 0.20829 0.21364 0.21702 0.22347 0.22781 Alpha virt. eigenvalues -- 0.23494 0.23509 0.23916 0.24663 0.25352 Alpha virt. eigenvalues -- 0.25536 0.26592 0.27159 0.27467 0.28213 Alpha virt. eigenvalues -- 0.28357 0.28700 0.28995 0.29473 0.29922 Alpha virt. eigenvalues -- 0.30702 0.31068 0.31527 0.32064 0.32225 Alpha virt. eigenvalues -- 0.32687 0.33235 0.34700 0.35873 0.36574 Alpha virt. eigenvalues -- 0.37053 0.37638 0.39202 0.39851 0.40443 Alpha virt. eigenvalues -- 0.40877 0.40970 0.42332 0.42785 0.44305 Alpha virt. eigenvalues -- 0.46075 0.48317 0.48842 0.49679 0.49992 Alpha virt. eigenvalues -- 0.50368 0.51503 0.52431 0.53116 0.53130 Alpha virt. eigenvalues -- 0.53507 0.54134 0.54202 0.54928 0.56258 Alpha virt. eigenvalues -- 0.57231 0.58697 0.59198 0.60056 0.60497 Alpha virt. eigenvalues -- 0.60894 0.61179 0.61496 0.61886 0.62731 Alpha virt. eigenvalues -- 0.64457 0.65265 0.66624 0.67487 0.67622 Alpha virt. eigenvalues -- 0.68361 0.69614 0.69936 0.70003 0.70830 Alpha virt. eigenvalues -- 0.71718 0.72774 0.74298 0.75502 0.75923 Alpha virt. eigenvalues -- 0.76053 0.76404 0.76938 0.78895 0.79352 Alpha virt. eigenvalues -- 0.81012 0.81200 0.81627 0.81940 0.82174 Alpha virt. eigenvalues -- 0.82874 0.83665 0.85909 0.86149 0.87717 Alpha virt. eigenvalues -- 0.88033 0.88574 0.90661 0.93245 0.94592 Alpha virt. eigenvalues -- 0.97156 0.99581 1.01004 1.01645 1.02437 Alpha virt. eigenvalues -- 1.03203 1.04059 1.04187 1.06160 1.07333 Alpha virt. eigenvalues -- 1.07822 1.08456 1.10544 1.11410 1.11418 Alpha virt. eigenvalues -- 1.12313 1.12636 1.12643 1.13754 1.14684 Alpha virt. eigenvalues -- 1.14908 1.18023 1.18594 1.20535 1.21418 Alpha virt. eigenvalues -- 1.21497 1.23029 1.23992 1.24368 1.25743 Alpha virt. eigenvalues -- 1.27618 1.27763 1.28989 1.30364 1.32779 Alpha virt. eigenvalues -- 1.33060 1.33695 1.35875 1.36836 1.38090 Alpha virt. eigenvalues -- 1.39364 1.40637 1.42160 1.42548 1.44991 Alpha virt. eigenvalues -- 1.45339 1.47502 1.48342 1.50041 1.51175 Alpha virt. eigenvalues -- 1.51690 1.52442 1.60585 1.60932 1.62084 Alpha virt. eigenvalues -- 1.63144 1.63811 1.65520 1.66367 1.69015 Alpha virt. eigenvalues -- 1.69170 1.69263 1.71454 1.72193 1.75460 Alpha virt. eigenvalues -- 1.75460 1.77945 1.79932 1.80110 1.82736 Alpha virt. eigenvalues -- 1.85646 1.86236 1.88669 1.91089 1.91241 Alpha virt. eigenvalues -- 1.95016 1.96857 1.98460 1.99625 1.99722 Alpha virt. eigenvalues -- 2.00747 2.03369 2.06129 2.12800 2.15414 Alpha virt. eigenvalues -- 2.17521 2.17694 2.19604 2.20475 2.20724 Alpha virt. eigenvalues -- 2.24709 2.27064 2.32411 2.33237 2.34609 Alpha virt. eigenvalues -- 2.35041 2.36209 2.38735 2.39508 2.41449 Alpha virt. eigenvalues -- 2.42358 2.46437 2.51734 2.55504 2.56839 Alpha virt. eigenvalues -- 2.61693 2.61711 2.62200 2.62585 2.62629 Alpha virt. eigenvalues -- 2.65241 2.67189 2.70636 2.74646 2.76520 Alpha virt. eigenvalues -- 2.78720 2.78978 2.80532 2.81519 2.82769 Alpha virt. eigenvalues -- 2.83569 2.84624 2.86231 2.87080 2.88210 Alpha virt. eigenvalues -- 2.89129 2.90873 2.99246 3.02228 3.07317 Alpha virt. eigenvalues -- 3.08401 3.08968 3.12487 3.12623 3.13431 Alpha virt. eigenvalues -- 3.15341 3.15584 3.15615 3.20613 3.21446 Alpha virt. eigenvalues -- 3.22929 3.27586 3.29062 3.31770 3.32410 Alpha virt. eigenvalues -- 3.32534 3.34213 3.36053 3.36310 3.37479 Alpha virt. eigenvalues -- 3.37676 3.38301 3.39793 3.41435 3.41850 Alpha virt. eigenvalues -- 3.42740 3.43878 3.45821 3.46474 3.48180 Alpha virt. eigenvalues -- 3.48659 3.50214 3.51334 3.53859 3.55528 Alpha virt. eigenvalues -- 3.55656 3.56886 3.58123 3.58152 3.58681 Alpha virt. eigenvalues -- 3.61043 3.64917 3.66697 3.67451 3.71626 Alpha virt. eigenvalues -- 3.71937 3.73087 3.75743 3.81973 3.83378 Alpha virt. eigenvalues -- 3.84686 3.86971 3.88262 3.88375 3.91120 Alpha virt. eigenvalues -- 3.95665 3.98799 4.03427 4.08263 4.08394 Alpha virt. eigenvalues -- 4.10700 4.17797 4.18508 4.23639 4.24076 Alpha virt. eigenvalues -- 4.27615 4.29793 4.31397 4.48418 4.50539 Alpha virt. eigenvalues -- 4.65818 4.75512 4.83570 4.95768 4.98765 Alpha virt. eigenvalues -- 5.01328 5.03812 5.04372 5.05908 5.13607 Alpha virt. eigenvalues -- 5.14961 5.25572 5.30731 5.35301 5.46918 Alpha virt. eigenvalues -- 5.64991 5.67419 5.88046 5.93109 6.75565 Alpha virt. eigenvalues -- 6.81084 6.87033 6.93785 6.94420 6.97331 Alpha virt. eigenvalues -- 7.01377 7.03453 7.05070 7.16790 7.24762 Alpha virt. eigenvalues -- 7.25570 7.27098 7.46253 7.48855 23.66148 Alpha virt. eigenvalues -- 23.82093 23.84530 23.91454 23.94024 23.97244 Alpha virt. eigenvalues -- 23.99856 24.00256 24.07398 24.10945 35.61144 Alpha virt. eigenvalues -- 49.95684 49.99669 50.00744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.643414 -0.000614 -0.112967 -0.234285 -0.129535 0.008681 2 C -0.000614 4.821730 0.326367 0.000152 -0.157417 0.006517 3 N -0.112967 0.326367 6.908037 0.046937 -0.175770 0.124051 4 C -0.234285 0.000152 0.046937 8.812740 -1.080076 0.257406 5 C -0.129535 -0.157417 -0.175770 -1.080076 16.482340 -3.406079 6 C 0.008681 0.006517 0.124051 0.257406 -3.406079 9.991550 7 C -0.003221 -0.013250 0.010171 -1.448064 0.492003 -0.596716 8 C 0.034169 -0.016161 0.087621 -0.156791 -4.189700 -0.594999 9 C 0.173148 0.023716 -0.035035 -0.343416 -0.954846 -0.949512 10 H 0.010343 0.013506 -0.003433 -0.136551 -0.019206 -0.011640 11 H 0.000272 0.001953 -0.000441 0.014899 -0.019728 0.044157 12 O 0.000015 0.000022 0.000428 -0.038728 0.057968 -0.110142 13 C 0.000003 -0.000738 0.000695 0.024481 -0.173962 0.138981 14 C 0.000004 0.000002 0.000010 0.012210 -0.034704 0.102868 15 H -0.000000 -0.000000 -0.000000 -0.000100 0.000520 0.000424 16 H 0.000000 0.000000 -0.000000 -0.000052 -0.000469 -0.002778 17 H 0.000000 0.000000 -0.000000 -0.000052 -0.000469 -0.002778 18 O -0.000011 -0.000139 0.000090 -0.005576 0.219354 0.067501 19 H 0.000055 0.000349 -0.000801 0.053279 -0.113878 0.551978 20 H -0.000745 0.003179 -0.002671 -0.065323 0.412382 -0.028332 21 H 0.030044 -0.023535 0.342174 -0.082274 -0.040127 0.031961 22 O 0.018212 0.409923 0.014208 -0.541346 -0.127416 0.026550 23 H 0.442796 -0.056826 0.001524 -0.002139 0.000350 -0.000055 24 H 0.378969 -0.022154 0.005606 0.001853 -0.001195 -0.000554 25 H 0.378969 -0.022154 0.005606 0.001853 -0.001195 -0.000554 7 8 9 10 11 12 1 C -0.003221 0.034169 0.173148 0.010343 0.000272 0.000015 2 C -0.013250 -0.016161 0.023716 0.013506 0.001953 0.000022 3 N 0.010171 0.087621 -0.035035 -0.003433 -0.000441 0.000428 4 C -1.448064 -0.156791 -0.343416 -0.136551 0.014899 -0.038728 5 C 0.492003 -4.189700 -0.954846 -0.019206 -0.019728 0.057968 6 C -0.596716 -0.594999 -0.949512 -0.011640 0.044157 -0.110142 7 C 8.471838 -1.034897 0.088046 0.035547 -0.060980 0.485183 8 C -1.034897 14.353263 -1.744774 -0.076988 0.483041 -0.414600 9 C 0.088046 -1.744774 8.767346 0.541936 -0.129286 0.062484 10 H 0.035547 -0.076988 0.541936 0.509570 -0.003704 -0.000398 11 H -0.060980 0.483041 -0.129286 -0.003704 0.559149 0.001794 12 O 0.485183 -0.414600 0.062484 -0.000398 0.001794 8.351103 13 C -0.157998 -0.067215 -0.009633 0.000448 0.002653 0.219671 14 C -0.189896 -0.008379 -0.013739 0.000061 -0.000623 -0.114717 15 H -0.006041 -0.000681 0.000002 0.000000 0.000001 0.003713 16 H 0.004008 0.002240 -0.000039 0.000000 -0.000002 0.002520 17 H 0.004008 0.002240 -0.000039 0.000000 -0.000002 0.002520 18 O -0.300239 -0.063886 0.006547 -0.000029 0.000031 -0.027282 19 H -0.148890 -0.017931 -0.002022 0.000099 -0.000213 -0.009085 20 H 0.001811 -0.007651 0.008922 -0.000293 0.000097 -0.000487 21 H -0.002723 0.014899 0.024663 -0.000283 0.000020 -0.000006 22 O -0.000363 0.239429 0.277271 -0.025411 0.000064 0.000040 23 H -0.000035 0.000369 -0.000588 0.000060 0.000000 -0.000000 24 H -0.000022 -0.000306 0.002116 0.000031 -0.000000 -0.000000 25 H -0.000022 -0.000306 0.002116 0.000031 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000003 0.000004 -0.000000 0.000000 0.000000 -0.000011 2 C -0.000738 0.000002 -0.000000 0.000000 0.000000 -0.000139 3 N 0.000695 0.000010 -0.000000 -0.000000 -0.000000 0.000090 4 C 0.024481 0.012210 -0.000100 -0.000052 -0.000052 -0.005576 5 C -0.173962 -0.034704 0.000520 -0.000469 -0.000469 0.219354 6 C 0.138981 0.102868 0.000424 -0.002778 -0.002778 0.067501 7 C -0.157998 -0.189896 -0.006041 0.004008 0.004008 -0.300239 8 C -0.067215 -0.008379 -0.000681 0.002240 0.002240 -0.063886 9 C -0.009633 -0.013739 0.000002 -0.000039 -0.000039 0.006547 10 H 0.000448 0.000061 0.000000 0.000000 0.000000 -0.000029 11 H 0.002653 -0.000623 0.000001 -0.000002 -0.000002 0.000031 12 O 0.219671 -0.114717 0.003713 0.002520 0.002520 -0.027282 13 C 4.815634 0.081372 -0.087164 -0.002642 -0.002642 0.431862 14 C 0.081372 5.563564 0.475620 0.362951 0.362951 -0.016116 15 H -0.087164 0.475620 0.504541 -0.025515 -0.025515 -0.001940 16 H -0.002642 0.362951 -0.025515 0.530506 -0.023356 0.001806 17 H -0.002642 0.362951 -0.025515 -0.023356 0.530506 0.001806 18 O 0.431862 -0.016116 -0.001940 0.001806 0.001806 8.135471 19 H 0.028013 0.012520 0.000089 0.000050 0.000050 -0.035366 20 H 0.002176 0.000265 -0.000000 -0.000000 -0.000000 0.000335 21 H -0.000055 -0.000001 0.000000 -0.000000 -0.000000 0.000003 22 O -0.000005 0.000000 -0.000000 -0.000000 -0.000000 0.000006 23 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 24 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000000 25 H -0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000055 -0.000745 0.030044 0.018212 0.442796 0.378969 2 C 0.000349 0.003179 -0.023535 0.409923 -0.056826 -0.022154 3 N -0.000801 -0.002671 0.342174 0.014208 0.001524 0.005606 4 C 0.053279 -0.065323 -0.082274 -0.541346 -0.002139 0.001853 5 C -0.113878 0.412382 -0.040127 -0.127416 0.000350 -0.001195 6 C 0.551978 -0.028332 0.031961 0.026550 -0.000055 -0.000554 7 C -0.148890 0.001811 -0.002723 -0.000363 -0.000035 -0.000022 8 C -0.017931 -0.007651 0.014899 0.239429 0.000369 -0.000306 9 C -0.002022 0.008922 0.024663 0.277271 -0.000588 0.002116 10 H 0.000099 -0.000293 -0.000283 -0.025411 0.000060 0.000031 11 H -0.000213 0.000097 0.000020 0.000064 0.000000 -0.000000 12 O -0.009085 -0.000487 -0.000006 0.000040 -0.000000 -0.000000 13 C 0.028013 0.002176 -0.000055 -0.000005 -0.000000 -0.000001 14 C 0.012520 0.000265 -0.000001 0.000000 -0.000000 -0.000000 15 H 0.000089 -0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H 0.000050 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 H 0.000050 -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 O -0.035366 0.000335 0.000003 0.000006 -0.000000 -0.000000 19 H 0.527577 -0.004661 -0.000028 -0.000022 0.000000 0.000000 20 H -0.004661 0.588221 0.007146 0.000037 0.000000 -0.000000 21 H -0.000028 0.007146 0.445608 0.006951 -0.000317 0.000244 22 O -0.000022 0.000037 0.006951 8.141132 0.000523 0.001187 23 H 0.000000 0.000000 -0.000317 0.000523 0.501294 -0.023272 24 H 0.000000 -0.000000 0.000244 0.001187 -0.023272 0.546179 25 H 0.000000 -0.000000 0.000244 0.001187 -0.023272 -0.029817 25 1 C 0.378969 2 C -0.022154 3 N 0.005606 4 C 0.001853 5 C -0.001195 6 C -0.000554 7 C -0.000022 8 C -0.000306 9 C 0.002116 10 H 0.000031 11 H -0.000000 12 O -0.000000 13 C -0.000001 14 C -0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000000 18 O -0.000000 19 H 0.000000 20 H -0.000000 21 H 0.000244 22 O 0.001187 23 H -0.023272 24 H -0.029817 25 H 0.546179 Mulliken charges: 1 1 C -0.637717 2 C 0.705571 3 N -0.542407 4 C 0.908965 5 C -1.039146 6 C 0.351514 7 C 0.370744 8 C -0.822008 9 C 0.204615 10 H 0.166304 11 H 0.106846 12 O -0.472016 13 C 0.756068 14 C -0.596222 15 H 0.162047 16 H 0.150773 17 H 0.150773 18 O -0.414225 19 H 0.158837 20 H 0.085594 21 H 0.245391 22 O -0.442157 23 H 0.159588 24 H 0.141134 25 H 0.141134 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.195860 2 C 0.705571 3 N -0.297015 4 C 0.908965 5 C -0.953552 6 C 0.510351 7 C 0.370744 8 C -0.715162 9 C 0.370918 12 O -0.472016 13 C 0.756068 14 C -0.132629 18 O -0.414225 22 O -0.442157 Electronic spatial extent (au): = 4519.1294 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7513 Y= 0.8688 Z= -0.0000 Tot= 1.9550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.4737 YY= -45.7212 ZZ= -85.3511 XY= 6.7275 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6250 YY= 28.1274 ZZ= -11.5024 XY= 6.7275 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6563 YYY= -12.5699 ZZZ= -0.0000 XYY= 28.0203 XXY= -3.4842 XXZ= 0.0000 XZZ= 0.4283 YZZ= -6.0504 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1108.7965 YYYY= -3585.5559 ZZZZ= -105.7929 XXXY= 819.3870 XXXZ= 0.0000 YYYX= 497.7069 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1010.5398 XXZZ= -196.7322 YYZZ= -805.6593 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 229.8460 N-N= 8.065032110455D+02 E-N=-3.173086934836D+03 KE= 6.638659909909D+02 Symmetry A' KE= 6.380216720701D+02 Symmetry A" KE= 2.584431892081D+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 0.010280008 -0.000000000 0.020004675 2 6 -0.017269006 -0.000000000 0.058914955 3 7 -0.036457186 0.000000000 -0.006434452 4 6 0.002265117 0.000000000 -0.026162223 5 6 -0.026697325 0.000000000 0.008584315 6 6 -0.013183447 -0.000000000 -0.022566898 7 6 0.018953947 0.000000000 0.007912053 8 6 0.023676804 0.000000000 0.002041714 9 6 0.014487921 -0.000000000 0.022744798 10 1 0.011697784 0.000000000 0.010132227 11 1 0.004403421 -0.000000000 -0.002915899 12 8 0.040997573 -0.000000000 0.003366607 13 6 0.051576668 0.000000000 -0.077046926 14 6 -0.016651102 -0.000000000 -0.021954256 15 1 -0.001186147 0.000000000 -0.006831341 16 1 -0.002733399 -0.000841566 0.001306935 17 1 -0.002733399 0.000841566 0.001306935 18 8 -0.079039530 -0.000000000 0.067569993 19 1 -0.012924688 0.000000000 -0.012396226 20 1 -0.003082197 0.000000000 0.003635657 21 1 -0.039739039 0.000000000 0.023736257 22 8 0.068192637 0.000000000 -0.055059531 23 1 0.001538249 0.000000000 0.004688974 24 1 0.001813169 -0.000045494 -0.002289171 25 1 0.001813169 0.000045494 -0.002289171 ------------------------------------------------------------------- Cartesian Forces: Max 0.079039530 RMS 0.023642818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102235458 RMS 0.025046055 Search for a local minimum. Step number 1 out of a maximum of 123 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 0.00270 0.00369 0.00369 0.01289 Eigenvalues --- 0.01517 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.07243 0.07243 Eigenvalues --- 0.07243 0.07243 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22978 0.24000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.30367 0.30367 0.32377 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.37230 0.38396 0.38761 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.74643 0.74643 RFO step: Lambda=-1.45954825D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.16951310 RMS(Int)= 0.00712105 Iteration 2 RMS(Cart)= 0.01770716 RMS(Int)= 0.00000956 Iteration 3 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 ClnCor: largest displacement from symmetrization is 5.77D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02012 0.00000 -0.02450 -0.02450 2.88567 R2 2.05980 -0.00301 0.00000 -0.00320 -0.00320 2.05660 R3 2.05980 0.00158 0.00000 0.00168 0.00168 2.06148 R4 2.05980 0.00158 0.00000 0.00168 0.00168 2.06148 R5 2.87238 -0.06946 0.00000 -0.08114 -0.08114 2.79124 R6 2.40940 -0.08659 0.00000 -0.05096 -0.05096 2.35844 R7 2.87238 -0.04127 0.00000 -0.04821 -0.04821 2.82417 R8 2.02201 -0.04628 0.00000 -0.04691 -0.04691 1.97510 R9 2.69191 -0.02898 0.00000 -0.02690 -0.02690 2.66501 R10 2.69191 -0.02520 0.00000 -0.02344 -0.02344 2.66848 R11 2.69191 -0.03010 0.00000 -0.02798 -0.02799 2.66393 R12 2.05980 -0.00449 0.00000 -0.00477 -0.00477 2.05503 R13 2.69191 -0.02593 0.00000 -0.02419 -0.02419 2.66772 R14 2.05980 -0.01739 0.00000 -0.01849 -0.01849 2.04131 R15 2.69191 -0.03503 0.00000 -0.03272 -0.03272 2.65920 R16 2.83459 -0.03228 0.00000 -0.03610 -0.03610 2.79849 R17 2.69191 -0.03011 0.00000 -0.02810 -0.02810 2.66382 R18 2.05980 -0.00527 0.00000 -0.00560 -0.00560 2.05420 R19 2.05980 -0.01520 0.00000 -0.01615 -0.01615 2.04365 R20 2.83459 -0.06179 0.00000 -0.06909 -0.06909 2.76550 R21 2.91018 -0.02617 0.00000 -0.03188 -0.03188 2.87830 R22 2.40940 -0.10224 0.00000 -0.06017 -0.06017 2.34923 R23 2.05980 -0.00340 0.00000 -0.00361 -0.00361 2.05619 R24 2.05980 0.00104 0.00000 0.00110 0.00110 2.06090 R25 2.05980 0.00104 0.00000 0.00110 0.00110 2.06090 A1 1.91063 -0.00655 0.00000 -0.01134 -0.01133 1.89931 A2 1.91063 0.00319 0.00000 0.00552 0.00552 1.91615 A3 1.91063 0.00319 0.00000 0.00552 0.00552 1.91615 A4 1.91063 0.00150 0.00000 0.00248 0.00249 1.91312 A5 1.91063 0.00150 0.00000 0.00248 0.00249 1.91312 A6 1.91063 -0.00283 0.00000 -0.00466 -0.00467 1.90596 A7 2.09440 -0.03421 0.00000 -0.04538 -0.04538 2.04902 A8 2.09440 0.00074 0.00000 0.00098 0.00098 2.09537 A9 2.09440 0.03347 0.00000 0.04440 0.04440 2.13880 A10 2.09440 0.06938 0.00000 0.09958 0.09958 2.19397 A11 2.09440 -0.03399 0.00000 -0.04860 -0.04860 2.04580 A12 2.09440 -0.03538 0.00000 -0.05098 -0.05098 2.04342 A13 2.09440 -0.03359 0.00000 -0.04453 -0.04453 2.04987 A14 2.09440 0.04294 0.00000 0.05700 0.05700 2.15139 A15 2.09440 -0.00935 0.00000 -0.01247 -0.01247 2.08193 A16 2.09440 0.01024 0.00000 0.01465 0.01465 2.10904 A17 2.09440 -0.00346 0.00000 -0.00448 -0.00448 2.08991 A18 2.09440 -0.00677 0.00000 -0.01017 -0.01017 2.08423 A19 2.09440 -0.00352 0.00000 -0.00529 -0.00530 2.08910 A20 2.09440 -0.00264 0.00000 -0.00491 -0.00491 2.08949 A21 2.09440 0.00616 0.00000 0.01020 0.01020 2.10460 A22 2.09440 -0.00523 0.00000 -0.00738 -0.00738 2.08702 A23 2.09440 0.05987 0.00000 0.07963 0.07963 2.17403 A24 2.09440 -0.05463 0.00000 -0.07225 -0.07225 2.02214 A25 2.09440 0.00887 0.00000 0.01224 0.01224 2.10663 A26 2.09440 -0.00410 0.00000 -0.00555 -0.00555 2.08885 A27 2.09440 -0.00477 0.00000 -0.00669 -0.00669 2.08770 A28 2.09440 -0.00101 0.00000 -0.00175 -0.00174 2.09265 A29 2.09440 0.00352 0.00000 0.00605 0.00604 2.10044 A30 2.09440 -0.00251 0.00000 -0.00430 -0.00430 2.09009 A31 2.09440 0.08680 0.00000 0.11515 0.11515 2.20954 A32 2.09440 -0.05298 0.00000 -0.07028 -0.07028 2.02411 A33 2.09440 0.04938 0.00000 0.06550 0.06550 2.15989 A34 2.09440 0.00360 0.00000 0.00478 0.00478 2.09918 A35 1.91063 -0.00902 0.00000 -0.01540 -0.01539 1.89525 A36 1.91063 0.00245 0.00000 0.00416 0.00416 1.91479 A37 1.91063 0.00245 0.00000 0.00416 0.00416 1.91479 A38 1.91063 0.00344 0.00000 0.00598 0.00599 1.91662 A39 1.91063 0.00344 0.00000 0.00598 0.00599 1.91662 A40 1.91063 -0.00275 0.00000 -0.00488 -0.00488 1.90575 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 -0.00022 0.00000 -0.00053 -0.00054 -1.04774 D4 2.09440 -0.00022 0.00000 -0.00053 -0.00054 2.09385 D5 1.04720 0.00022 0.00000 0.00053 0.00054 1.04774 D6 -2.09440 0.00022 0.00000 0.00053 0.00054 -2.09385 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -1.04720 0.00018 0.00000 0.00044 0.00044 -1.04676 D45 1.04720 -0.00018 0.00000 -0.00044 -0.00044 1.04676 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 2.09440 0.00018 0.00000 0.00044 0.00044 2.09483 D48 -2.09440 -0.00018 0.00000 -0.00044 -0.00044 -2.09483 Item Value Threshold Converged? Maximum Force 0.102235 0.000450 NO RMS Force 0.025046 0.000300 NO Maximum Displacement 0.488540 0.001800 NO RMS Displacement 0.166461 0.001200 NO Predicted change in Energy=-6.309625D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057715 0.000000 0.001298 2 6 0 -0.091314 0.000000 1.521041 3 7 0 1.147443 0.000000 2.325520 4 6 0 1.217963 0.000000 3.818342 5 6 0 2.498746 0.000000 4.408631 6 6 0 2.648425 0.000000 5.810352 7 6 0 1.503329 0.000000 6.635968 8 6 0 0.224183 0.000000 6.049490 9 6 0 0.075121 0.000000 4.647761 10 1 0 -0.915249 0.000000 4.213361 11 1 0 -0.658727 0.000000 6.683614 12 8 0 1.535094 0.000000 8.116526 13 6 0 2.728453 0.000000 8.963606 14 6 0 2.479817 0.000000 10.466304 15 1 0 3.440680 0.000000 10.976874 16 1 0 1.912935 0.888917 10.745308 17 1 0 1.912935 -0.888917 10.745308 18 8 0 3.889980 0.000000 8.520552 19 1 0 3.638116 0.000000 6.243226 20 1 0 3.383937 0.000000 3.776934 21 1 0 2.054561 0.000000 1.806352 22 8 0 -1.227378 0.000000 2.037706 23 1 0 -0.933207 0.000000 -0.448680 24 1 0 0.604067 0.889234 -0.316197 25 1 0 0.604067 -0.889234 -0.316197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527033 0.000000 3 N 2.567005 1.477060 0.000000 4 C 3.989486 2.644201 1.494487 0.000000 5 C 5.038175 3.878992 2.483016 1.410264 0.000000 6 C 6.360573 5.089632 3.794338 2.452412 1.409690 7 C 6.790335 5.357739 4.325115 2.832040 2.439649 8 C 6.050482 4.539426 3.836712 2.442461 2.804649 9 C 4.646496 3.131147 2.557866 1.412099 2.435393 10 H 4.322978 2.815574 2.796184 2.169477 3.419575 11 H 6.720613 5.193662 4.717546 3.425164 3.891682 12 O 8.248611 6.793057 5.803966 4.309867 3.831072 13 C 9.351781 7.958823 6.823766 5.362399 4.560764 14 C 10.741645 9.307440 8.249096 6.766659 6.057703 15 H 11.485109 10.093947 8.950132 7.495669 6.635440 16 H 10.939185 9.481259 8.501116 7.018263 6.425483 17 H 10.939185 9.481259 8.501116 7.018263 6.425483 18 O 9.341517 8.052568 6.774948 5.408369 4.340902 19 H 7.195897 6.017282 4.642399 3.425960 2.159608 20 H 5.031817 4.143238 2.666178 2.166370 1.087476 21 H 2.691768 2.164759 1.045178 2.178991 2.639915 22 O 2.407991 1.248032 2.392198 3.024955 4.416478 23 H 1.088305 2.142098 3.467750 4.778599 5.947417 24 H 1.090889 2.156324 2.839835 4.273408 5.167644 25 H 1.090889 2.156324 2.839835 4.273408 5.167644 6 7 8 9 10 6 C 0.000000 7 C 1.411697 0.000000 8 C 2.436009 1.407186 0.000000 9 C 2.823741 2.448008 1.409632 0.000000 10 H 3.905145 3.423236 2.160943 1.081451 0.000000 11 H 3.420504 2.162581 1.087035 2.164078 2.483537 12 O 2.560849 1.480899 2.447678 3.763489 4.608566 13 C 3.154270 2.630367 3.842323 5.066230 5.986768 14 C 4.659004 3.952847 4.959449 6.295872 7.115179 15 H 5.226913 4.753609 5.884299 7.168309 8.044826 16 H 5.068028 4.224290 5.068803 6.430226 7.173223 17 H 5.068028 4.224290 5.068803 6.430226 7.173223 18 O 2.981047 3.041013 4.420884 5.436143 6.453070 19 H 1.080217 2.170613 3.419426 3.903901 4.985327 20 H 2.162351 3.422099 3.892114 3.421491 4.321281 21 H 4.047800 4.860972 4.621093 3.462916 3.822756 22 O 5.408762 5.347969 4.266314 2.917000 2.197930 23 H 7.211350 7.491925 6.600436 5.195232 4.662076 24 H 6.519566 7.066258 6.438712 5.070641 4.859625 25 H 6.519566 7.066258 6.438712 5.070641 4.859625 11 12 13 14 15 11 H 0.000000 12 O 2.620322 0.000000 13 C 4.083057 1.463438 0.000000 14 C 4.915201 2.532579 1.523128 0.000000 15 H 5.936095 3.436982 2.135536 1.088090 0.000000 16 H 4.888862 2.800612 2.151675 1.090583 1.782639 17 H 4.888862 2.800612 2.151675 1.090583 1.782639 18 O 4.905616 2.389293 1.243158 2.403021 2.497077 19 H 4.319352 2.816372 2.868442 4.379046 4.737764 20 H 4.979149 4.717020 5.227927 6.750192 7.200164 21 H 5.581184 6.331519 7.188909 8.670387 9.274686 22 O 4.680580 6.677073 7.976007 9.207853 10.084616 23 H 7.137574 8.913768 10.099450 11.436154 12.234140 24 H 7.168176 8.530438 9.561302 10.980505 11.677781 25 H 7.168176 8.530438 9.561302 10.980505 11.677781 16 17 18 19 20 16 H 0.000000 17 H 1.777834 0.000000 18 O 3.106190 3.106190 0.000000 19 H 4.902567 4.902567 2.291211 0.000000 20 H 7.177203 7.177203 4.770533 2.479355 0.000000 21 H 8.984161 8.984161 6.960549 4.710997 2.377064 22 O 9.299143 9.299143 8.259215 6.431129 4.928401 23 H 11.584302 11.584302 10.183823 8.104234 6.040989 24 H 11.138672 11.279709 9.469746 7.281636 5.027140 25 H 11.279709 11.138672 9.469746 7.281636 5.027140 21 22 23 24 25 21 H 0.000000 22 O 3.290083 0.000000 23 H 3.743251 2.503728 0.000000 24 H 2.720273 3.112199 1.780870 0.000000 25 H 2.720273 3.112199 1.780870 1.778467 0.000000 Stoichiometry C10H11NO3 Framework group CS[SG(C10H7NO3),X(H4)] Deg. of freedom 45 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 -4.978931 2.054670 0.000000 2 6 0 -3.840587 1.036829 0.000000 3 7 0 -2.459781 1.561313 0.000000 4 6 0 -1.213493 0.736536 0.000000 5 6 0 0.019291 1.421437 0.000000 6 6 0 1.238819 0.714345 -0.000000 7 6 0 1.228743 -0.697316 -0.000000 8 6 0 -0.000000 -1.383146 -0.000000 9 6 0 -1.219168 -0.675551 0.000000 10 1 0 -2.154636 -1.218171 0.000000 11 1 0 -0.009750 -2.470137 -0.000000 12 8 0 2.442246 -1.546121 -0.000000 13 6 0 3.830616 -1.083434 -0.000000 14 6 0 4.896376 -2.171586 -0.000000 15 1 0 5.875882 -1.697764 -0.000000 16 1 0 4.786710 -2.793818 0.888917 17 1 0 4.786710 -2.793818 -0.888917 18 8 0 4.159105 0.115539 -0.000000 19 1 0 2.172654 1.257318 -0.000000 20 1 0 0.032348 2.508834 0.000000 21 1 0 -2.342969 2.599943 0.000000 22 8 0 -4.094637 -0.185072 0.000000 23 1 0 -5.927295 1.520805 0.000000 24 1 0 -4.912452 2.683068 0.889234 25 1 0 -4.912452 2.683068 -0.889234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7169888 0.2439113 0.2244521 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 341 symmetry adapted cartesian basis functions of A' symmetry. There are 131 symmetry adapted cartesian basis functions of A" symmetry. There are 313 symmetry adapted basis functions of A' symmetry. There are 131 symmetry adapted basis functions of A" symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 805.5814292347 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 444 RedAO= T EigKep= 1.15D-06 NBF= 313 131 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 313 131 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146421/Gau-2717758.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.889636 -0.000000 -0.000000 -0.456670 Ang= -54.34 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') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.315957954 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0059 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 0.008072799 0.000000000 0.013106193 2 6 -0.009239293 0.000000000 0.041464287 3 7 -0.028510407 0.000000000 -0.002969555 4 6 0.001973308 0.000000000 -0.028337682 5 6 -0.013094006 -0.000000000 0.008839888 6 6 -0.010400779 0.000000000 -0.003066500 7 6 0.011953825 -0.000000000 0.015646396 8 6 0.011437707 0.000000000 -0.000936690 9 6 0.010507348 0.000000000 0.006850803 10 1 0.003022919 0.000000000 0.000384283 11 1 0.002869700 0.000000000 -0.001638275 12 8 0.027593525 -0.000000000 0.003080503 13 6 0.038813095 -0.000000000 -0.049752421 14 6 -0.012044002 -0.000000000 -0.016228214 15 1 -0.000230295 -0.000000000 -0.003713851 16 1 -0.002249540 -0.000994285 0.001095901 17 1 -0.002249540 0.000994285 0.001095901 18 8 -0.063114203 -0.000000000 0.014825063 19 1 -0.001858505 -0.000000000 0.000478595 20 1 -0.001236968 -0.000000000 0.002591138 21 1 -0.025277641 -0.000000000 0.015720942 22 8 0.049690644 -0.000000000 -0.016697790 23 1 0.000812429 -0.000000000 0.002616815 24 1 0.001378940 -0.000184143 -0.002227865 25 1 0.001378940 0.000184143 -0.002227865 ------------------------------------------------------------------- Cartesian Forces: Max 0.063114203 RMS 0.015403119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064253365 RMS 0.015152624 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.88D-02 DEPred=-6.31D-02 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0001D-01 Trust test= 7.74D-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)= 0.29935261 RMS(Int)= 0.02413800 Iteration 2 RMS(Cart)= 0.06788024 RMS(Int)= 0.00048623 Iteration 3 RMS(Cart)= 0.00125744 RMS(Int)= 0.00002396 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00002396 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002396 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88567 -0.01008 -0.04901 0.00000 -0.04901 2.83666 R2 2.05660 -0.00182 -0.00641 0.00000 -0.00641 2.05019 R3 2.06148 0.00119 0.00336 0.00000 0.00336 2.06484 R4 2.06148 0.00119 0.00336 0.00000 0.00336 2.06484 R5 2.79124 -0.06332 -0.16229 0.00000 -0.16229 2.62895 R6 2.35844 -0.05215 -0.10192 0.00000 -0.10192 2.25651 R7 2.82417 -0.04865 -0.09643 0.00000 -0.09643 2.72774 R8 1.97510 -0.02975 -0.09381 0.00000 -0.09381 1.88129 R9 2.66501 -0.01477 -0.05380 0.00000 -0.05380 2.61121 R10 2.66848 -0.01671 -0.04687 0.00000 -0.04686 2.62162 R11 2.66393 -0.01968 -0.05597 0.00000 -0.05598 2.60794 R12 2.05503 -0.00251 -0.00954 0.00000 -0.00954 2.04549 R13 2.66772 -0.02177 -0.04839 0.00000 -0.04840 2.61932 R14 2.04131 -0.00151 -0.03698 0.00000 -0.03698 2.00434 R15 2.65920 -0.02126 -0.06544 0.00000 -0.06544 2.59376 R16 2.79849 -0.04987 -0.07219 0.00000 -0.07219 2.72630 R17 2.66382 -0.01916 -0.05619 0.00000 -0.05618 2.60764 R18 2.05420 -0.00329 -0.01121 0.00000 -0.01121 2.04299 R19 2.04365 -0.00292 -0.03231 0.00000 -0.03231 2.01134 R20 2.76550 -0.06399 -0.13819 0.00000 -0.13819 2.62731 R21 2.87830 -0.01477 -0.06377 0.00000 -0.06377 2.81453 R22 2.34923 -0.06425 -0.12035 0.00000 -0.12035 2.22888 R23 2.05619 -0.00195 -0.00722 0.00000 -0.00722 2.04897 R24 2.06090 0.00064 0.00221 0.00000 0.00221 2.06311 R25 2.06090 0.00064 0.00221 0.00000 0.00221 2.06311 A1 1.89931 -0.00390 -0.02266 0.00000 -0.02258 1.87673 A2 1.91615 0.00303 0.01104 0.00000 0.01102 1.92717 A3 1.91615 0.00303 0.01104 0.00000 0.01102 1.92717 A4 1.91312 0.00031 0.00498 0.00000 0.00506 1.91818 A5 1.91312 0.00031 0.00498 0.00000 0.00506 1.91818 A6 1.90596 -0.00276 -0.00934 0.00000 -0.00944 1.89652 A7 2.04902 -0.01541 -0.09076 0.00000 -0.09076 1.95826 A8 2.09537 0.01404 0.00195 0.00000 0.00195 2.09733 A9 2.13880 0.00137 0.08880 0.00000 0.08880 2.22760 A10 2.19397 0.00847 0.19915 0.00000 0.19915 2.39312 A11 2.04580 -0.00316 -0.09719 0.00000 -0.09719 1.94861 A12 2.04342 -0.00531 -0.10196 0.00000 -0.10196 1.94146 A13 2.04987 -0.00262 -0.08906 0.00000 -0.08906 1.96080 A14 2.15139 -0.00012 0.11400 0.00000 0.11399 2.26538 A15 2.08193 0.00274 -0.02494 0.00000 -0.02493 2.05700 A16 2.10904 -0.00016 0.02929 0.00000 0.02928 2.13832 A17 2.08991 0.00151 -0.00896 0.00000 -0.00896 2.08096 A18 2.08423 -0.00135 -0.02033 0.00000 -0.02032 2.06390 A19 2.08910 -0.00574 -0.01059 0.00000 -0.01062 2.07848 A20 2.08949 0.00408 -0.00981 0.00000 -0.00980 2.07969 A21 2.10460 0.00166 0.02041 0.00000 0.02042 2.12502 A22 2.08702 0.00897 -0.01476 0.00000 -0.01477 2.07225 A23 2.17403 0.00095 0.15926 0.00000 0.15927 2.33330 A24 2.02214 -0.00992 -0.14451 0.00000 -0.14450 1.87764 A25 2.10663 -0.00261 0.02448 0.00000 0.02449 2.13112 A26 2.08885 0.00095 -0.01109 0.00000 -0.01110 2.07775 A27 2.08770 0.00166 -0.01338 0.00000 -0.01339 2.07432 A28 2.09265 -0.00320 -0.00348 0.00000 -0.00346 2.08920 A29 2.10044 0.00072 0.01209 0.00000 0.01208 2.11251 A30 2.09009 0.00248 -0.00860 0.00000 -0.00862 2.08148 A31 2.20954 -0.02387 0.23029 0.00000 0.23029 2.43983 A32 2.02411 -0.02621 -0.14056 0.00000 -0.14056 1.88355 A33 2.15989 0.00296 0.13100 0.00000 0.13100 2.29089 A34 2.09918 0.02326 0.00956 0.00000 0.00956 2.10874 A35 1.89525 -0.00484 -0.03077 0.00000 -0.03072 1.86453 A36 1.91479 0.00213 0.00831 0.00000 0.00832 1.92311 A37 1.91479 0.00213 0.00831 0.00000 0.00832 1.92311 A38 1.91662 0.00169 0.01198 0.00000 0.01203 1.92866 A39 1.91662 0.00169 0.01198 0.00000 0.01203 1.92866 A40 1.90575 -0.00276 -0.00977 0.00000 -0.00981 1.89594 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.04774 -0.00019 -0.00108 0.00000 -0.00115 -1.04889 D4 2.09385 -0.00019 -0.00108 0.00000 -0.00115 2.09270 D5 1.04774 0.00019 0.00108 0.00000 0.00115 1.04889 D6 -2.09385 0.00019 0.00108 0.00000 0.00115 -2.09270 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 -1.04676 0.00038 0.00087 0.00000 0.00084 -1.04593 D45 1.04676 -0.00038 -0.00087 0.00000 -0.00084 1.04593 D46 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D47 2.09483 0.00038 0.00087 0.00000 0.00084 2.09567 D48 -2.09483 -0.00038 -0.00087 0.00000 -0.00084 -2.09567 Item Value Threshold Converged? Maximum Force 0.064253 0.000450 NO RMS Force 0.015153 0.000300 NO Maximum Displacement 0.970374 0.001800 NO RMS Displacement 0.328817 0.001200 NO Predicted change in Energy=-4.128443D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193653 -0.000000 0.127614 2 6 0 -0.244343 -0.000000 1.563391 3 7 0 0.834283 -0.000000 2.441996 4 6 0 1.033947 -0.000000 3.871581 5 6 0 2.372360 0.000000 4.215097 6 6 0 2.801618 0.000000 5.526705 7 6 0 1.860039 0.000000 6.543886 8 6 0 0.528592 -0.000000 6.210475 9 6 0 0.101132 -0.000000 4.898451 10 1 0 -0.942901 -0.000000 4.691460 11 1 0 -0.210164 -0.000000 6.999795 12 8 0 1.948675 0.000000 7.983857 13 6 0 2.909751 0.000000 8.988499 14 6 0 2.202506 0.000000 10.299251 15 1 0 2.966793 0.000000 11.068346 16 1 0 1.571723 0.886756 10.386973 17 1 0 1.571723 -0.886756 10.386973 18 8 0 4.088127 0.000000 8.937630 19 1 0 3.842656 0.000000 5.729726 20 1 0 3.119164 0.000000 3.431558 21 1 0 1.703408 0.000000 1.956496 22 8 0 -1.406874 -0.000000 1.836128 23 1 0 -0.700526 -0.000000 -0.486782 24 1 0 0.793174 0.887686 -0.088053 25 1 0 0.793174 -0.887686 -0.088053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501098 0.000000 3 N 2.401410 1.391180 0.000000 4 C 3.837106 2.638516 1.443460 0.000000 5 C 4.631876 3.725410 2.347247 1.381793 0.000000 6 C 5.995970 4.998573 3.658666 2.421589 1.380064 7 C 6.629132 5.406826 4.228201 2.797078 2.384478 8 C 6.092075 4.710926 3.780857 2.392866 2.716802 9 C 4.771734 3.352906 2.563529 1.387302 2.371803 10 H 4.703237 3.205121 2.866787 2.140124 3.349310 11 H 6.884035 5.436512 4.675938 3.366532 3.797890 12 O 8.049886 6.784668 5.652795 4.212783 3.792501 13 C 9.267819 8.067251 6.867624 5.449907 4.803557 14 C 10.368110 9.072063 7.975493 6.533030 6.086525 15 H 11.286714 10.032724 8.886028 7.451799 6.878980 16 H 10.389411 9.052074 8.028251 6.597414 6.286447 17 H 10.389411 9.052074 8.028251 6.597414 6.286447 18 O 9.632409 8.552759 7.265036 5.915477 5.024557 19 H 6.685723 5.836259 4.456398 3.367722 2.110894 20 H 4.413010 3.847496 2.489963 2.131138 1.082427 21 H 2.371533 1.987025 0.995535 2.028726 2.355584 22 O 2.341091 1.194096 2.321608 3.178157 4.465659 23 H 1.084914 2.100313 3.306567 4.690813 5.616965 24 H 1.092668 2.142823 2.681571 4.065053 4.668931 25 H 1.092668 2.142823 2.681571 4.065053 4.668931 6 7 8 9 10 6 C 0.000000 7 C 1.386084 0.000000 8 C 2.373645 1.372558 0.000000 9 C 2.772604 2.408571 1.379902 0.000000 10 H 3.836542 3.359755 2.114875 1.064354 0.000000 11 H 3.352734 2.119810 1.081104 2.124276 2.421841 12 O 2.600983 1.442696 2.271898 3.596269 4.381905 13 C 3.463483 2.660456 3.658871 4.961535 5.771262 14 C 4.810004 3.770948 4.418154 5.795206 6.429690 15 H 5.544102 4.657857 5.435415 6.802912 7.479998 16 H 5.091286 3.954590 4.395179 5.750900 6.288763 17 H 5.091286 3.954590 4.395179 5.750900 6.288763 18 O 3.645479 3.270226 4.484157 5.675482 6.583403 19 H 1.060650 2.143275 3.348753 3.832757 4.896892 20 H 2.119074 3.357377 3.799137 3.355636 4.252966 21 H 3.735299 4.590064 4.413223 3.349984 3.805651 22 O 5.597479 5.730246 4.783403 3.413489 2.892783 23 H 6.958954 7.482433 6.809111 5.444575 5.183912 24 H 6.028875 6.775604 6.366274 5.111959 5.161945 25 H 6.028875 6.775604 6.366274 5.111959 5.161945 11 12 13 14 15 11 H 0.000000 12 O 2.372544 0.000000 13 C 3.699839 1.390313 0.000000 14 C 4.087467 2.329266 1.489385 0.000000 15 H 5.161992 3.248174 2.080629 1.084269 0.000000 16 H 3.928668 2.589092 2.128940 1.091750 1.787967 17 H 3.928668 2.589092 2.128940 1.091750 1.787967 18 O 4.714924 2.342421 1.179474 2.325850 2.407767 19 H 4.247167 2.944193 3.389677 4.854962 5.409990 20 H 4.880239 4.700369 5.560885 6.928598 7.638307 21 H 5.394129 6.032350 7.134727 8.357671 9.199019 22 O 5.300526 7.003877 8.354021 9.200657 10.215812 23 H 7.502619 8.875247 10.139776 11.169876 12.123127 24 H 7.213339 8.202372 9.362247 10.519995 11.400782 25 H 7.213339 8.202372 9.362247 10.519995 11.400782 16 17 18 19 20 16 H 0.000000 17 H 1.773513 0.000000 18 O 3.036317 3.036317 0.000000 19 H 5.256750 5.256750 3.217281 0.000000 20 H 7.180439 7.180439 5.590681 2.409360 0.000000 21 H 8.478009 8.478009 7.377202 4.337471 2.044547 22 O 9.098095 9.098095 8.979219 6.535877 4.799002 23 H 11.143967 11.143967 10.571222 7.699707 5.472059 24 H 10.503919 10.652744 9.649230 6.628264 4.311134 25 H 10.652744 10.503919 9.649230 6.628264 4.311134 21 22 23 24 25 21 H 0.000000 22 O 3.112611 0.000000 23 H 3.427610 2.427929 0.000000 24 H 2.407632 3.054614 1.782725 0.000000 25 H 2.407632 3.054614 1.782725 1.775371 0.000000 Stoichiometry C10H11NO3 Framework group CS[SG(C10H7NO3),X(H4)] Deg. of freedom 45 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 -4.245840 3.084015 0.000000 2 6 0 -3.633711 1.713398 0.000000 3 7 0 -2.243268 1.758693 0.000000 4 6 0 -1.154180 0.811348 0.000000 5 6 0 0.080968 1.430833 -0.000000 6 6 0 1.265805 0.723204 -0.000000 7 6 0 1.223260 -0.662228 -0.000000 8 6 0 -0.000000 -1.284763 0.000000 9 6 0 -1.183754 -0.575639 0.000000 10 1 0 -2.107210 -1.104863 0.000000 11 1 0 -0.039126 -2.365158 0.000000 12 8 0 2.235412 -1.690294 -0.000000 13 6 0 3.619917 -1.817243 -0.000000 14 6 0 3.946863 -3.270299 -0.000000 15 1 0 5.028291 -3.348745 -0.000000 16 1 0 3.528613 -3.750559 0.886756 17 1 0 3.528613 -3.750559 -0.886756 18 8 0 4.475440 -1.005308 -0.000000 19 1 0 2.184396 1.253456 -0.000000 20 1 0 0.129961 2.512151 -0.000000 21 1 0 -1.906350 2.695484 0.000000 22 8 0 -4.331633 0.744497 0.000000 23 1 0 -5.323700 2.960494 0.000000 24 1 0 -3.935165 3.640269 0.887686 25 1 0 -3.935165 3.640269 -0.887686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7855151 0.2401361 0.2216927 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 341 symmetry adapted cartesian basis functions of A' symmetry. There are 131 symmetry adapted cartesian basis functions of A" symmetry. There are 313 symmetry adapted basis functions of A' symmetry. There are 131 symmetry adapted basis functions of A" symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 814.9892599488 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 444 RedAO= T EigKep= 1.06D-06 NBF= 313 131 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 313 131 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146421/Gau-2717758.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.994684 -0.000000 0.000000 0.102973 Ang= 11.82 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') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.317468178 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0036 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 0.006446809 -0.000000000 -0.006879533 2 6 0.023663573 -0.000000000 0.001794190 3 7 -0.015951428 -0.000000000 0.016076561 4 6 0.000043059 -0.000000000 -0.027065540 5 6 0.010365952 -0.000000000 0.002963912 6 6 0.001862378 -0.000000000 0.014445054 7 6 0.000413357 0.000000000 0.027637986 8 6 -0.016012168 -0.000000000 -0.003372012 9 6 -0.002688903 -0.000000000 -0.009131523 10 1 -0.012021995 -0.000000000 -0.004442875 11 1 0.000389792 -0.000000000 0.000956393 12 8 0.012272694 0.000000000 -0.010356087 13 6 -0.028998620 0.000000000 -0.003947067 14 6 -0.009022023 -0.000000000 0.005550810 15 1 -0.001324237 0.000000000 0.003647319 16 1 -0.001140232 -0.001282566 0.001194974 17 1 -0.001140232 0.001282566 0.001194974 18 8 0.031919835 -0.000000000 -0.027684764 19 1 0.015066146 0.000000000 0.005058601 20 1 0.002298801 0.000000000 0.000017731 21 1 0.010603517 -0.000000000 -0.004074304 22 8 -0.028474706 -0.000000000 0.023441880 23 1 0.000581347 0.000000000 -0.002223121 24 1 0.000423641 -0.000368686 -0.002401780 25 1 0.000423641 0.000368686 -0.002401780 ------------------------------------------------------------------- Cartesian Forces: Max 0.031919835 RMS 0.010528693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056054843 RMS 0.012358377 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00277 0.00369 0.00369 0.01266 Eigenvalues --- 0.01505 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.07098 0.07164 Eigenvalues --- 0.07385 0.07472 0.15879 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.19509 0.22005 Eigenvalues --- 0.22931 0.22978 0.24091 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25988 0.28518 Eigenvalues --- 0.29060 0.30300 0.31153 0.32279 0.32482 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35060 Eigenvalues --- 0.37645 0.38112 0.38707 0.41697 0.41790 Eigenvalues --- 0.41790 0.44206 0.74627 0.78107 RFO step: Lambda=-3.32631132D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.48916. Iteration 1 RMS(Cart)= 0.20255691 RMS(Int)= 0.01520647 Iteration 2 RMS(Cart)= 0.08940043 RMS(Int)= 0.00218689 Iteration 3 RMS(Cart)= 0.00415816 RMS(Int)= 0.00002406 Iteration 4 RMS(Cart)= 0.00000420 RMS(Int)= 0.00002399 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002399 ClnCor: largest displacement from symmetrization is 5.75D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83666 0.01560 0.02397 0.01131 0.03528 2.87194 R2 2.05019 0.00078 0.00313 -0.00110 0.00203 2.05222 R3 2.06484 0.00041 -0.00164 0.00198 0.00034 2.06518 R4 2.06484 0.00041 -0.00164 0.00198 0.00034 2.06518 R5 2.62895 -0.00953 0.07939 -0.10152 -0.02214 2.60681 R6 2.25651 0.03308 0.04986 -0.00833 0.04153 2.29804 R7 2.72774 -0.02279 0.04717 -0.10246 -0.05530 2.67245 R8 1.88129 0.01124 0.04589 -0.01895 0.02694 1.90823 R9 2.61121 0.01804 0.02632 0.00627 0.03256 2.64377 R10 2.62162 0.00486 0.02292 -0.01103 0.01188 2.63350 R11 2.60794 0.00753 0.02739 -0.01127 0.01610 2.62404 R12 2.04549 0.00157 0.00467 -0.00083 0.00384 2.04933 R13 2.61932 -0.00017 0.02368 -0.02269 0.00099 2.62031 R14 2.00434 0.01576 0.01809 0.02032 0.03840 2.04274 R15 2.59376 0.01839 0.03201 -0.00037 0.03167 2.62543 R16 2.72630 -0.03019 0.03531 -0.10953 -0.07421 2.65209 R17 2.60764 0.00743 0.02748 -0.01069 0.01681 2.62445 R18 2.04299 0.00043 0.00548 -0.00332 0.00216 2.04515 R19 2.01134 0.01266 0.01580 0.01422 0.03003 2.04136 R20 2.62731 -0.02119 0.06760 -0.11405 -0.04646 2.58086 R21 2.81453 0.01619 0.03119 0.00551 0.03670 2.85123 R22 2.22888 0.03308 0.05887 -0.01547 0.04340 2.27228 R23 2.04897 0.00165 0.00353 -0.00005 0.00348 2.05245 R24 2.06311 -0.00029 -0.00108 0.00037 -0.00071 2.06240 R25 2.06311 -0.00029 -0.00108 0.00037 -0.00071 2.06240 A1 1.87673 0.00206 0.01105 -0.00397 0.00702 1.88375 A2 1.92717 0.00259 -0.00539 0.01442 0.00899 1.93617 A3 1.92717 0.00259 -0.00539 0.01442 0.00899 1.93617 A4 1.91818 -0.00236 -0.00247 -0.00610 -0.00863 1.90955 A5 1.91818 -0.00236 -0.00247 -0.00610 -0.00863 1.90955 A6 1.89652 -0.00252 0.00462 -0.01258 -0.00797 1.88855 A7 1.95826 0.00615 0.04439 -0.01281 0.03158 1.98985 A8 2.09733 0.01534 -0.00096 0.05190 0.05095 2.14827 A9 2.22760 -0.02149 -0.04344 -0.03909 -0.08253 2.14507 A10 2.39312 -0.02942 -0.09742 -0.04899 -0.14641 2.24671 A11 1.94861 0.01623 0.04754 0.03119 0.07873 2.02734 A12 1.94146 0.01319 0.04987 0.01781 0.06768 2.00914 A13 1.96080 0.02618 0.04357 0.04482 0.08840 2.04921 A14 2.26538 -0.03141 -0.05576 -0.06116 -0.11690 2.14848 A15 2.05700 0.00523 0.01219 0.01635 0.02850 2.08550 A16 2.13832 -0.00332 -0.01432 -0.00669 -0.02106 2.11726 A17 2.08096 0.00337 0.00438 0.01135 0.01576 2.09672 A18 2.06390 -0.00006 0.00994 -0.00466 0.00530 2.06921 A19 2.07848 -0.00281 0.00519 -0.01609 -0.01090 2.06758 A20 2.07969 0.00349 0.00479 0.01706 0.02185 2.10154 A21 2.12502 -0.00068 -0.00999 -0.00097 -0.01095 2.11406 A22 2.07225 0.00822 0.00722 0.03073 0.03800 2.11024 A23 2.33330 -0.03818 -0.07791 -0.07208 -0.15001 2.18329 A24 1.87764 0.02996 0.07068 0.04135 0.11201 1.98965 A25 2.13112 -0.00535 -0.01198 -0.01579 -0.02772 2.10340 A26 2.07775 0.00172 0.00543 0.00441 0.00982 2.08756 A27 2.07432 0.00364 0.00655 0.01138 0.01790 2.09222 A28 2.08920 -0.00197 0.00169 -0.00851 -0.00681 2.08238 A29 2.11251 -0.00105 -0.00591 -0.00367 -0.00958 2.10293 A30 2.08148 0.00301 0.00421 0.01218 0.01639 2.09787 A31 2.43983 -0.05605 -0.11265 -0.14853 -0.26118 2.17865 A32 1.88355 0.00586 0.06876 -0.03054 0.03822 1.92177 A33 2.29089 -0.03222 -0.06408 -0.05705 -0.12113 2.16977 A34 2.10874 0.02636 -0.00468 0.08758 0.08291 2.19165 A35 1.86453 0.00489 0.01503 0.00377 0.01870 1.88323 A36 1.92311 0.00127 -0.00407 0.00757 0.00346 1.92657 A37 1.92311 0.00127 -0.00407 0.00757 0.00346 1.92657 A38 1.92866 -0.00231 -0.00589 -0.00050 -0.00648 1.92217 A39 1.92866 -0.00231 -0.00589 -0.00050 -0.00648 1.92217 A40 1.89594 -0.00269 0.00480 -0.01728 -0.01247 1.88347 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04889 -0.00011 0.00056 -0.00149 -0.00091 -1.04980 D4 2.09270 -0.00011 0.00056 -0.00149 -0.00091 2.09180 D5 1.04889 0.00011 -0.00056 0.00149 0.00091 1.04980 D6 -2.09270 0.00011 -0.00056 0.00149 0.00091 -2.09180 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -1.04593 0.00086 -0.00041 0.00591 0.00554 -1.04038 D45 1.04593 -0.00086 0.00041 -0.00591 -0.00554 1.04038 D46 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 2.09567 0.00086 -0.00041 0.00591 0.00554 2.10121 D48 -2.09567 -0.00086 0.00041 -0.00591 -0.00554 -2.10121 Item Value Threshold Converged? Maximum Force 0.056055 0.000450 NO RMS Force 0.012358 0.000300 NO Maximum Displacement 1.214558 0.001800 NO RMS Displacement 0.280195 0.001200 NO Predicted change in Energy=-3.069878D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174710 -0.000000 0.185061 2 6 0 -0.092056 -0.000000 1.681232 3 7 0 1.049963 -0.000000 2.454998 4 6 0 1.163572 -0.000000 3.864626 5 6 0 2.453249 0.000000 4.406836 6 6 0 2.658664 0.000000 5.780142 7 6 0 1.550843 0.000000 6.614061 8 6 0 0.263793 -0.000000 6.090892 9 6 0 0.061034 -0.000000 4.716973 10 1 0 -0.941927 -0.000000 4.315734 11 1 0 -0.585877 -0.000000 6.761205 12 8 0 1.596826 0.000000 8.016730 13 6 0 2.742875 0.000000 8.759556 14 6 0 2.407566 0.000000 10.230633 15 1 0 3.341062 0.000000 10.785810 16 1 0 1.818485 0.882463 10.486253 17 1 0 1.818485 -0.882463 10.486253 18 8 0 3.851914 0.000000 8.294913 19 1 0 3.661614 0.000000 6.183372 20 1 0 3.318608 0.000000 3.753226 21 1 0 1.926898 0.000000 1.954339 22 8 0 -1.211643 -0.000000 2.155946 23 1 0 -0.783803 -0.000000 -0.325456 24 1 0 0.743417 0.885284 -0.110168 25 1 0 0.743417 -0.885284 -0.110168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519767 0.000000 3 N 2.432835 1.379465 0.000000 4 C 3.810125 2.518693 1.414199 0.000000 5 C 4.797409 3.729276 2.403931 1.399021 0.000000 6 C 6.121680 4.936348 3.693847 2.429919 1.388584 7 C 6.574632 5.199223 4.189114 2.776575 2.384570 8 C 5.906503 4.423995 3.719917 2.401221 2.762202 9 C 4.533338 3.039599 2.468706 1.393587 2.412235 10 H 4.278942 2.768191 2.725796 2.153282 3.396398 11 H 6.619982 5.103918 4.606450 3.383894 3.844390 12 O 7.959740 6.556742 5.588553 4.174647 3.710094 13 C 8.950835 7.624927 6.527894 5.143397 4.362345 14 C 10.290732 8.907321 7.893261 6.486413 5.823975 15 H 11.063529 9.730347 8.640114 7.255636 6.440460 16 H 10.468778 9.053028 8.116060 6.712198 6.175838 17 H 10.468778 9.053028 8.116060 6.712198 6.175838 18 O 8.904580 7.700369 6.477309 5.182145 4.131998 19 H 6.938172 5.861681 4.552086 3.408342 2.148540 20 H 4.755618 3.990714 2.613838 2.157914 1.084460 21 H 2.490082 2.037343 1.009790 2.057150 2.508344 22 O 2.409639 1.216070 2.281292 2.925958 4.300923 23 H 1.085990 2.122571 3.330709 4.620504 5.733507 24 H 1.092847 2.165838 2.730893 4.093805 4.910252 25 H 1.092847 2.165838 2.730893 4.093805 4.910252 6 7 8 9 10 6 C 0.000000 7 C 1.386610 0.000000 8 C 2.414948 1.389317 0.000000 9 C 2.806780 2.412151 1.388799 0.000000 10 H 3.886997 3.390606 2.145914 1.080242 0.000000 11 H 3.389621 2.141780 1.082247 2.144149 2.471254 12 O 2.475849 1.403423 2.342185 3.639650 4.488055 13 C 2.980603 2.454402 3.642474 4.851262 5.772808 14 C 4.457568 3.716661 4.661890 5.992216 6.797435 15 H 5.051968 4.539645 5.613541 6.898505 7.759245 16 H 4.861288 3.980484 4.744998 6.095242 6.817179 17 H 4.861288 3.980484 4.744998 6.095242 6.817179 18 O 2.783508 2.849595 4.210976 5.212718 6.230151 19 H 1.080972 2.154262 3.399078 3.887737 4.967963 20 H 2.131646 3.362940 3.846631 3.397146 4.297508 21 H 3.895158 4.674872 4.458362 3.333707 3.715689 22 O 5.302271 5.244627 4.202465 2.859819 2.176564 23 H 7.009202 7.321712 6.501306 5.112714 4.643883 24 H 6.256809 6.830147 6.282269 4.954862 4.817958 25 H 6.256809 6.830147 6.282269 4.954862 4.817958 11 12 13 14 15 11 H 0.000000 12 O 2.518042 0.000000 13 C 3.882524 1.365730 0.000000 14 C 4.582317 2.357682 1.508807 0.000000 15 H 5.623015 3.272639 2.112708 1.086111 0.000000 16 H 4.520584 2.631809 2.148190 1.091375 1.785137 17 H 4.520584 2.631809 2.148190 1.091375 1.785137 18 O 4.695343 2.272182 1.202439 2.415192 2.542742 19 H 4.286614 2.761259 2.735106 4.237093 4.613588 20 H 4.928786 4.598043 5.039326 6.541161 7.032620 21 H 5.424021 6.071371 6.853962 8.290240 8.943978 22 O 4.647579 6.498945 7.697134 8.848686 9.757135 23 H 7.089424 8.675221 9.745507 11.027957 11.852205 24 H 7.054538 8.219398 9.135292 10.511197 11.236273 25 H 7.054538 8.219398 9.135292 10.511197 11.236273 16 17 18 19 20 16 H 0.000000 17 H 1.764927 0.000000 18 O 3.116977 3.116977 0.000000 19 H 4.763470 4.763470 2.120099 0.000000 20 H 6.954334 6.954334 4.572891 2.454233 0.000000 21 H 8.578115 8.578115 6.626354 4.570991 2.274391 22 O 8.908111 8.908111 7.957797 6.322087 4.803590 23 H 11.155434 11.155434 9.787780 7.882041 5.784931 24 H 10.650818 10.796520 9.005102 6.993443 4.726643 25 H 10.796520 10.650818 9.005102 6.993443 4.726643 21 22 23 24 25 21 H 0.000000 22 O 3.145010 0.000000 23 H 3.541944 2.518015 0.000000 24 H 2.539004 3.121098 1.778336 0.000000 25 H 2.539004 3.121098 1.778336 1.770568 0.000000 Stoichiometry C10H11NO3 Framework group CS[SG(C10H7NO3),X(H4)] Deg. of freedom 45 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 -0.509687 5.148886 -0.000000 2 6 0 -0.965790 3.699175 -0.000000 3 7 0 0.067779 2.785579 -0.000000 4 6 0 0.000000 1.373006 -0.000000 5 6 0 1.209655 0.670159 0.000000 6 6 0 1.237576 -0.718144 0.000000 7 6 0 0.032116 -1.403384 0.000000 8 6 0 -1.177371 -0.719758 -0.000000 9 6 0 -1.202580 0.668813 -0.000000 10 1 0 -2.145924 1.195145 -0.000000 11 1 0 -2.105860 -1.275785 -0.000000 12 8 0 -0.101842 -2.800399 0.000000 13 6 0 0.939685 -3.683824 0.000000 14 6 0 0.418814 -5.099873 0.000000 15 1 0 1.273559 -5.769984 0.000000 16 1 0 -0.198142 -5.277979 0.882463 17 1 0 -0.198142 -5.277979 -0.882463 18 8 0 2.099080 -3.364978 0.000000 19 1 0 2.180654 -1.246449 0.000000 20 1 0 2.151566 1.207612 0.000000 21 1 0 1.001591 3.169859 0.000000 22 8 0 -2.136935 3.371690 -0.000000 23 1 0 -1.394960 5.777906 -0.000000 24 1 0 0.092135 5.368882 0.885284 25 1 0 0.092135 5.368882 -0.885284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7691808 0.2647142 0.2423471 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 341 symmetry adapted cartesian basis functions of A' symmetry. There are 131 symmetry adapted cartesian basis functions of A" symmetry. There are 313 symmetry adapted basis functions of A' symmetry. There are 131 symmetry adapted basis functions of A" symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 831.5917172889 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 444 RedAO= T EigKep= 1.51D-06 NBF= 313 131 NBsUse= 443 1.00D-06 EigRej= 9.26D-07 NBFU= 312 131 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146421/Gau-2717758.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.910600 -0.000000 0.000000 0.413288 Ang= 48.82 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') (A") (A') (A") Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.349810027 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0039 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 -0.000699642 -0.000000000 0.001937397 2 6 0.004444770 -0.000000000 0.004077138 3 7 -0.000434274 -0.000000000 -0.001073949 4 6 0.003777991 -0.000000000 -0.007121388 5 6 -0.003330691 0.000000000 0.001008573 6 6 0.005042402 -0.000000000 -0.005008541 7 6 -0.000453096 0.000000000 0.009839121 8 6 0.001151196 0.000000000 -0.002600355 9 6 -0.003480016 -0.000000000 0.005599103 10 1 0.002523282 -0.000000000 -0.000024432 11 1 0.000579351 -0.000000000 0.000833065 12 8 0.000180060 0.000000000 0.001000229 13 6 -0.004569988 -0.000000000 -0.005268949 14 6 0.002162359 -0.000000000 -0.002768712 15 1 -0.000163421 -0.000000000 0.001807333 16 1 -0.000169182 -0.000192009 -0.000377829 17 1 -0.000169182 0.000192009 -0.000377829 18 8 0.001756651 -0.000000000 0.005534456 19 1 -0.003980089 -0.000000000 -0.001806870 20 1 -0.000175808 0.000000000 -0.000795565 21 1 -0.000882346 0.000000000 0.000758963 22 8 -0.002737368 -0.000000000 -0.003578822 23 1 -0.000091992 -0.000000000 -0.001148212 24 1 -0.000140484 -0.000027136 -0.000221962 25 1 -0.000140484 0.000027136 -0.000221962 ------------------------------------------------------------------- Cartesian Forces: Max 0.009839121 RMS 0.002497653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012445069 RMS 0.002453250 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -3.23D-02 DEPred=-3.07D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 8.4853D-01 1.4075D+00 Trust test= 1.05D+00 RLast= 4.69D-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 0.00269 0.00369 0.00369 0.01284 Eigenvalues --- 0.01521 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.06992 0.07119 Eigenvalues --- 0.07298 0.07316 0.15806 0.15950 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16074 0.20392 0.21991 Eigenvalues --- 0.22851 0.23025 0.24011 0.24740 0.25000 Eigenvalues --- 0.25000 0.25000 0.25600 0.26971 0.28499 Eigenvalues --- 0.29849 0.30907 0.31105 0.31939 0.32463 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34873 0.35665 Eigenvalues --- 0.37654 0.38268 0.38733 0.41759 0.41790 Eigenvalues --- 0.42617 0.44824 0.74600 0.79994 RFO step: Lambda=-8.76047008D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.08468. Iteration 1 RMS(Cart)= 0.04333077 RMS(Int)= 0.00070850 Iteration 2 RMS(Cart)= 0.00126762 RMS(Int)= 0.00001175 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001175 ClnCor: largest displacement from symmetrization is 3.33D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87194 -0.00053 -0.00299 0.00585 0.00287 2.87481 R2 2.05222 0.00062 -0.00017 0.00190 0.00172 2.05395 R3 2.06518 -0.00004 -0.00003 0.00014 0.00011 2.06529 R4 2.06518 -0.00004 -0.00003 0.00014 0.00011 2.06529 R5 2.60681 -0.00100 0.00187 -0.01164 -0.00977 2.59704 R6 2.29804 0.00112 -0.00352 0.00521 0.00169 2.29973 R7 2.67245 -0.00047 0.00468 -0.01568 -0.01100 2.66145 R8 1.90823 -0.00114 -0.00228 -0.00013 -0.00241 1.90581 R9 2.64377 -0.00220 -0.00276 0.00021 -0.00255 2.64122 R10 2.63350 0.00336 -0.00101 0.00819 0.00718 2.64068 R11 2.62404 0.00116 -0.00136 0.00418 0.00281 2.62686 R12 2.04933 0.00034 -0.00033 0.00143 0.00110 2.05044 R13 2.62031 0.00515 -0.00008 0.01057 0.01049 2.63081 R14 2.04274 -0.00437 -0.00325 -0.00526 -0.00851 2.03423 R15 2.62543 -0.00030 -0.00268 0.00448 0.00180 2.62723 R16 2.65209 -0.00048 0.00628 -0.01810 -0.01182 2.64027 R17 2.62445 -0.00016 -0.00142 0.00113 -0.00030 2.62415 R18 2.04515 0.00006 -0.00018 0.00017 -0.00001 2.04514 R19 2.04136 -0.00233 -0.00254 -0.00117 -0.00371 2.03765 R20 2.58086 -0.00176 0.00393 -0.01843 -0.01449 2.56636 R21 2.85123 -0.00204 -0.00311 0.00090 -0.00221 2.84902 R22 2.27228 -0.00052 -0.00368 0.00275 -0.00093 2.27136 R23 2.05245 0.00078 -0.00029 0.00269 0.00239 2.05484 R24 2.06240 -0.00015 0.00006 -0.00049 -0.00043 2.06196 R25 2.06240 -0.00015 0.00006 -0.00049 -0.00043 2.06196 A1 1.88375 0.00132 -0.00059 0.00975 0.00914 1.89289 A2 1.93617 0.00006 -0.00076 0.00332 0.00255 1.93872 A3 1.93617 0.00006 -0.00076 0.00332 0.00255 1.93872 A4 1.90955 -0.00065 0.00073 -0.00624 -0.00552 1.90403 A5 1.90955 -0.00065 0.00073 -0.00624 -0.00552 1.90403 A6 1.88855 -0.00016 0.00068 -0.00421 -0.00353 1.88501 A7 1.98985 -0.00234 -0.00267 -0.00551 -0.00818 1.98166 A8 2.14827 -0.00384 -0.00431 -0.00347 -0.00779 2.14049 A9 2.14507 0.00618 0.00699 0.00898 0.01597 2.16104 A10 2.24671 0.00523 0.01240 -0.00135 0.01105 2.25776 A11 2.02734 -0.00240 -0.00667 0.00368 -0.00299 2.02435 A12 2.00914 -0.00282 -0.00573 -0.00233 -0.00806 2.00107 A13 2.04921 -0.00147 -0.00749 0.01169 0.00421 2.05341 A14 2.14848 0.00465 0.00990 -0.00296 0.00694 2.15543 A15 2.08550 -0.00318 -0.00241 -0.00873 -0.01115 2.07435 A16 2.11726 0.00247 0.00178 0.00707 0.00885 2.12611 A17 2.09672 -0.00199 -0.00133 -0.00602 -0.00735 2.08936 A18 2.06921 -0.00047 -0.00045 -0.00105 -0.00150 2.06771 A19 2.06758 0.00113 0.00092 0.00215 0.00308 2.07066 A20 2.10154 -0.00076 -0.00185 0.00086 -0.00099 2.10055 A21 2.11406 -0.00037 0.00093 -0.00301 -0.00208 2.11198 A22 2.11024 -0.00452 -0.00322 -0.01056 -0.01378 2.09647 A23 2.18329 0.00975 0.01270 0.01109 0.02379 2.20708 A24 1.98965 -0.00523 -0.00949 -0.00052 -0.01001 1.97964 A25 2.10340 0.00280 0.00235 0.00699 0.00934 2.11274 A26 2.08756 -0.00244 -0.00083 -0.01067 -0.01150 2.07606 A27 2.09222 -0.00036 -0.00152 0.00368 0.00216 2.09438 A28 2.08238 0.00131 0.00058 0.00309 0.00366 2.08604 A29 2.10293 -0.00163 0.00081 -0.01000 -0.00919 2.09374 A30 2.09787 0.00032 -0.00139 0.00692 0.00553 2.10340 A31 2.17865 0.01245 0.02212 0.00629 0.02840 2.20705 A32 1.92177 -0.00494 -0.00324 -0.01594 -0.01917 1.90260 A33 2.16977 0.00904 0.01026 0.01274 0.02300 2.19276 A34 2.19165 -0.00410 -0.00702 0.00320 -0.00382 2.18782 A35 1.88323 0.00279 -0.00158 0.02490 0.02330 1.90652 A36 1.92657 -0.00087 -0.00029 -0.00543 -0.00577 1.92079 A37 1.92657 -0.00087 -0.00029 -0.00543 -0.00577 1.92079 A38 1.92217 -0.00056 0.00055 -0.00198 -0.00145 1.92072 A39 1.92217 -0.00056 0.00055 -0.00198 -0.00145 1.92072 A40 1.88347 0.00002 0.00106 -0.01027 -0.00929 1.87418 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04980 0.00007 0.00008 0.00044 0.00053 -1.04927 D4 2.09180 0.00007 0.00008 0.00044 0.00053 2.09232 D5 1.04980 -0.00007 -0.00008 -0.00044 -0.00053 1.04927 D6 -2.09180 -0.00007 -0.00008 -0.00044 -0.00053 -2.09232 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -1.04038 0.00054 -0.00047 0.00981 0.00932 -1.03106 D45 1.04038 -0.00054 0.00047 -0.00981 -0.00932 1.03106 D46 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 2.10121 0.00054 -0.00047 0.00981 0.00932 2.11053 D48 -2.10121 -0.00054 0.00047 -0.00981 -0.00932 -2.11053 Item Value Threshold Converged? Maximum Force 0.012445 0.000450 NO RMS Force 0.002453 0.000300 NO Maximum Displacement 0.158339 0.001800 NO RMS Displacement 0.043727 0.001200 NO Predicted change in Energy=-1.059160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158625 -0.000000 0.189788 2 6 0 -0.112577 -0.000000 1.686703 3 7 0 1.029308 -0.000000 2.451415 4 6 0 1.165527 -0.000000 3.853191 5 6 0 2.460497 0.000000 4.379061 6 6 0 2.695086 0.000000 5.749197 7 6 0 1.603390 0.000000 6.613093 8 6 0 0.310086 -0.000000 6.102984 9 6 0 0.080277 -0.000000 4.733490 10 1 0 -0.926450 -0.000000 4.347240 11 1 0 -0.524697 -0.000000 6.791739 12 8 0 1.649704 0.000000 8.009495 13 6 0 2.768177 0.000000 8.779784 14 6 0 2.364157 0.000000 10.232277 15 1 0 3.257272 0.000000 10.852545 16 1 0 1.756409 0.879286 10.451582 17 1 0 1.756409 -0.879286 10.451582 18 8 0 3.899005 0.000000 8.372465 19 1 0 3.702483 0.000000 6.128589 20 1 0 3.313340 0.000000 3.708256 21 1 0 1.900909 0.000000 1.944061 22 8 0 -1.237946 -0.000000 2.149895 23 1 0 -0.794531 -0.000000 -0.332562 24 1 0 0.728615 0.884196 -0.106435 25 1 0 0.728615 -0.884196 -0.106435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521283 0.000000 3 N 2.423436 1.374295 0.000000 4 C 3.799259 2.515397 1.408378 0.000000 5 C 4.780023 3.724178 2.400858 1.397672 0.000000 6 C 6.110700 4.938302 3.694615 2.436060 1.390073 7 C 6.583782 5.216691 4.201087 2.794420 2.392808 8 C 5.915135 4.436460 3.721724 2.406937 2.756116 9 C 4.544377 3.052885 2.471543 1.397389 2.406464 10 H 4.296719 2.782238 2.723810 2.149523 3.387096 11 H 6.637219 5.121644 4.610134 3.389973 3.838280 12 O 7.960598 6.563789 5.592597 4.184410 3.719870 13 C 8.977627 7.655753 6.562920 5.180715 4.411466 14 C 10.281826 8.897250 7.894532 6.490721 5.854009 15 H 11.103873 9.765682 8.691536 7.305228 6.522334 16 H 10.422594 9.004963 8.081119 6.682892 6.176115 17 H 10.422594 9.004963 8.081119 6.682892 6.176115 18 O 8.997035 7.796936 6.579817 5.281642 4.244595 19 H 6.915799 5.855343 4.546149 3.407871 2.145548 20 H 4.725658 3.977887 2.607001 2.152698 1.085044 21 H 2.472453 2.029867 1.008512 2.045865 2.498472 22 O 2.406747 1.216964 2.287215 2.945827 4.318293 23 H 1.086903 2.131312 3.328200 4.621943 5.726657 24 H 1.092903 2.169043 2.723016 4.080604 4.888854 25 H 1.092903 2.169043 2.723016 4.080604 4.888854 6 7 8 9 10 6 C 0.000000 7 C 1.392163 0.000000 8 C 2.411098 1.390269 0.000000 9 C 2.805154 2.419251 1.388641 0.000000 10 H 3.883427 3.396200 2.147476 1.078280 0.000000 11 H 3.384361 2.135572 1.082241 2.145316 2.477292 12 O 2.490335 1.397170 2.330099 3.632534 4.477575 13 C 3.031469 2.459935 3.634209 4.857705 5.770417 14 C 4.495278 3.698278 4.611971 5.954222 6.742533 15 H 5.134220 4.550635 5.589655 6.894645 7.734502 16 H 4.875109 3.940883 4.666401 6.023216 6.725612 17 H 4.875109 3.940883 4.666401 6.023216 6.725612 18 O 2.886340 2.892273 4.246280 5.274924 6.283904 19 H 1.076470 2.154284 3.392494 3.881582 4.959861 20 H 2.132528 3.370757 3.841127 3.391726 4.287670 21 H 3.887129 4.678501 4.452792 3.331008 3.710691 22 O 5.331389 5.290871 4.245387 2.900461 2.219314 23 H 7.011791 7.347935 6.529657 5.141029 4.681661 24 H 6.239970 6.833673 6.286004 4.962562 4.832832 25 H 6.239970 6.833673 6.286004 4.962562 4.832832 11 12 13 14 15 11 H 0.000000 12 O 2.492178 0.000000 13 C 3.846471 1.358060 0.000000 14 C 4.492525 2.334781 1.507636 0.000000 15 H 5.549183 3.266069 2.129683 1.087376 0.000000 16 H 4.401254 2.597753 2.142831 1.091145 1.785079 17 H 4.401254 2.597753 2.142831 1.091145 1.785079 18 O 4.697642 2.278399 1.201949 2.411360 2.561760 19 H 4.278881 2.784189 2.811008 4.316407 4.744889 20 H 4.923250 4.611761 5.100745 6.592708 7.144509 21 H 5.420659 6.070633 6.890520 8.301152 9.011149 22 O 4.696321 6.532490 7.746253 8.848731 9.795055 23 H 7.129409 8.692767 9.784055 11.026928 11.896375 24 H 7.066639 8.215748 9.160049 10.504559 11.281629 25 H 7.066639 8.215748 9.160049 10.504559 11.281629 16 17 18 19 20 16 H 0.000000 17 H 1.758572 0.000000 18 O 3.112329 3.112329 0.000000 19 H 4.821682 4.821682 2.252466 0.000000 20 H 6.976361 6.976361 4.700835 2.451417 0.000000 21 H 8.554059 8.554059 6.731773 4.555869 2.259944 22 O 8.868895 8.868895 8.068993 6.343331 4.810685 23 H 11.116573 11.116573 9.889731 7.872078 5.762189 24 H 10.607926 10.753508 9.095324 6.964282 4.691958 25 H 10.753508 10.607926 9.095324 6.964282 4.691958 21 22 23 24 25 21 H 0.000000 22 O 3.145597 0.000000 23 H 3.528231 2.521748 0.000000 24 H 2.522025 3.120928 1.775643 0.000000 25 H 2.522025 3.120928 1.775643 1.768391 0.000000 Stoichiometry C10H11NO3 Framework group CS[SG(C10H7NO3),X(H4)] Deg. of freedom 45 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 -4.623774 2.332493 -0.000000 2 6 0 -3.652461 1.161658 0.000000 3 7 0 -2.332320 1.543645 -0.000000 4 6 0 -1.171663 0.745895 -0.000000 5 6 0 0.064162 1.398753 -0.000000 6 6 0 1.263900 0.696661 -0.000000 7 6 0 1.222688 -0.694891 0.000000 8 6 0 -0.000000 -1.356616 0.000000 9 6 0 -1.196170 -0.651279 0.000000 10 1 0 -2.139641 -1.173341 0.000000 11 1 0 -0.009955 -2.438811 0.000000 12 8 0 2.321380 -1.558002 0.000000 13 6 0 3.630725 -1.197525 -0.000000 14 6 0 4.482569 -2.441442 0.000000 15 1 0 5.532064 -2.156931 -0.000000 16 1 0 4.259362 -3.047768 0.879286 17 1 0 4.259362 -3.047768 -0.879286 18 8 0 4.046609 -0.069819 -0.000000 19 1 0 2.202553 1.223650 -0.000000 20 1 0 0.099479 2.483222 -0.000000 21 1 0 -2.159817 2.537295 -0.000000 22 8 0 -4.022063 0.002177 0.000000 23 1 0 -5.636953 1.939015 0.000000 24 1 0 -4.483742 2.959412 0.884196 25 1 0 -4.483742 2.959412 -0.884196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7565465 0.2625745 0.2404533 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 341 symmetry adapted cartesian basis functions of A' symmetry. There are 131 symmetry adapted cartesian basis functions of A" symmetry. There are 313 symmetry adapted basis functions of A' symmetry. There are 131 symmetry adapted basis functions of A" symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 830.0382147870 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 444 RedAO= T EigKep= 1.52D-06 NBF= 313 131 NBsUse= 443 1.00D-06 EigRej= 9.36D-07 NBFU= 312 131 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146421/Gau-2717758.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.877007 0.000000 -0.000000 -0.480477 Ang= -57.43 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') (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.350438925 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0039 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 -0.000859834 0.000000000 0.000455171 2 6 -0.000115989 -0.000000000 -0.001348287 3 7 0.001363408 -0.000000000 0.000100746 4 6 0.000968676 0.000000000 0.001000679 5 6 -0.000567806 0.000000000 0.001012612 6 6 -0.000674349 0.000000000 -0.000358549 7 6 0.000351221 -0.000000000 0.001047931 8 6 0.000290220 0.000000000 -0.002486529 9 6 -0.000628576 -0.000000000 0.002664713 10 1 0.000367834 0.000000000 -0.000081863 11 1 -0.000063599 -0.000000000 0.000256056 12 8 -0.001706300 0.000000000 -0.001721262 13 6 -0.000324487 0.000000000 0.001275038 14 6 0.001491190 0.000000000 0.000054643 15 1 -0.000291168 -0.000000000 -0.000023528 16 1 -0.000009130 0.000276131 -0.000047623 17 1 -0.000009130 -0.000276131 -0.000047623 18 8 0.000177134 0.000000000 -0.001303770 19 1 0.000324553 0.000000000 0.000564394 20 1 0.000083015 0.000000000 -0.000181182 21 1 -0.000110989 0.000000000 -0.000353599 22 8 -0.000053361 -0.000000000 -0.000719386 23 1 0.000008364 0.000000000 -0.000013989 24 1 -0.000005446 0.000138501 0.000127602 25 1 -0.000005446 -0.000138501 0.000127602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664713 RMS 0.000699636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007128873 RMS 0.000958495 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.29D-04 DEPred=-1.06D-03 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 1.4270D+00 2.3098D-01 Trust test= 5.94D-01 RLast= 7.70D-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 0.00270 0.00369 0.00369 0.01278 Eigenvalues --- 0.01516 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.06911 0.06960 Eigenvalues --- 0.07159 0.07224 0.13671 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16033 0.16041 0.21081 0.21628 Eigenvalues --- 0.22142 0.22972 0.24553 0.24748 0.25000 Eigenvalues --- 0.25000 0.25545 0.26019 0.28494 0.29046 Eigenvalues --- 0.29834 0.30763 0.31406 0.32695 0.34252 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34839 0.34887 0.37486 Eigenvalues --- 0.38199 0.38516 0.40634 0.41665 0.41789 Eigenvalues --- 0.44465 0.59602 0.74751 0.78982 RFO step: Lambda=-1.60586250D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.20828. Iteration 1 RMS(Cart)= 0.02442682 RMS(Int)= 0.00014618 Iteration 2 RMS(Cart)= 0.00031095 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000256 ClnCor: largest displacement from symmetrization is 3.35D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87481 -0.00084 -0.00060 -0.00227 -0.00287 2.87194 R2 2.05395 -0.00000 -0.00036 0.00056 0.00021 2.05415 R3 2.06529 0.00007 -0.00002 0.00016 0.00014 2.06542 R4 2.06529 0.00007 -0.00002 0.00016 0.00014 2.06542 R5 2.59704 0.00162 0.00203 0.00228 0.00431 2.60135 R6 2.29973 -0.00022 -0.00035 0.00055 0.00020 2.29993 R7 2.66145 0.00160 0.00229 0.00228 0.00457 2.66602 R8 1.90581 0.00008 0.00050 -0.00057 -0.00007 1.90575 R9 2.64122 -0.00074 0.00053 -0.00259 -0.00206 2.63916 R10 2.64068 0.00108 -0.00150 0.00460 0.00311 2.64379 R11 2.62686 -0.00124 -0.00059 -0.00139 -0.00198 2.62488 R12 2.05044 0.00018 -0.00023 0.00074 0.00051 2.05095 R13 2.63081 -0.00105 -0.00219 0.00168 -0.00051 2.63030 R14 2.03423 0.00050 0.00177 -0.00212 -0.00035 2.03388 R15 2.62723 -0.00024 -0.00037 -0.00027 -0.00065 2.62658 R16 2.64027 -0.00184 0.00246 -0.00653 -0.00407 2.63620 R17 2.62415 -0.00159 0.00006 -0.00295 -0.00289 2.62126 R18 2.04514 0.00021 0.00000 0.00053 0.00054 2.04567 R19 2.03765 -0.00031 0.00077 -0.00231 -0.00154 2.03612 R20 2.56636 0.00080 0.00302 -0.00104 0.00198 2.56834 R21 2.84902 -0.00038 0.00046 -0.00263 -0.00217 2.84685 R22 2.27136 0.00061 0.00019 0.00070 0.00089 2.27225 R23 2.05484 -0.00025 -0.00050 0.00017 -0.00033 2.05451 R24 2.06196 0.00022 0.00009 0.00035 0.00044 2.06241 R25 2.06196 0.00022 0.00009 0.00035 0.00044 2.06241 A1 1.89289 0.00009 -0.00190 0.00306 0.00116 1.89405 A2 1.93872 -0.00020 -0.00053 -0.00070 -0.00123 1.93749 A3 1.93872 -0.00020 -0.00053 -0.00070 -0.00123 1.93749 A4 1.90403 0.00006 0.00115 -0.00101 0.00015 1.90418 A5 1.90403 0.00006 0.00115 -0.00101 0.00015 1.90418 A6 1.88501 0.00021 0.00074 0.00029 0.00103 1.88604 A7 1.98166 0.00066 0.00170 -0.00043 0.00128 1.98294 A8 2.14049 -0.00112 0.00162 -0.00712 -0.00550 2.13499 A9 2.16104 0.00046 -0.00333 0.00755 0.00422 2.16526 A10 2.25776 0.00061 -0.00230 0.00698 0.00468 2.26244 A11 2.02435 -0.00065 0.00062 -0.00465 -0.00403 2.02032 A12 2.00107 0.00004 0.00168 -0.00232 -0.00064 2.00043 A13 2.05341 -0.00069 -0.00088 -0.00235 -0.00323 2.05018 A14 2.15543 0.00089 -0.00145 0.00651 0.00506 2.16049 A15 2.07435 -0.00020 0.00232 -0.00416 -0.00184 2.07251 A16 2.12611 0.00002 -0.00184 0.00287 0.00102 2.12713 A17 2.08936 -0.00010 0.00153 -0.00312 -0.00159 2.08778 A18 2.06771 0.00008 0.00031 0.00025 0.00056 2.06827 A19 2.07066 0.00013 -0.00064 0.00144 0.00080 2.07145 A20 2.10055 0.00036 0.00021 0.00131 0.00151 2.10206 A21 2.11198 -0.00049 0.00043 -0.00274 -0.00231 2.10967 A22 2.09647 0.00033 0.00287 -0.00395 -0.00108 2.09539 A23 2.20708 -0.00292 -0.00495 0.00023 -0.00472 2.20235 A24 1.97964 0.00259 0.00209 0.00372 0.00580 1.98545 A25 2.11274 -0.00019 -0.00195 0.00257 0.00062 2.11336 A26 2.07606 -0.00007 0.00240 -0.00404 -0.00165 2.07441 A27 2.09438 0.00025 -0.00045 0.00148 0.00103 2.09541 A28 2.08604 -0.00009 -0.00076 0.00124 0.00048 2.08652 A29 2.09374 -0.00017 0.00191 -0.00370 -0.00178 2.09196 A30 2.10340 0.00026 -0.00115 0.00246 0.00130 2.10471 A31 2.20705 -0.00713 -0.00592 -0.01160 -0.01751 2.18954 A32 1.90260 0.00273 0.00399 0.00291 0.00690 1.90950 A33 2.19276 -0.00269 -0.00479 0.00045 -0.00434 2.18842 A34 2.18782 -0.00004 0.00080 -0.00336 -0.00256 2.18526 A35 1.90652 0.00025 -0.00485 0.00719 0.00235 1.90887 A36 1.92079 -0.00018 0.00120 -0.00265 -0.00144 1.91936 A37 1.92079 -0.00018 0.00120 -0.00265 -0.00144 1.91936 A38 1.92072 -0.00005 0.00030 -0.00087 -0.00056 1.92016 A39 1.92072 -0.00005 0.00030 -0.00087 -0.00056 1.92016 A40 1.87418 0.00021 0.00193 -0.00036 0.00159 1.87577 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04927 0.00001 -0.00011 0.00028 0.00017 -1.04910 D4 2.09232 0.00001 -0.00011 0.00028 0.00017 2.09249 D5 1.04927 -0.00001 0.00011 -0.00028 -0.00017 1.04910 D6 -2.09232 -0.00001 0.00011 -0.00028 -0.00017 -2.09249 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -1.03106 -0.00002 -0.00194 0.00184 -0.00010 -1.03116 D45 1.03106 0.00002 0.00194 -0.00184 0.00010 1.03116 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 2.11053 -0.00002 -0.00194 0.00184 -0.00010 2.11043 D48 -2.11053 0.00002 0.00194 -0.00184 0.00010 -2.11043 Item Value Threshold Converged? Maximum Force 0.007129 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.085727 0.001800 NO RMS Displacement 0.024492 0.001200 NO Predicted change in Energy=-1.240947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180115 -0.000000 0.183521 2 6 0 -0.107846 -0.000000 1.675755 3 7 0 1.026134 -0.000000 2.456175 4 6 0 1.151348 -0.000000 3.861404 5 6 0 2.442787 0.000000 4.393037 6 6 0 2.672061 0.000000 5.763010 7 6 0 1.578028 0.000000 6.623507 8 6 0 0.287114 -0.000000 6.108305 9 6 0 0.062236 -0.000000 4.739544 10 1 0 -0.941897 -0.000000 4.348839 11 1 0 -0.549533 -0.000000 6.795241 12 8 0 1.626732 0.000000 8.017672 13 6 0 2.760720 0.000000 8.766835 14 6 0 2.395141 0.000000 10.228291 15 1 0 3.302637 0.000000 10.827002 16 1 0 1.793388 0.879987 10.462006 17 1 0 1.793388 -0.879987 10.462006 18 8 0 3.882054 0.000000 8.332751 19 1 0 3.677274 0.000000 6.147633 20 1 0 3.297978 0.000000 3.724788 21 1 0 1.902058 0.000000 1.956391 22 8 0 -1.240980 -0.000000 2.119903 23 1 0 -0.766503 -0.000000 -0.350808 24 1 0 0.753629 0.884583 -0.104903 25 1 0 0.753629 -0.884583 -0.104903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519764 0.000000 3 N 2.425016 1.376577 0.000000 4 C 3.803961 2.522426 1.410797 0.000000 5 C 4.779091 3.726842 2.399655 1.396584 0.000000 6 C 6.110687 4.943029 3.693811 2.434887 1.389025 7 C 6.589961 5.227086 4.203719 2.794865 2.392238 8 C 5.925750 4.450111 3.726152 2.407377 2.754826 9 C 4.557547 3.068506 2.478482 1.399034 2.405637 10 H 4.313790 2.800182 2.730444 2.149248 3.384973 11 H 6.651859 5.138504 4.616300 3.391223 3.837259 12 O 7.966594 6.574851 5.593833 4.183366 3.715363 13 C 8.962856 7.649319 6.544709 5.162686 4.385338 14 C 10.286094 8.911274 7.891766 6.487238 5.835448 15 H 11.092062 9.766101 8.674862 7.290241 6.491167 16 H 10.441469 9.032567 8.090512 6.689883 6.166723 17 H 10.441469 9.032567 8.090512 6.689883 6.166723 18 O 8.950659 7.761115 6.533792 5.239246 4.194382 19 H 6.913809 5.858739 4.544822 3.406926 2.145359 20 H 4.718224 3.974691 2.602048 2.150972 1.085315 21 H 2.471469 2.029401 1.008477 2.047593 2.495923 22 O 2.401891 1.217070 2.291917 2.959064 4.328657 23 H 1.087011 2.130913 3.330571 4.628270 5.727444 24 H 1.092975 2.166880 2.723209 4.083168 4.885408 25 H 1.092975 2.166880 2.723209 4.083168 4.885408 6 7 8 9 10 6 C 0.000000 7 C 1.391892 0.000000 8 C 2.409814 1.389926 0.000000 9 C 2.803332 2.418046 1.387111 0.000000 10 H 3.880796 3.394723 2.146203 1.077467 0.000000 11 H 3.382923 2.134481 1.082524 2.144797 2.477667 12 O 2.485199 1.395015 2.332436 3.632323 4.478637 13 C 3.005133 2.447981 3.631324 4.847772 5.764379 14 C 4.473859 3.696232 4.627965 5.963957 6.760457 15 H 5.103102 4.543528 5.599954 6.896184 7.744849 16 H 4.860762 3.943961 4.690197 6.042999 6.754774 17 H 4.860762 3.943961 4.690197 6.042999 6.754774 18 O 2.840361 2.868806 4.227500 5.244249 6.256362 19 H 1.076284 2.152507 3.390388 3.879589 4.957056 20 H 2.132163 3.370579 3.840111 3.391129 4.285555 21 H 3.883716 4.678351 4.454933 3.336298 3.716435 22 O 5.346412 5.313122 4.271115 2.925900 2.248912 23 H 7.014449 7.357847 6.544483 5.157373 4.702919 24 H 6.236608 6.836200 6.293177 4.972844 4.846970 25 H 6.236608 6.836200 6.293177 4.972844 4.846970 11 12 13 14 15 11 H 0.000000 12 O 2.496090 0.000000 13 C 3.852916 1.359108 0.000000 14 C 4.522934 2.340360 1.506487 0.000000 15 H 5.576228 3.271238 2.130250 1.087201 0.000000 16 H 4.439461 2.603252 2.140961 1.091379 1.784779 17 H 4.439461 2.603252 2.140961 1.091379 1.784779 18 O 4.690725 2.277225 1.202421 2.409145 2.560666 19 H 4.276130 2.775206 2.774939 4.277339 4.694343 20 H 4.922501 4.606725 5.070590 6.565871 7.102216 21 H 5.424460 6.067530 6.864360 8.286582 8.980499 22 O 4.726192 6.558007 7.758564 8.886356 9.821306 23 H 7.149343 8.703967 9.776130 11.041437 11.895434 24 H 7.077620 8.217118 9.138853 10.500092 11.259951 25 H 7.077620 8.217118 9.138853 10.500092 11.259951 16 17 18 19 20 16 H 0.000000 17 H 1.759975 0.000000 18 O 3.109764 3.109764 0.000000 19 H 4.789281 4.789281 2.194693 0.000000 20 H 6.959042 6.959042 4.644833 2.452355 0.000000 21 H 8.551705 8.551705 6.676702 4.551692 2.252958 22 O 8.920339 8.920339 8.052637 6.357030 4.814332 23 H 11.146496 11.146496 9.849533 7.872540 5.755909 24 H 10.617942 10.763567 9.042320 6.958764 4.682172 25 H 10.763567 10.617942 9.042320 6.958764 4.682172 21 22 23 24 25 21 H 0.000000 22 O 3.147288 0.000000 23 H 3.527661 2.515858 0.000000 24 H 2.519983 3.116201 1.775882 0.000000 25 H 2.519983 3.116201 1.775882 1.769166 0.000000 Stoichiometry C10H11NO3 Framework group CS[SG(C10H7NO3),X(H4)] Deg. of freedom 45 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 -4.299293 -2.881816 0.000000 2 6 0 -2.802344 -2.619467 0.000000 3 7 0 -2.476937 -1.281904 0.000000 4 6 0 -1.208432 -0.664454 0.000000 5 6 0 -1.171575 0.731643 0.000000 6 6 0 0.026925 1.433775 0.000000 7 6 0 1.220624 0.717920 -0.000000 8 6 0 1.198934 -0.671836 -0.000000 9 6 0 0.000000 -1.369428 -0.000000 10 1 0 -0.007487 -2.446868 -0.000000 11 1 0 2.138788 -1.208990 -0.000000 12 8 0 2.506037 1.259935 -0.000000 13 6 0 2.802234 2.586375 -0.000000 14 6 0 4.298065 2.765233 -0.000000 15 1 0 4.534336 3.826450 -0.000000 16 1 0 4.730760 2.286166 0.879987 17 1 0 4.730760 2.286166 -0.879987 18 8 0 1.997269 3.479599 0.000000 19 1 0 0.028344 2.510058 0.000000 20 1 0 -2.100571 1.292781 0.000000 21 1 0 -3.255895 -0.641397 0.000000 22 8 0 -1.983773 -3.520134 -0.000000 23 1 0 -4.461470 -3.956662 0.000000 24 1 0 -4.773053 -2.448621 0.884583 25 1 0 -4.773053 -2.448621 -0.884583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7636336 0.2628074 0.2407033 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 341 symmetry adapted cartesian basis functions of A' symmetry. There are 131 symmetry adapted cartesian basis functions of A" symmetry. There are 313 symmetry adapted basis functions of A' symmetry. There are 131 symmetry adapted basis functions of A" symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 830.3498322019 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 444 RedAO= T EigKep= 1.54D-06 NBF= 313 131 NBsUse= 443 1.00D-06 EigRej= 9.30D-07 NBFU= 312 131 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146421/Gau-2717758.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.862172 0.000000 -0.000000 -0.506615 Ang= -60.88 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') (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.350520783 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0039 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 -0.000028108 0.000000000 -0.000020356 2 6 -0.000309412 -0.000000000 -0.000317539 3 7 -0.000563774 0.000000000 0.000492862 4 6 -0.000056287 0.000000000 0.000177785 5 6 -0.000120726 0.000000000 0.000182953 6 6 -0.000206846 0.000000000 -0.000565213 7 6 0.000488723 0.000000000 -0.000478291 8 6 -0.000206261 0.000000000 -0.000890565 9 6 0.000342673 -0.000000000 -0.000108742 10 1 -0.000471564 -0.000000000 -0.000357191 11 1 -0.000107497 0.000000000 0.000040775 12 8 -0.000524438 0.000000000 -0.000077249 13 6 0.000458052 0.000000000 0.001083559 14 6 0.000360896 0.000000000 -0.000030268 15 1 -0.000113419 0.000000000 -0.000238562 16 1 -0.000098371 0.000066154 0.000087113 17 1 -0.000098371 -0.000066154 0.000087113 18 8 0.000108931 0.000000000 0.000246786 19 1 0.000050906 0.000000000 -0.000107084 20 1 0.000069559 0.000000000 0.000020741 21 1 0.000030695 0.000000000 -0.000115683 22 8 0.000810632 0.000000000 0.000833633 23 1 0.000069919 -0.000000000 0.000167165 24 1 0.000057045 0.000032443 -0.000056870 25 1 0.000057045 -0.000032443 -0.000056870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083559 RMS 0.000292457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001902138 RMS 0.000465814 Search for a local minimum. Step number 6 out of a maximum of 123 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 2 3 4 5 6 DE= -8.19D-05 DEPred=-1.24D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 1.4270D+00 7.9860D-02 Trust test= 6.60D-01 RLast= 2.66D-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 0.00270 0.00369 0.00369 0.01277 Eigenvalues --- 0.01516 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.06914 0.06971 Eigenvalues --- 0.07152 0.07222 0.13493 0.15883 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16025 0.16075 0.20830 0.21898 Eigenvalues --- 0.22752 0.22938 0.23902 0.24563 0.24970 Eigenvalues --- 0.25000 0.25412 0.27785 0.28494 0.29698 Eigenvalues --- 0.29867 0.30876 0.32310 0.33730 0.34619 Eigenvalues --- 0.34769 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34866 0.37453 0.37573 Eigenvalues --- 0.38260 0.39385 0.40713 0.41752 0.43769 Eigenvalues --- 0.48431 0.62789 0.74636 0.80113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-5.12603014D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79955 0.20045 Iteration 1 RMS(Cart)= 0.00886493 RMS(Int)= 0.00001910 Iteration 2 RMS(Cart)= 0.00003488 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.94D-10 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87194 -0.00000 0.00058 -0.00109 -0.00051 2.87142 R2 2.05415 -0.00014 -0.00004 -0.00024 -0.00028 2.05387 R3 2.06542 0.00007 -0.00003 0.00017 0.00015 2.06557 R4 2.06542 0.00007 -0.00003 0.00017 0.00015 2.06557 R5 2.60135 -0.00085 -0.00086 -0.00028 -0.00114 2.60021 R6 2.29993 -0.00045 -0.00004 -0.00046 -0.00050 2.29943 R7 2.66602 -0.00093 -0.00092 -0.00027 -0.00119 2.66483 R8 1.90575 0.00008 0.00001 0.00011 0.00012 1.90586 R9 2.63916 -0.00013 0.00041 -0.00093 -0.00052 2.63864 R10 2.64379 -0.00078 -0.00062 -0.00046 -0.00108 2.64271 R11 2.62488 -0.00019 0.00040 -0.00100 -0.00061 2.62427 R12 2.05095 0.00004 -0.00010 0.00022 0.00011 2.05106 R13 2.63030 0.00027 0.00010 0.00010 0.00021 2.63050 R14 2.03388 0.00001 0.00007 -0.00001 0.00006 2.03394 R15 2.62658 0.00056 0.00013 0.00058 0.00071 2.62729 R16 2.63620 0.00116 0.00082 0.00139 0.00220 2.63840 R17 2.62126 -0.00063 0.00058 -0.00199 -0.00141 2.61985 R18 2.04567 0.00011 -0.00011 0.00038 0.00027 2.04594 R19 2.03612 0.00057 0.00031 0.00059 0.00090 2.03701 R20 2.56834 0.00120 -0.00040 0.00342 0.00302 2.57137 R21 2.84685 -0.00011 0.00044 -0.00102 -0.00058 2.84627 R22 2.27225 0.00001 -0.00018 0.00023 0.00005 2.27230 R23 2.05451 -0.00023 0.00007 -0.00059 -0.00052 2.05399 R24 2.06241 0.00013 -0.00009 0.00039 0.00030 2.06271 R25 2.06241 0.00013 -0.00009 0.00039 0.00030 2.06271 A1 1.89405 -0.00019 -0.00023 -0.00060 -0.00083 1.89322 A2 1.93749 0.00008 0.00025 -0.00008 0.00017 1.93766 A3 1.93749 0.00008 0.00025 -0.00008 0.00017 1.93766 A4 1.90418 0.00004 -0.00003 0.00025 0.00022 1.90440 A5 1.90418 0.00004 -0.00003 0.00025 0.00022 1.90440 A6 1.88604 -0.00006 -0.00021 0.00027 0.00006 1.88610 A7 1.98294 0.00072 -0.00026 0.00239 0.00214 1.98508 A8 2.13499 0.00087 0.00110 0.00058 0.00169 2.13667 A9 2.16526 -0.00159 -0.00085 -0.00298 -0.00383 2.16144 A10 2.26244 -0.00174 -0.00094 -0.00369 -0.00463 2.25781 A11 2.02032 0.00079 0.00081 0.00092 0.00172 2.02204 A12 2.00043 0.00095 0.00013 0.00277 0.00290 2.00333 A13 2.05018 0.00104 0.00065 0.00154 0.00219 2.05237 A14 2.16049 -0.00155 -0.00101 -0.00231 -0.00333 2.15716 A15 2.07251 0.00051 0.00037 0.00077 0.00114 2.07365 A16 2.12713 -0.00016 -0.00021 -0.00026 -0.00046 2.12667 A17 2.08778 0.00014 0.00032 0.00006 0.00037 2.08815 A18 2.06827 0.00002 -0.00011 0.00020 0.00009 2.06836 A19 2.07145 -0.00007 -0.00016 0.00018 0.00002 2.07147 A20 2.10206 -0.00008 -0.00030 0.00002 -0.00029 2.10177 A21 2.10967 0.00016 0.00046 -0.00020 0.00027 2.10994 A22 2.09539 -0.00032 0.00022 -0.00084 -0.00062 2.09476 A23 2.20235 0.00103 0.00095 0.00095 0.00190 2.20426 A24 1.98545 -0.00072 -0.00116 -0.00011 -0.00128 1.98417 A25 2.11336 0.00024 -0.00012 0.00080 0.00067 2.11404 A26 2.07441 -0.00008 0.00033 -0.00059 -0.00026 2.07416 A27 2.09541 -0.00016 -0.00021 -0.00021 -0.00042 2.09499 A28 2.08652 -0.00020 -0.00010 -0.00065 -0.00075 2.08578 A29 2.09196 -0.00007 0.00036 -0.00075 -0.00039 2.09156 A30 2.10471 0.00026 -0.00026 0.00140 0.00114 2.10585 A31 2.18954 0.00190 0.00351 -0.00084 0.00267 2.19221 A32 1.90950 0.00011 -0.00138 0.00280 0.00141 1.91091 A33 2.18842 0.00025 0.00087 -0.00094 -0.00007 2.18835 A34 2.18526 -0.00036 0.00051 -0.00186 -0.00135 2.18392 A35 1.90887 -0.00024 -0.00047 -0.00056 -0.00103 1.90784 A36 1.91936 0.00012 0.00029 0.00010 0.00039 1.91975 A37 1.91936 0.00012 0.00029 0.00010 0.00039 1.91975 A38 1.92016 0.00004 0.00011 0.00005 0.00016 1.92032 A39 1.92016 0.00004 0.00011 0.00005 0.00016 1.92032 A40 1.87577 -0.00008 -0.00032 0.00028 -0.00004 1.87573 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04910 -0.00002 -0.00003 -0.00012 -0.00015 -1.04925 D4 2.09249 -0.00002 -0.00003 -0.00012 -0.00015 2.09234 D5 1.04910 0.00002 0.00003 0.00012 0.00015 1.04925 D6 -2.09249 0.00002 0.00003 0.00012 0.00015 -2.09234 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -1.03116 -0.00002 0.00002 -0.00024 -0.00022 -1.03138 D45 1.03116 0.00002 -0.00002 0.00024 0.00022 1.03138 D46 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D47 2.11043 -0.00002 0.00002 -0.00024 -0.00022 2.11021 D48 -2.11043 0.00002 -0.00002 0.00024 0.00022 -2.11021 Item Value Threshold Converged? Maximum Force 0.001902 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.030014 0.001800 NO RMS Displacement 0.008868 0.001200 NO Predicted change in Energy=-2.563287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169805 -0.000000 0.186158 2 6 0 -0.105732 -0.000000 1.680459 3 7 0 1.032523 -0.000000 2.453553 4 6 0 1.159819 -0.000000 3.857964 5 6 0 2.450647 0.000000 4.390354 6 6 0 2.678320 0.000000 5.760269 7 6 0 1.583246 0.000000 6.619618 8 6 0 0.292876 -0.000000 6.102038 9 6 0 0.069569 -0.000000 4.733777 10 1 0 -0.934145 -0.000000 4.340691 11 1 0 -0.544895 -0.000000 6.787828 12 8 0 1.627788 0.000000 8.015088 13 6 0 2.758831 0.000000 8.771573 14 6 0 2.387092 0.000000 10.231157 15 1 0 3.292417 0.000000 10.832648 16 1 0 1.784416 0.880105 10.462791 17 1 0 1.784416 -0.880105 10.462791 18 8 0 3.882608 0.000000 8.343783 19 1 0 3.683235 0.000000 6.145751 20 1 0 3.306581 0.000000 3.722959 21 1 0 1.906283 0.000000 1.949869 22 8 0 -1.234135 -0.000000 2.135785 23 1 0 -0.781513 -0.000000 -0.339448 24 1 0 0.740819 0.884666 -0.107228 25 1 0 0.740819 -0.884666 -0.107228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519492 0.000000 3 N 2.425977 1.375973 0.000000 4 C 3.802932 2.518561 1.410169 0.000000 5 C 4.783044 3.725401 2.400474 1.396308 0.000000 6 C 6.112558 4.939210 3.693646 2.434052 1.388705 7 C 6.586898 5.219957 4.202309 2.793926 2.392071 8 C 5.917160 4.439511 3.722704 2.405714 2.754240 9 C 4.548723 3.058346 2.475218 1.398461 2.405717 10 H 4.298703 2.786234 2.725632 2.148885 3.385156 11 H 6.640244 5.126215 4.612395 3.389713 3.836816 12 O 7.963533 6.567543 5.593300 4.183380 3.716960 13 C 8.967296 7.647851 6.549619 5.167242 4.392044 14 C 10.286806 8.906661 7.894681 6.490284 5.841148 15 H 11.094974 9.762683 8.678499 7.293434 6.497054 16 H 10.439863 9.026439 8.092455 6.692417 6.171948 17 H 10.439863 9.026439 8.092455 6.692417 6.171948 18 O 8.962799 7.765743 6.543531 5.247490 4.204773 19 H 6.918160 5.856203 4.545173 3.406111 2.144922 20 H 4.727402 3.976895 2.604368 2.151003 1.085375 21 H 2.475082 2.029972 1.008540 2.048911 2.500460 22 O 2.402518 1.216805 2.288824 2.949053 4.319803 23 H 1.086862 2.129954 3.330403 4.624613 5.728691 24 H 1.093053 2.166819 2.724945 4.084231 4.892279 25 H 1.093053 2.166819 2.724945 4.084231 4.892279 6 7 8 9 10 6 C 0.000000 7 C 1.392001 0.000000 8 C 2.409803 1.390304 0.000000 9 C 2.803438 2.418185 1.386364 0.000000 10 H 3.881379 3.395698 2.146608 1.077941 0.000000 11 H 3.383045 2.134779 1.082667 2.143990 2.477902 12 O 2.487534 1.396180 2.332755 3.632499 4.479363 13 C 3.012380 2.452123 3.634192 4.851384 5.768083 14 C 4.480363 3.699916 4.629834 5.965912 6.762264 15 H 5.109417 4.546524 5.601420 6.898041 7.746569 16 H 4.866966 3.947788 4.692061 6.044575 6.756128 17 H 4.866966 3.947788 4.692061 6.044575 6.756128 18 O 2.850413 2.873989 4.232210 5.250849 6.263055 19 H 1.076314 2.152790 3.390641 3.879723 4.957664 20 H 2.131981 3.370537 3.839588 3.391165 4.285481 21 H 3.887826 4.680909 4.454615 3.335215 3.712688 22 O 5.333309 5.295507 4.250050 2.906751 2.225220 23 H 7.012631 7.349877 6.530472 5.144118 4.682627 24 H 6.242121 6.836869 6.287947 4.966743 4.834472 25 H 6.242121 6.836869 6.287947 4.966743 4.834472 11 12 13 14 15 11 H 0.000000 12 O 2.495339 0.000000 13 C 3.853550 1.360709 0.000000 14 C 4.522506 2.342543 1.506179 0.000000 15 H 5.575440 3.272558 2.129024 1.086924 0.000000 16 H 4.439102 2.605834 2.141095 1.091539 1.784782 17 H 4.439102 2.605834 2.141095 1.091539 1.784782 18 O 4.692950 2.278652 1.202447 2.408059 2.557884 19 H 4.276605 2.778360 2.783786 4.286086 4.703163 20 H 4.922123 4.608765 5.078241 6.572830 7.109702 21 H 5.423479 6.071609 6.874771 8.295234 8.990279 22 O 4.702824 6.538868 7.744511 8.868389 9.804340 23 H 7.131203 8.694999 9.774699 11.035296 11.891704 24 H 7.069476 8.218355 9.148121 10.505953 11.268281 25 H 7.069476 8.218355 9.148121 10.505953 11.268281 16 17 18 19 20 16 H 0.000000 17 H 1.760210 0.000000 18 O 3.109211 3.109211 0.000000 19 H 4.797597 4.797597 2.207056 0.000000 20 H 6.965408 6.965408 4.656589 2.451895 0.000000 21 H 8.559164 8.559164 6.692384 4.556642 2.259355 22 O 8.900857 8.900857 8.044893 6.345104 4.810117 23 H 11.137637 11.137637 9.856599 7.873486 5.763304 24 H 10.621413 10.767025 9.059419 6.967079 4.694263 25 H 10.767025 10.621413 9.059419 6.967079 4.694263 21 22 23 24 25 21 H 0.000000 22 O 3.145916 0.000000 23 H 3.530612 2.516276 0.000000 24 H 2.524399 3.116758 1.775966 0.000000 25 H 2.524399 3.116758 1.775966 1.769332 0.000000 Stoichiometry C10H11NO3 Framework group CS[SG(C10H7NO3),X(H4)] Deg. of freedom 45 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 -4.627910 2.320341 -0.000000 2 6 0 -3.654954 1.153203 0.000000 3 7 0 -2.332808 1.534295 -0.000000 4 6 0 -1.171458 0.734394 -0.000000 5 6 0 0.063124 1.386686 -0.000000 6 6 0 1.262113 0.686025 -0.000000 7 6 0 1.222900 -0.705423 0.000000 8 6 0 0.000000 -1.366831 0.000000 9 6 0 -1.194928 -0.663870 0.000000 10 1 0 -2.138844 -1.184427 0.000000 11 1 0 -0.008194 -2.449467 0.000000 12 8 0 2.324472 -1.563245 0.000000 13 6 0 3.629235 -1.177082 -0.000000 14 6 0 4.513997 -2.396004 0.000000 15 1 0 5.555277 -2.084332 -0.000000 16 1 0 4.306851 -3.007530 0.880105 17 1 0 4.306851 -3.007530 -0.880105 18 8 0 4.018661 -0.039441 -0.000000 19 1 0 2.200950 1.212367 -0.000000 20 1 0 0.097073 2.471530 -0.000000 21 1 0 -2.161571 2.528192 -0.000000 22 8 0 -4.026161 -0.005598 0.000000 23 1 0 -5.640239 1.924790 0.000000 24 1 0 -4.488492 2.946994 0.884666 25 1 0 -4.488492 2.946994 -0.884666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7648954 0.2629384 0.2408230 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 341 symmetry adapted cartesian basis functions of A' symmetry. There are 131 symmetry adapted cartesian basis functions of A" symmetry. There are 313 symmetry adapted basis functions of A' symmetry. There are 131 symmetry adapted basis functions of A" symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 830.4476633910 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 444 RedAO= T EigKep= 1.54D-06 NBF= 313 131 NBsUse= 443 1.00D-06 EigRej= 9.27D-07 NBFU= 312 131 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146421/Gau-2717758.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.863351 0.000000 0.000000 0.504603 Ang= 60.61 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') (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.350546015 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0039 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 0.000027951 0.000000000 0.000017637 2 6 0.000048945 -0.000000000 -0.000152570 3 7 -0.000017546 0.000000000 0.000035092 4 6 0.000031595 0.000000000 -0.000070634 5 6 0.000026221 -0.000000000 -0.000134016 6 6 -0.000160370 0.000000000 0.000203063 7 6 0.000316211 0.000000000 0.000029093 8 6 -0.000085885 -0.000000000 -0.000039341 9 6 -0.000154052 0.000000000 0.000073630 10 1 -0.000005825 0.000000000 -0.000016263 11 1 -0.000006785 0.000000000 0.000034550 12 8 0.000154503 0.000000000 0.000112234 13 6 0.000183161 0.000000000 0.000045674 14 6 -0.000127190 0.000000000 -0.000111448 15 1 0.000006752 -0.000000000 -0.000111547 16 1 -0.000049422 -0.000015636 0.000059842 17 1 -0.000049422 0.000015636 0.000059842 18 8 -0.000189315 0.000000000 -0.000134350 19 1 0.000132260 0.000000000 0.000044166 20 1 0.000014238 0.000000000 0.000026127 21 1 0.000038327 0.000000000 -0.000015606 22 8 -0.000191736 0.000000000 0.000060530 23 1 0.000011439 -0.000000000 0.000045479 24 1 0.000022971 -0.000011568 -0.000030591 25 1 0.000022971 0.000011568 -0.000030591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316211 RMS 0.000082286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293878 RMS 0.000073625 Search for a local minimum. Step number 7 out of a maximum of 123 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 2 3 4 5 6 7 DE= -2.52D-05 DEPred=-2.56D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 1.4270D+00 3.2558D-02 Trust test= 9.84D-01 RLast= 1.09D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00270 0.00369 0.00369 0.01278 Eigenvalues --- 0.01516 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.06846 0.06969 Eigenvalues --- 0.07157 0.07227 0.13140 0.15610 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16014 0.16026 0.16107 0.20566 0.21887 Eigenvalues --- 0.22677 0.23033 0.24171 0.24610 0.24992 Eigenvalues --- 0.25061 0.25764 0.27681 0.28501 0.29662 Eigenvalues --- 0.29865 0.30848 0.32804 0.34118 0.34589 Eigenvalues --- 0.34668 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34865 0.37473 0.37539 Eigenvalues --- 0.38258 0.39643 0.40392 0.41677 0.44642 Eigenvalues --- 0.49001 0.64946 0.75468 0.81030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.72371014D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90587 0.05793 0.03620 Iteration 1 RMS(Cart)= 0.00067073 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 5.54D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87142 0.00001 0.00015 -0.00011 0.00004 2.87147 R2 2.05387 -0.00003 0.00002 -0.00012 -0.00010 2.05377 R3 2.06557 0.00001 -0.00002 0.00005 0.00003 2.06560 R4 2.06557 0.00001 -0.00002 0.00005 0.00003 2.06560 R5 2.60021 0.00010 -0.00005 0.00027 0.00022 2.60043 R6 2.29943 0.00020 0.00004 0.00015 0.00019 2.29961 R7 2.66483 0.00007 -0.00005 0.00020 0.00015 2.66498 R8 1.90586 0.00004 -0.00001 0.00011 0.00010 1.90596 R9 2.63864 0.00011 0.00012 0.00011 0.00024 2.63888 R10 2.64271 0.00015 -0.00001 0.00022 0.00021 2.64292 R11 2.62427 0.00015 0.00013 0.00015 0.00028 2.62455 R12 2.05106 -0.00000 -0.00003 0.00001 -0.00002 2.05105 R13 2.63050 -0.00014 -0.00000 -0.00032 -0.00032 2.63018 R14 2.03394 0.00014 0.00001 0.00036 0.00036 2.03430 R15 2.62729 0.00016 -0.00004 0.00041 0.00037 2.62766 R16 2.63840 -0.00008 -0.00006 0.00005 -0.00001 2.63839 R17 2.61985 0.00006 0.00024 -0.00014 0.00010 2.61995 R18 2.04594 0.00003 -0.00004 0.00012 0.00007 2.04602 R19 2.03701 0.00001 -0.00003 0.00012 0.00009 2.03710 R20 2.57137 -0.00029 -0.00036 -0.00026 -0.00061 2.57075 R21 2.84627 -0.00005 0.00013 -0.00027 -0.00013 2.84613 R22 2.27230 -0.00013 -0.00004 -0.00014 -0.00017 2.27212 R23 2.05399 -0.00006 0.00006 -0.00023 -0.00017 2.05382 R24 2.06271 0.00003 -0.00004 0.00012 0.00008 2.06279 R25 2.06271 0.00003 -0.00004 0.00012 0.00008 2.06279 A1 1.89322 -0.00006 0.00004 -0.00046 -0.00042 1.89279 A2 1.93766 0.00005 0.00003 0.00024 0.00027 1.93793 A3 1.93766 0.00005 0.00003 0.00024 0.00027 1.93793 A4 1.90440 0.00001 -0.00003 0.00009 0.00006 1.90446 A5 1.90440 0.00001 -0.00003 0.00009 0.00006 1.90446 A6 1.88610 -0.00005 -0.00004 -0.00019 -0.00023 1.88587 A7 1.98508 -0.00010 -0.00025 -0.00001 -0.00026 1.98482 A8 2.13667 0.00003 0.00004 0.00021 0.00025 2.13692 A9 2.16144 0.00007 0.00021 -0.00020 0.00001 2.16145 A10 2.25781 0.00019 0.00027 0.00028 0.00055 2.25836 A11 2.02204 -0.00009 -0.00002 -0.00025 -0.00026 2.02178 A12 2.00333 -0.00010 -0.00025 -0.00004 -0.00028 2.00305 A13 2.05237 -0.00009 -0.00009 -0.00015 -0.00024 2.05214 A14 2.15716 0.00011 0.00013 0.00008 0.00021 2.15738 A15 2.07365 -0.00003 -0.00004 0.00006 0.00002 2.07367 A16 2.12667 0.00004 0.00001 0.00011 0.00011 2.12678 A17 2.08815 0.00001 0.00002 0.00011 0.00013 2.08828 A18 2.06836 -0.00005 -0.00003 -0.00022 -0.00025 2.06812 A19 2.07147 -0.00002 -0.00003 -0.00010 -0.00013 2.07134 A20 2.10177 0.00001 -0.00003 0.00000 -0.00002 2.10175 A21 2.10994 0.00002 0.00006 0.00010 0.00016 2.11010 A22 2.09476 0.00004 0.00010 -0.00002 0.00008 2.09484 A23 2.20426 0.00000 -0.00001 0.00020 0.00019 2.20445 A24 1.98417 -0.00004 -0.00009 -0.00018 -0.00027 1.98389 A25 2.11404 0.00003 -0.00009 0.00024 0.00016 2.11419 A26 2.07416 -0.00004 0.00008 -0.00025 -0.00016 2.07399 A27 2.09499 0.00001 0.00000 0.00000 0.00001 2.09500 A28 2.08578 -0.00006 0.00005 -0.00029 -0.00024 2.08553 A29 2.09156 0.00002 0.00010 -0.00004 0.00006 2.09163 A30 2.10585 0.00004 -0.00015 0.00033 0.00018 2.10603 A31 2.19221 -0.00014 0.00038 -0.00041 -0.00002 2.19218 A32 1.91091 -0.00011 -0.00038 0.00001 -0.00037 1.91054 A33 2.18835 -0.00016 0.00016 -0.00068 -0.00052 2.18784 A34 2.18392 0.00027 0.00022 0.00067 0.00089 2.18481 A35 1.90784 -0.00017 0.00001 -0.00113 -0.00112 1.90672 A36 1.91975 0.00010 0.00002 0.00063 0.00064 1.92039 A37 1.91975 0.00010 0.00002 0.00063 0.00064 1.92039 A38 1.92032 0.00003 0.00001 0.00010 0.00011 1.92043 A39 1.92032 0.00003 0.00001 0.00010 0.00011 1.92043 A40 1.87573 -0.00009 -0.00005 -0.00030 -0.00035 1.87538 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04925 -0.00000 0.00001 -0.00004 -0.00003 -1.04928 D4 2.09234 -0.00000 0.00001 -0.00004 -0.00003 2.09231 D5 1.04925 0.00000 -0.00001 0.00004 0.00003 1.04928 D6 -2.09234 0.00000 -0.00001 0.00004 0.00003 -2.09231 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -1.03138 -0.00001 0.00002 -0.00020 -0.00017 -1.03155 D45 1.03138 0.00001 -0.00002 0.00020 0.00017 1.03155 D46 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D47 2.11021 -0.00001 0.00002 -0.00020 -0.00017 2.11004 D48 -2.11021 0.00001 -0.00002 0.00020 0.00017 -2.11004 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.001958 0.001800 NO RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-8.611279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170540 -0.000000 0.185893 2 6 0 -0.106169 -0.000000 1.680001 3 7 0 1.031775 -0.000000 2.453758 4 6 0 1.159111 -0.000000 3.858245 5 6 0 2.450193 0.000000 4.390346 6 6 0 2.678401 0.000000 5.760320 7 6 0 1.583670 0.000000 6.619828 8 6 0 0.292952 -0.000000 6.102592 9 6 0 0.068981 -0.000000 4.734387 10 1 0 -0.934895 -0.000000 4.341585 11 1 0 -0.544516 -0.000000 6.788813 12 8 0 1.628282 0.000000 8.015289 13 6 0 2.759112 0.000000 8.771509 14 6 0 2.386954 0.000000 10.230913 15 1 0 3.292698 0.000000 10.831612 16 1 0 1.784290 0.880024 10.463081 17 1 0 1.784290 -0.880024 10.463081 18 8 0 3.882550 0.000000 8.343088 19 1 0 3.683649 0.000000 6.145471 20 1 0 3.306035 0.000000 3.722847 21 1 0 1.905712 0.000000 1.950276 22 8 0 -1.234907 -0.000000 2.134760 23 1 0 -0.780542 -0.000000 -0.340030 24 1 0 0.741763 0.884605 -0.107333 25 1 0 0.741763 -0.884605 -0.107333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519515 0.000000 3 N 2.425889 1.376088 0.000000 4 C 3.803083 2.519064 1.410248 0.000000 5 C 4.782702 3.725716 2.400475 1.396433 0.000000 6 C 6.112576 4.939922 3.693877 2.434364 1.388851 7 C 6.587294 5.220866 4.202466 2.794027 2.391955 8 C 5.917965 4.440564 3.722882 2.405686 2.754174 9 C 4.549627 3.059404 2.475528 1.398573 2.405937 10 H 4.300205 2.787618 2.726111 2.149064 3.385439 11 H 6.641525 5.127583 4.612743 3.389774 3.836786 12 O 7.963946 6.568424 5.593428 4.183435 3.716954 13 C 8.967357 7.648485 6.549631 5.167220 4.392040 14 C 10.286638 8.906950 7.894343 6.489876 5.840909 15 H 11.094106 9.762391 8.677569 7.292464 6.496131 16 H 10.440269 9.027224 8.092587 6.692469 6.172194 17 H 10.440269 9.027224 8.092587 6.692469 6.172194 18 O 8.962077 7.765733 6.543021 5.246993 4.204261 19 H 6.917984 5.856889 4.545457 3.406567 2.145199 20 H 4.726666 3.976979 2.604390 2.151190 1.085367 21 H 2.474645 2.029954 1.008593 2.048843 2.500080 22 O 2.402782 1.216904 2.289019 2.949868 4.320605 23 H 1.086808 2.129625 3.330127 4.624691 5.728359 24 H 1.093071 2.167044 2.725036 4.084424 4.891869 25 H 1.093071 2.167044 2.725036 4.084424 4.891869 6 7 8 9 10 6 C 0.000000 7 C 1.391830 0.000000 8 C 2.409879 1.390499 0.000000 9 C 2.803856 2.418506 1.386416 0.000000 10 H 3.881844 3.396110 2.146801 1.077989 0.000000 11 H 3.383045 2.134884 1.082705 2.144072 2.478169 12 O 2.487496 1.396174 2.332705 3.632593 4.479506 13 C 3.012271 2.451815 3.633877 4.851305 5.768008 14 C 4.480084 3.699352 4.629026 5.965300 6.761573 15 H 5.108362 4.545316 5.600188 6.896992 7.745514 16 H 4.867221 3.947820 4.691736 6.044391 6.755821 17 H 4.867221 3.947820 4.691736 6.044391 6.755821 18 O 2.849678 2.873060 4.231434 5.250336 6.262571 19 H 1.076506 2.152888 3.390969 3.880333 4.958322 20 H 2.131952 3.370317 3.839513 3.391420 4.285828 21 H 3.887606 4.680643 4.454517 3.335394 3.713139 22 O 5.334666 5.297189 4.251828 2.908296 2.227125 23 H 7.012742 7.350450 6.531444 5.145036 4.684158 24 H 6.241990 6.837107 6.288651 4.967637 4.835968 25 H 6.241990 6.837107 6.288651 4.967637 4.835968 11 12 13 14 15 11 H 0.000000 12 O 2.495053 0.000000 13 C 3.852926 1.360384 0.000000 14 C 4.521235 2.341917 1.506108 0.000000 15 H 5.573906 3.271385 2.128083 1.086835 0.000000 16 H 4.438245 2.605852 2.141527 1.091581 1.784812 17 H 4.438245 2.605852 2.141527 1.091581 1.784812 18 O 4.691980 2.277976 1.202355 2.408462 2.557474 19 H 4.276829 2.778625 2.784034 4.286287 4.702421 20 H 4.922082 4.608678 5.078200 6.572643 7.108777 21 H 5.423565 6.071354 6.874409 8.294609 8.988985 22 O 4.704982 6.540525 7.745878 8.869362 9.804817 23 H 7.132749 8.695618 9.774931 11.035301 11.891041 24 H 7.070635 8.218603 9.148009 10.505642 11.267223 25 H 7.070635 8.218603 9.148009 10.505642 11.267223 16 17 18 19 20 16 H 0.000000 17 H 1.760049 0.000000 18 O 3.109905 3.109905 0.000000 19 H 4.798309 4.798309 2.206600 0.000000 20 H 6.965694 6.965694 4.656070 2.451876 0.000000 21 H 8.559032 8.559032 6.691482 4.556393 2.258963 22 O 8.902298 8.902298 8.045601 6.346495 4.810632 23 H 11.138222 11.138222 9.856011 7.873418 5.762558 24 H 10.621701 10.767285 9.058514 6.966691 4.693432 25 H 10.767285 10.621701 9.058514 6.966691 4.693432 21 22 23 24 25 21 H 0.000000 22 O 3.146033 0.000000 23 H 3.530079 2.516154 0.000000 24 H 2.524096 3.117168 1.775975 0.000000 25 H 2.524096 3.117168 1.775975 1.769210 0.000000 Stoichiometry C10H11NO3 Framework group CS[SG(C10H7NO3),X(H4)] Deg. of freedom 45 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 -4.626537 2.323100 0.000000 2 6 0 -3.654979 1.154767 0.000000 3 7 0 -2.332359 1.534629 0.000000 4 6 0 -1.171269 0.734212 0.000000 5 6 0 0.063532 1.386356 0.000000 6 6 0 1.262609 0.685556 0.000000 7 6 0 1.223141 -0.705715 0.000000 8 6 0 0.000000 -1.367086 0.000000 9 6 0 -1.195008 -0.664159 0.000000 10 1 0 -2.139032 -1.184618 0.000000 11 1 0 -0.008132 -2.449761 0.000000 12 8 0 2.324383 -1.563949 0.000000 13 6 0 3.628972 -1.178340 0.000000 14 6 0 4.512805 -2.397848 0.000000 15 1 0 5.553878 -2.085794 0.000000 16 1 0 4.305815 -3.009617 0.880024 17 1 0 4.305815 -3.009617 -0.880024 18 8 0 4.018183 -0.040723 0.000000 19 1 0 2.201631 1.211963 0.000000 20 1 0 0.097809 2.471181 0.000000 21 1 0 -2.160428 2.528460 0.000000 22 8 0 -4.027333 -0.003769 0.000000 23 1 0 -5.639127 1.928368 0.000000 24 1 0 -4.486593 2.949752 0.884605 25 1 0 -4.486593 2.949752 -0.884605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7645372 0.2629208 0.2408053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 341 symmetry adapted cartesian basis functions of A' symmetry. There are 131 symmetry adapted cartesian basis functions of A" symmetry. There are 313 symmetry adapted basis functions of A' symmetry. There are 131 symmetry adapted basis functions of A" symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 830.4276526236 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 444 RedAO= T EigKep= 1.54D-06 NBF= 313 131 NBsUse= 443 1.00D-06 EigRej= 9.28D-07 NBFU= 312 131 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146421/Gau-2717758.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000198 Ang= 0.02 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') (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (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) = -668.350546840 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0039 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 -0.000004612 0.000000000 0.000021695 2 6 0.000038773 0.000000000 0.000009807 3 7 -0.000013761 0.000000000 0.000016444 4 6 0.000082705 -0.000000000 -0.000060405 5 6 -0.000041104 -0.000000000 -0.000066342 6 6 -0.000011199 -0.000000000 0.000071918 7 6 0.000076517 -0.000000000 0.000051018 8 6 -0.000037837 -0.000000000 -0.000047853 9 6 -0.000054090 0.000000000 0.000064469 10 1 0.000011965 -0.000000000 -0.000011227 11 1 0.000012460 0.000000000 0.000015520 12 8 -0.000067625 0.000000000 -0.000052158 13 6 -0.000015950 0.000000000 0.000007861 14 6 0.000002818 0.000000000 -0.000021965 15 1 0.000014013 -0.000000000 0.000024530 16 1 -0.000001601 -0.000012625 0.000000715 17 1 -0.000001601 0.000012625 0.000000715 18 8 0.000035041 0.000000000 -0.000011718 19 1 -0.000002668 -0.000000000 -0.000010132 20 1 0.000000579 0.000000000 0.000004583 21 1 -0.000000391 0.000000000 0.000006440 22 8 -0.000019663 0.000000000 -0.000000056 23 1 -0.000006503 -0.000000000 -0.000008151 24 1 0.000001867 -0.000006010 -0.000002853 25 1 0.000001867 0.000006010 -0.000002853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082705 RMS 0.000027254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059087 RMS 0.000014528 Search for a local minimum. Step number 8 out of a maximum of 123 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 2 3 4 5 6 7 8 DE= -8.25D-07 DEPred=-8.61D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 2.48D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00270 0.00369 0.00369 0.01278 Eigenvalues --- 0.01516 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.06933 0.06977 Eigenvalues --- 0.07162 0.07229 0.13327 0.15004 0.15872 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16013 0.16015 0.16224 0.20292 0.21855 Eigenvalues --- 0.22604 0.23030 0.23947 0.24555 0.24964 Eigenvalues --- 0.25176 0.25769 0.27667 0.28512 0.29381 Eigenvalues --- 0.29948 0.30882 0.32941 0.34409 0.34635 Eigenvalues --- 0.34795 0.34807 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34835 0.35808 0.37534 0.37580 Eigenvalues --- 0.38250 0.39856 0.40358 0.41040 0.45073 Eigenvalues --- 0.48920 0.64770 0.75981 0.80945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-9.16595510D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98992 0.00797 0.00614 -0.00402 Iteration 1 RMS(Cart)= 0.00011871 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.00D-10 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87147 -0.00001 -0.00001 -0.00002 -0.00004 2.87143 R2 2.05377 0.00001 0.00000 0.00002 0.00003 2.05380 R3 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R4 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R5 2.60043 -0.00002 0.00002 -0.00011 -0.00009 2.60034 R6 2.29961 0.00002 -0.00000 0.00004 0.00004 2.29966 R7 2.66498 -0.00004 0.00002 -0.00019 -0.00017 2.66481 R8 1.90596 -0.00000 -0.00000 -0.00001 -0.00001 1.90596 R9 2.63888 -0.00004 -0.00001 -0.00009 -0.00010 2.63878 R10 2.64292 0.00006 0.00001 0.00017 0.00018 2.64310 R11 2.62455 0.00005 -0.00001 0.00014 0.00013 2.62468 R12 2.05105 -0.00000 0.00000 -0.00000 0.00000 2.05105 R13 2.63018 -0.00002 0.00000 -0.00003 -0.00003 2.63015 R14 2.03430 -0.00001 -0.00001 -0.00002 -0.00003 2.03427 R15 2.62766 0.00003 -0.00001 0.00011 0.00010 2.62776 R16 2.63839 -0.00005 -0.00002 -0.00019 -0.00021 2.63818 R17 2.61995 -0.00002 -0.00001 -0.00006 -0.00007 2.61988 R18 2.04602 0.00000 0.00000 0.00001 0.00001 2.04603 R19 2.03710 -0.00001 -0.00001 -0.00001 -0.00002 2.03708 R20 2.57075 0.00003 0.00001 0.00001 0.00002 2.57078 R21 2.84613 0.00000 -0.00001 -0.00003 -0.00004 2.84609 R22 2.27212 0.00004 0.00001 0.00004 0.00004 2.27216 R23 2.05382 0.00003 0.00000 0.00006 0.00006 2.05388 R24 2.06279 -0.00001 0.00000 -0.00002 -0.00002 2.06277 R25 2.06279 -0.00001 0.00000 -0.00002 -0.00002 2.06277 A1 1.89279 0.00001 0.00001 0.00004 0.00005 1.89284 A2 1.93793 0.00000 -0.00001 0.00005 0.00005 1.93797 A3 1.93793 0.00000 -0.00001 0.00005 0.00005 1.93797 A4 1.90446 -0.00000 -0.00000 -0.00002 -0.00002 1.90444 A5 1.90446 -0.00000 -0.00000 -0.00002 -0.00002 1.90444 A6 1.88587 -0.00001 0.00001 -0.00010 -0.00009 1.88577 A7 1.98482 0.00000 0.00000 0.00000 0.00000 1.98482 A8 2.13692 -0.00001 -0.00003 -0.00002 -0.00005 2.13687 A9 2.16145 0.00001 0.00002 0.00002 0.00005 2.16149 A10 2.25836 -0.00001 0.00002 -0.00006 -0.00004 2.25832 A11 2.02178 0.00001 -0.00002 0.00007 0.00005 2.02183 A12 2.00305 -0.00000 -0.00001 -0.00000 -0.00001 2.00304 A13 2.05214 0.00001 -0.00002 0.00009 0.00008 2.05222 A14 2.15738 -0.00001 0.00003 -0.00008 -0.00006 2.15732 A15 2.07367 0.00000 -0.00001 -0.00001 -0.00002 2.07365 A16 2.12678 -0.00000 0.00000 0.00003 0.00003 2.12681 A17 2.08828 0.00000 -0.00001 0.00001 0.00001 2.08829 A18 2.06812 -0.00000 0.00000 -0.00004 -0.00004 2.06808 A19 2.07134 0.00000 0.00000 0.00000 0.00001 2.07135 A20 2.10175 -0.00001 0.00001 -0.00006 -0.00005 2.10170 A21 2.11010 0.00001 -0.00001 0.00005 0.00004 2.11014 A22 2.09484 0.00000 -0.00000 -0.00005 -0.00005 2.09479 A23 2.20445 0.00001 -0.00002 0.00017 0.00014 2.20459 A24 1.98389 -0.00001 0.00003 -0.00012 -0.00009 1.98380 A25 2.11419 0.00000 -0.00000 0.00006 0.00006 2.11426 A26 2.07399 -0.00002 -0.00000 -0.00019 -0.00020 2.07380 A27 2.09500 0.00002 0.00000 0.00013 0.00014 2.09513 A28 2.08553 -0.00000 0.00001 -0.00003 -0.00003 2.08551 A29 2.09163 -0.00001 -0.00001 -0.00013 -0.00014 2.09149 A30 2.10603 0.00002 0.00000 0.00016 0.00016 2.10619 A31 2.19218 -0.00006 -0.00008 -0.00015 -0.00023 2.19196 A32 1.91054 0.00001 0.00003 -0.00004 -0.00001 1.91053 A33 2.18784 -0.00000 -0.00001 0.00002 0.00001 2.18785 A34 2.18481 -0.00001 -0.00002 0.00002 0.00000 2.18481 A35 1.90672 0.00002 0.00002 0.00014 0.00017 1.90688 A36 1.92039 0.00000 -0.00001 0.00003 0.00001 1.92040 A37 1.92039 0.00000 -0.00001 0.00003 0.00001 1.92040 A38 1.92043 -0.00001 -0.00000 -0.00001 -0.00001 1.92042 A39 1.92043 -0.00001 -0.00000 -0.00001 -0.00001 1.92042 A40 1.87538 -0.00001 0.00001 -0.00019 -0.00018 1.87520 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04928 0.00000 0.00000 0.00003 0.00003 -1.04925 D4 2.09231 0.00000 0.00000 0.00003 0.00003 2.09234 D5 1.04928 -0.00000 -0.00000 -0.00003 -0.00003 1.04925 D6 -2.09231 -0.00000 -0.00000 -0.00003 -0.00003 -2.09234 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -1.03155 0.00001 0.00000 0.00010 0.00010 -1.03145 D45 1.03155 -0.00001 -0.00000 -0.00010 -0.00010 1.03145 D46 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 2.11004 0.00001 0.00000 0.00010 0.00010 2.11014 D48 -2.11004 -0.00001 -0.00000 -0.00010 -0.00010 -2.11014 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-4.582676D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0 ! ! R2 R(1,23) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3761 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2169 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4102 -DE/DX = 0.0 ! ! R8 R(3,21) 1.0086 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3986 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.3889 -DE/DX = 0.0 ! ! R12 R(5,20) 1.0854 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3918 -DE/DX = 0.0 ! ! R14 R(6,19) 1.0765 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3905 -DE/DX = 0.0 ! ! R16 R(7,12) 1.3962 -DE/DX = -0.0001 ! ! R17 R(8,9) 1.3864 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0827 -DE/DX = 0.0 ! ! R19 R(9,10) 1.078 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3604 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5061 -DE/DX = 0.0 ! ! R22 R(13,18) 1.2024 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0916 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,23) 108.4491 -DE/DX = 0.0 ! ! A2 A(2,1,24) 111.0351 -DE/DX = 0.0 ! ! A3 A(2,1,25) 111.0351 -DE/DX = 0.0 ! ! A4 A(23,1,24) 109.1176 -DE/DX = 0.0 ! ! A5 A(23,1,25) 109.1176 -DE/DX = 0.0 ! ! A6 A(24,1,25) 108.0521 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.7218 -DE/DX = 0.0 ! ! A8 A(1,2,22) 122.4364 -DE/DX = 0.0 ! ! A9 A(3,2,22) 123.8417 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.3946 -DE/DX = 0.0 ! ! A11 A(2,3,21) 115.8393 -DE/DX = 0.0 ! ! A12 A(4,3,21) 114.7661 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.5788 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.6085 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.8127 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.8557 -DE/DX = 0.0 ! ! A17 A(4,5,20) 119.6499 -DE/DX = 0.0 ! ! A18 A(6,5,20) 118.4944 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.6792 -DE/DX = 0.0 ! ! A20 A(5,6,19) 120.4213 -DE/DX = 0.0 ! ! A21 A(7,6,19) 120.8996 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0257 -DE/DX = 0.0 ! ! A23 A(6,7,12) 126.3055 -DE/DX = 0.0 ! ! A24 A(8,7,12) 113.6688 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1344 -DE/DX = 0.0 ! ! A26 A(7,8,11) 118.8311 -DE/DX = 0.0 ! ! A27 A(9,8,11) 120.0345 -DE/DX = 0.0 ! ! A28 A(4,9,8) 119.4923 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.8413 -DE/DX = 0.0 ! ! A30 A(8,9,10) 120.6664 -DE/DX = 0.0 ! ! A31 A(7,12,13) 125.6029 -DE/DX = -0.0001 ! ! A32 A(12,13,14) 109.4659 -DE/DX = 0.0 ! ! A33 A(12,13,18) 125.3539 -DE/DX = 0.0 ! ! A34 A(14,13,18) 125.1802 -DE/DX = 0.0 ! ! A35 A(13,14,15) 109.2468 -DE/DX = 0.0 ! ! A36 A(13,14,16) 110.0303 -DE/DX = 0.0 ! ! A37 A(13,14,17) 110.0303 -DE/DX = 0.0 ! ! A38 A(15,14,16) 110.0327 -DE/DX = 0.0 ! ! A39 A(15,14,17) 110.0327 -DE/DX = 0.0 ! ! A40 A(16,14,17) 107.4511 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(23,1,2,22) 0.0 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) -60.1193 -DE/DX = 0.0 ! ! D4 D(24,1,2,22) 119.8807 -DE/DX = 0.0 ! ! D5 D(25,1,2,3) 60.1193 -DE/DX = 0.0 ! ! D6 D(25,1,2,22) -119.8807 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,21) 0.0 -DE/DX = 0.0 ! ! D9 D(22,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(22,2,3,21) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(21,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(21,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,20) 0.0 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,4,5,20) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,19) 180.0 -DE/DX = 0.0 ! ! D25 D(20,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(20,5,6,19) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D29 D(19,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(19,6,7,12) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D35 D(6,7,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) 180.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! ! D41 D(7,12,13,14) 180.0 -DE/DX = 0.0 ! ! D42 D(7,12,13,18) 0.0 -DE/DX = 0.0 ! ! D43 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D44 D(12,13,14,16) -59.1036 -DE/DX = 0.0 ! ! D45 D(12,13,14,17) 59.1036 -DE/DX = 0.0 ! ! D46 D(18,13,14,15) 0.0 -DE/DX = 0.0 ! ! D47 D(18,13,14,16) 120.8964 -DE/DX = 0.0 ! ! D48 D(18,13,14,17) -120.8964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170540 -0.000000 0.185893 2 6 0 -0.106169 -0.000000 1.680001 3 7 0 1.031775 -0.000000 2.453758 4 6 0 1.159111 -0.000000 3.858245 5 6 0 2.450193 0.000000 4.390346 6 6 0 2.678401 0.000000 5.760320 7 6 0 1.583670 0.000000 6.619828 8 6 0 0.292952 -0.000000 6.102592 9 6 0 0.068981 -0.000000 4.734387 10 1 0 -0.934895 -0.000000 4.341585 11 1 0 -0.544516 -0.000000 6.788813 12 8 0 1.628282 0.000000 8.015289 13 6 0 2.759112 0.000000 8.771509 14 6 0 2.386954 0.000000 10.230913 15 1 0 3.292698 0.000000 10.831612 16 1 0 1.784290 0.880024 10.463081 17 1 0 1.784290 -0.880024 10.463081 18 8 0 3.882550 0.000000 8.343088 19 1 0 3.683649 0.000000 6.145471 20 1 0 3.306035 0.000000 3.722847 21 1 0 1.905712 0.000000 1.950276 22 8 0 -1.234907 -0.000000 2.134760 23 1 0 -0.780542 -0.000000 -0.340030 24 1 0 0.741763 0.884605 -0.107333 25 1 0 0.741763 -0.884605 -0.107333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519515 0.000000 3 N 2.425889 1.376088 0.000000 4 C 3.803083 2.519064 1.410248 0.000000 5 C 4.782702 3.725716 2.400475 1.396433 0.000000 6 C 6.112576 4.939922 3.693877 2.434364 1.388851 7 C 6.587294 5.220866 4.202466 2.794027 2.391955 8 C 5.917965 4.440564 3.722882 2.405686 2.754174 9 C 4.549627 3.059404 2.475528 1.398573 2.405937 10 H 4.300205 2.787618 2.726111 2.149064 3.385439 11 H 6.641525 5.127583 4.612743 3.389774 3.836786 12 O 7.963946 6.568424 5.593428 4.183435 3.716954 13 C 8.967357 7.648485 6.549631 5.167220 4.392040 14 C 10.286638 8.906950 7.894343 6.489876 5.840909 15 H 11.094106 9.762391 8.677569 7.292464 6.496131 16 H 10.440269 9.027224 8.092587 6.692469 6.172194 17 H 10.440269 9.027224 8.092587 6.692469 6.172194 18 O 8.962077 7.765733 6.543021 5.246993 4.204261 19 H 6.917984 5.856889 4.545457 3.406567 2.145199 20 H 4.726666 3.976979 2.604390 2.151190 1.085367 21 H 2.474645 2.029954 1.008593 2.048843 2.500080 22 O 2.402782 1.216904 2.289019 2.949868 4.320605 23 H 1.086808 2.129625 3.330127 4.624691 5.728359 24 H 1.093071 2.167044 2.725036 4.084424 4.891869 25 H 1.093071 2.167044 2.725036 4.084424 4.891869 6 7 8 9 10 6 C 0.000000 7 C 1.391830 0.000000 8 C 2.409879 1.390499 0.000000 9 C 2.803856 2.418506 1.386416 0.000000 10 H 3.881844 3.396110 2.146801 1.077989 0.000000 11 H 3.383045 2.134884 1.082705 2.144072 2.478169 12 O 2.487496 1.396174 2.332705 3.632593 4.479506 13 C 3.012271 2.451815 3.633877 4.851305 5.768008 14 C 4.480084 3.699352 4.629026 5.965300 6.761573 15 H 5.108362 4.545316 5.600188 6.896992 7.745514 16 H 4.867221 3.947820 4.691736 6.044391 6.755821 17 H 4.867221 3.947820 4.691736 6.044391 6.755821 18 O 2.849678 2.873060 4.231434 5.250336 6.262571 19 H 1.076506 2.152888 3.390969 3.880333 4.958322 20 H 2.131952 3.370317 3.839513 3.391420 4.285828 21 H 3.887606 4.680643 4.454517 3.335394 3.713139 22 O 5.334666 5.297189 4.251828 2.908296 2.227125 23 H 7.012742 7.350450 6.531444 5.145036 4.684158 24 H 6.241990 6.837107 6.288651 4.967637 4.835968 25 H 6.241990 6.837107 6.288651 4.967637 4.835968 11 12 13 14 15 11 H 0.000000 12 O 2.495053 0.000000 13 C 3.852926 1.360384 0.000000 14 C 4.521235 2.341917 1.506108 0.000000 15 H 5.573906 3.271385 2.128083 1.086835 0.000000 16 H 4.438245 2.605852 2.141527 1.091581 1.784812 17 H 4.438245 2.605852 2.141527 1.091581 1.784812 18 O 4.691980 2.277976 1.202355 2.408462 2.557474 19 H 4.276829 2.778625 2.784034 4.286287 4.702421 20 H 4.922082 4.608678 5.078200 6.572643 7.108777 21 H 5.423565 6.071354 6.874409 8.294609 8.988985 22 O 4.704982 6.540525 7.745878 8.869362 9.804817 23 H 7.132749 8.695618 9.774931 11.035301 11.891041 24 H 7.070635 8.218603 9.148009 10.505642 11.267223 25 H 7.070635 8.218603 9.148009 10.505642 11.267223 16 17 18 19 20 16 H 0.000000 17 H 1.760049 0.000000 18 O 3.109905 3.109905 0.000000 19 H 4.798309 4.798309 2.206600 0.000000 20 H 6.965694 6.965694 4.656070 2.451876 0.000000 21 H 8.559032 8.559032 6.691482 4.556393 2.258963 22 O 8.902298 8.902298 8.045601 6.346495 4.810632 23 H 11.138222 11.138222 9.856011 7.873418 5.762558 24 H 10.621701 10.767285 9.058514 6.966691 4.693432 25 H 10.767285 10.621701 9.058514 6.966691 4.693432 21 22 23 24 25 21 H 0.000000 22 O 3.146033 0.000000 23 H 3.530079 2.516154 0.000000 24 H 2.524096 3.117168 1.775975 0.000000 25 H 2.524096 3.117168 1.775975 1.769210 0.000000 Stoichiometry C10H11NO3 Framework group CS[SG(C10H7NO3),X(H4)] Deg. of freedom 45 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 -4.626537 2.323100 0.000000 2 6 0 -3.654979 1.154767 0.000000 3 7 0 -2.332359 1.534629 0.000000 4 6 0 -1.171269 0.734212 0.000000 5 6 0 0.063532 1.386356 0.000000 6 6 0 1.262609 0.685556 0.000000 7 6 0 1.223141 -0.705715 -0.000000 8 6 0 -0.000000 -1.367086 -0.000000 9 6 0 -1.195008 -0.664159 -0.000000 10 1 0 -2.139032 -1.184618 -0.000000 11 1 0 -0.008132 -2.449761 -0.000000 12 8 0 2.324383 -1.563949 -0.000000 13 6 0 3.628972 -1.178340 -0.000000 14 6 0 4.512805 -2.397848 -0.000000 15 1 0 5.553878 -2.085794 -0.000000 16 1 0 4.305815 -3.009617 0.880024 17 1 0 4.305815 -3.009617 -0.880024 18 8 0 4.018183 -0.040723 -0.000000 19 1 0 2.201631 1.211963 0.000000 20 1 0 0.097809 2.471181 0.000000 21 1 0 -2.160428 2.528460 0.000000 22 8 0 -4.027333 -0.003769 0.000000 23 1 0 -5.639127 1.928368 0.000000 24 1 0 -4.486593 2.949752 0.884605 25 1 0 -4.486593 2.949752 -0.884605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7645372 0.2629208 0.2408053 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (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 -- -19.18895 -19.12363 -19.10228 -14.36484 -10.31727 Alpha occ. eigenvalues -- -10.28885 -10.24480 -10.23000 -10.18756 -10.18752 Alpha occ. eigenvalues -- -10.18613 -10.18285 -10.18272 -10.17838 -1.12384 Alpha occ. eigenvalues -- -1.05561 -1.04325 -0.95657 -0.86763 -0.79283 Alpha occ. eigenvalues -- -0.76486 -0.76291 -0.73130 -0.67006 -0.63572 Alpha occ. eigenvalues -- -0.60732 -0.57554 -0.55162 -0.50950 -0.50417 Alpha occ. eigenvalues -- -0.49069 -0.48905 -0.46881 -0.45629 -0.45344 Alpha occ. eigenvalues -- -0.44294 -0.43516 -0.42389 -0.42230 -0.41514 Alpha occ. eigenvalues -- -0.40831 -0.40655 -0.38307 -0.37657 -0.36146 Alpha occ. eigenvalues -- -0.35438 -0.30993 -0.28965 -0.26895 -0.26868 Alpha occ. eigenvalues -- -0.22767 Alpha virt. eigenvalues -- -0.03432 -0.02501 -0.01430 -0.00291 0.00271 Alpha virt. eigenvalues -- 0.01568 0.02277 0.02448 0.03633 0.03914 Alpha virt. eigenvalues -- 0.04537 0.04720 0.04852 0.05443 0.06069 Alpha virt. eigenvalues -- 0.06729 0.07199 0.08179 0.08540 0.08698 Alpha virt. eigenvalues -- 0.09130 0.09606 0.10181 0.11743 0.11859 Alpha virt. eigenvalues -- 0.12328 0.12928 0.13024 0.13755 0.13851 Alpha virt. eigenvalues -- 0.14359 0.14581 0.15286 0.16206 0.16405 Alpha virt. eigenvalues -- 0.16762 0.17512 0.18100 0.18614 0.18959 Alpha virt. eigenvalues -- 0.19353 0.20119 0.20631 0.20776 0.20814 Alpha virt. eigenvalues -- 0.21670 0.21875 0.22234 0.22744 0.23034 Alpha virt. eigenvalues -- 0.23748 0.23812 0.24233 0.25280 0.25491 Alpha virt. eigenvalues -- 0.26749 0.27384 0.27592 0.27993 0.28287 Alpha virt. eigenvalues -- 0.28882 0.29499 0.29557 0.30077 0.30297 Alpha virt. eigenvalues -- 0.30691 0.31428 0.32118 0.32375 0.33957 Alpha virt. eigenvalues -- 0.34586 0.35424 0.35854 0.36778 0.37208 Alpha virt. eigenvalues -- 0.38271 0.39235 0.40710 0.40890 0.41155 Alpha virt. eigenvalues -- 0.43436 0.44000 0.45749 0.46441 0.47193 Alpha virt. eigenvalues -- 0.48998 0.49327 0.49547 0.51079 0.51490 Alpha virt. eigenvalues -- 0.51955 0.52295 0.52553 0.52731 0.53270 Alpha virt. eigenvalues -- 0.53356 0.55463 0.55676 0.56601 0.57182 Alpha virt. eigenvalues -- 0.57897 0.59628 0.59993 0.60560 0.61323 Alpha virt. eigenvalues -- 0.62382 0.63221 0.63245 0.64353 0.65047 Alpha virt. eigenvalues -- 0.66163 0.67552 0.67613 0.68471 0.69010 Alpha virt. eigenvalues -- 0.69339 0.70361 0.70678 0.71506 0.72508 Alpha virt. eigenvalues -- 0.73623 0.75130 0.75899 0.76700 0.76975 Alpha virt. eigenvalues -- 0.77258 0.78359 0.78591 0.79569 0.80336 Alpha virt. eigenvalues -- 0.81727 0.82902 0.83032 0.84046 0.84623 Alpha virt. eigenvalues -- 0.85315 0.85338 0.87191 0.87501 0.89237 Alpha virt. eigenvalues -- 0.89816 0.91231 0.92800 0.94111 0.96422 Alpha virt. eigenvalues -- 1.00489 1.00588 1.01281 1.01885 1.02625 Alpha virt. eigenvalues -- 1.04278 1.04861 1.05428 1.08965 1.09671 Alpha virt. eigenvalues -- 1.09676 1.10110 1.12119 1.12439 1.13084 Alpha virt. eigenvalues -- 1.13594 1.14783 1.14820 1.15683 1.15998 Alpha virt. eigenvalues -- 1.17790 1.19949 1.20204 1.22373 1.22652 Alpha virt. eigenvalues -- 1.24272 1.24391 1.25156 1.27779 1.29425 Alpha virt. eigenvalues -- 1.30589 1.30932 1.32059 1.34476 1.34932 Alpha virt. eigenvalues -- 1.35338 1.37262 1.38080 1.39139 1.43008 Alpha virt. eigenvalues -- 1.43436 1.43582 1.43984 1.45858 1.47035 Alpha virt. eigenvalues -- 1.50226 1.50924 1.54134 1.54223 1.56334 Alpha virt. eigenvalues -- 1.58275 1.62478 1.63348 1.65024 1.65301 Alpha virt. eigenvalues -- 1.66155 1.69245 1.71730 1.72208 1.72795 Alpha virt. eigenvalues -- 1.72968 1.74160 1.77067 1.78013 1.78116 Alpha virt. eigenvalues -- 1.79737 1.85060 1.85962 1.87154 1.90011 Alpha virt. eigenvalues -- 1.90863 1.93803 1.95625 1.96751 1.97157 Alpha virt. eigenvalues -- 1.98839 2.00248 2.01334 2.02252 2.04560 Alpha virt. eigenvalues -- 2.06002 2.09794 2.15946 2.19707 2.20817 Alpha virt. eigenvalues -- 2.21822 2.23723 2.23979 2.24369 2.29529 Alpha virt. eigenvalues -- 2.31171 2.34049 2.34652 2.36390 2.37922 Alpha virt. eigenvalues -- 2.39432 2.42618 2.47633 2.49012 2.51508 Alpha virt. eigenvalues -- 2.52446 2.53413 2.60892 2.62124 2.62881 Alpha virt. eigenvalues -- 2.63837 2.64233 2.65414 2.66595 2.67974 Alpha virt. eigenvalues -- 2.71095 2.75861 2.76418 2.78749 2.80201 Alpha virt. eigenvalues -- 2.80331 2.80835 2.81994 2.83271 2.84800 Alpha virt. eigenvalues -- 2.86525 2.87268 2.87631 2.88475 2.90512 Alpha virt. eigenvalues -- 2.96795 3.01837 3.04379 3.10151 3.10583 Alpha virt. eigenvalues -- 3.12408 3.12419 3.15079 3.16227 3.17588 Alpha virt. eigenvalues -- 3.18061 3.19092 3.22059 3.27521 3.28578 Alpha virt. eigenvalues -- 3.28689 3.29378 3.30119 3.32620 3.32912 Alpha virt. eigenvalues -- 3.35371 3.36445 3.37812 3.39115 3.40341 Alpha virt. eigenvalues -- 3.40643 3.41684 3.42683 3.43666 3.45010 Alpha virt. eigenvalues -- 3.45770 3.47260 3.47601 3.47884 3.50755 Alpha virt. eigenvalues -- 3.51391 3.54229 3.56499 3.57412 3.58405 Alpha virt. eigenvalues -- 3.59400 3.59492 3.60251 3.61346 3.61728 Alpha virt. eigenvalues -- 3.65546 3.67141 3.74482 3.75937 3.76908 Alpha virt. eigenvalues -- 3.77092 3.80133 3.82595 3.84554 3.85842 Alpha virt. eigenvalues -- 3.88526 3.91146 3.92879 3.94331 3.95480 Alpha virt. eigenvalues -- 3.98185 4.08359 4.10954 4.14150 4.16777 Alpha virt. eigenvalues -- 4.18612 4.19019 4.27044 4.27248 4.33870 Alpha virt. eigenvalues -- 4.36053 4.39957 4.55054 4.56233 4.76785 Alpha virt. eigenvalues -- 4.81342 4.96194 5.00762 5.04359 5.06139 Alpha virt. eigenvalues -- 5.06230 5.08721 5.13754 5.26708 5.29134 Alpha virt. eigenvalues -- 5.34416 5.44081 5.49336 5.56368 5.73583 Alpha virt. eigenvalues -- 5.90142 6.12523 6.14801 6.76546 6.83100 Alpha virt. eigenvalues -- 6.89349 6.90145 6.91838 6.98266 7.04980 Alpha virt. eigenvalues -- 7.06913 7.12101 7.22783 7.24669 7.28418 Alpha virt. eigenvalues -- 7.30870 7.54596 7.56951 23.71797 23.96719 Alpha virt. eigenvalues -- 23.97703 24.01896 24.03671 24.07444 24.09154 Alpha virt. eigenvalues -- 24.11031 24.15699 24.20875 35.70491 50.00468 Alpha virt. eigenvalues -- 50.04041 50.04163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.742434 -0.156067 -0.056819 -0.275454 -0.071633 0.012771 2 C -0.156067 4.963205 0.373559 0.019446 -0.052816 0.024505 3 N -0.056819 0.373559 6.733526 -0.118524 -0.081042 0.102866 4 C -0.275454 0.019446 -0.118524 8.491362 1.030368 -0.605208 5 C -0.071633 -0.052816 -0.081042 1.030368 8.508316 0.098263 6 C 0.012771 0.024505 0.102866 -0.605208 0.098263 8.575310 7 C 0.008020 0.014461 0.034578 -1.482724 -1.056377 0.008331 8 C 0.017347 -0.044217 -0.028245 -0.808733 0.383877 -2.583260 9 C 0.150084 -0.065059 0.050230 -0.268351 -2.309193 -0.349748 10 H 0.000366 0.007278 -0.002505 -0.094805 -0.023620 0.006455 11 H 0.000231 0.001892 -0.000364 0.012750 0.010971 0.013130 12 O -0.000008 0.000296 0.001359 -0.016641 -0.065684 0.207864 13 C -0.000071 -0.000013 0.001669 0.005188 -0.060832 -0.010662 14 C 0.000027 0.000083 0.000018 0.001711 -0.009246 -0.130242 15 H -0.000000 -0.000000 0.000000 0.000006 -0.000170 -0.000252 16 H -0.000000 -0.000002 0.000000 -0.000166 0.001060 0.006606 17 H -0.000000 -0.000002 0.000000 -0.000166 0.001060 0.006606 18 O 0.000011 0.000084 0.000058 0.015727 0.085588 0.152919 19 H 0.000125 0.000298 -0.000638 0.033015 -0.041450 0.455204 20 H -0.002838 0.006014 -0.004804 -0.012387 0.361171 -0.043517 21 H 0.041719 -0.054223 0.366123 -0.126145 0.040854 0.003615 22 O 0.033162 0.412443 0.010799 -0.479837 -0.076428 0.004529 23 H 0.449014 -0.063834 0.000749 -0.002142 0.001512 -0.000013 24 H 0.380872 -0.021608 0.006517 0.004560 -0.007515 -0.002019 25 H 0.380872 -0.021608 0.006517 0.004560 -0.007515 -0.002019 7 8 9 10 11 12 1 C 0.008020 0.017347 0.150084 0.000366 0.000231 -0.000008 2 C 0.014461 -0.044217 -0.065059 0.007278 0.001892 0.000296 3 N 0.034578 -0.028245 0.050230 -0.002505 -0.000364 0.001359 4 C -1.482724 -0.808733 -0.268351 -0.094805 0.012750 -0.016641 5 C -1.056377 0.383877 -2.309193 -0.023620 0.010971 -0.065684 6 C 0.008331 -2.583260 -0.349748 0.006455 0.013130 0.207864 7 C 8.091147 0.708203 -0.352650 0.024190 -0.052176 0.162802 8 C 0.708203 8.758439 0.084178 -0.026420 0.438316 -0.475460 9 C -0.352650 0.084178 8.093611 0.461602 -0.080013 0.017828 10 H 0.024190 -0.026420 0.461602 0.507332 -0.005095 -0.000664 11 H -0.052176 0.438316 -0.080013 -0.005095 0.562937 0.004466 12 O 0.162802 -0.475460 0.017828 -0.000664 0.004466 8.532371 13 C -0.038817 -0.057276 0.030782 0.000336 0.002220 0.295581 14 C -0.079247 0.115734 0.033937 0.000170 -0.004039 -0.129649 15 H -0.003148 0.000006 0.000108 0.000000 0.000003 0.008164 16 H -0.000112 -0.006358 -0.002497 0.000000 -0.000004 -0.000348 17 H -0.000112 -0.006358 -0.002497 0.000000 -0.000004 -0.000348 18 O -0.293594 -0.029240 -0.003112 -0.000017 -0.000002 -0.040811 19 H -0.093588 -0.024652 0.016526 0.000092 -0.000324 -0.007960 20 H -0.007453 -0.011070 0.037154 -0.000431 0.000102 -0.000640 21 H 0.001495 0.006760 0.012423 -0.000332 0.000035 -0.000016 22 O 0.017267 0.069500 0.331507 -0.008110 0.000002 0.000027 23 H -0.000007 0.000010 -0.001710 0.000038 0.000000 0.000000 24 H -0.000125 0.000781 0.006291 0.000011 -0.000000 0.000000 25 H -0.000125 0.000781 0.006291 0.000011 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000071 0.000027 -0.000000 -0.000000 -0.000000 0.000011 2 C -0.000013 0.000083 -0.000000 -0.000002 -0.000002 0.000084 3 N 0.001669 0.000018 0.000000 0.000000 0.000000 0.000058 4 C 0.005188 0.001711 0.000006 -0.000166 -0.000166 0.015727 5 C -0.060832 -0.009246 -0.000170 0.001060 0.001060 0.085588 6 C -0.010662 -0.130242 -0.000252 0.006606 0.006606 0.152919 7 C -0.038817 -0.079247 -0.003148 -0.000112 -0.000112 -0.293594 8 C -0.057276 0.115734 0.000006 -0.006358 -0.006358 -0.029240 9 C 0.030782 0.033937 0.000108 -0.002497 -0.002497 -0.003112 10 H 0.000336 0.000170 0.000000 0.000000 0.000000 -0.000017 11 H 0.002220 -0.004039 0.000003 -0.000004 -0.000004 -0.000002 12 O 0.295581 -0.129649 0.008164 -0.000348 -0.000348 -0.040811 13 C 4.830225 -0.066212 -0.101942 0.007070 0.007070 0.406899 14 C -0.066212 5.592695 0.481702 0.365929 0.365929 0.030204 15 H -0.101942 0.481702 0.513749 -0.024629 -0.024629 0.001526 16 H 0.007070 0.365929 -0.024629 0.535066 -0.027083 0.000731 17 H 0.007070 0.365929 -0.024629 -0.027083 0.535066 0.000731 18 O 0.406899 0.030204 0.001526 0.000731 0.000731 8.116528 19 H 0.012978 0.000499 0.000039 0.000018 0.000018 -0.010665 20 H 0.001408 0.000017 0.000000 -0.000000 -0.000000 0.000079 21 H -0.000149 -0.000006 0.000000 -0.000000 -0.000000 0.000002 22 O 0.000033 0.000011 -0.000000 -0.000000 -0.000000 0.000003 23 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000125 -0.002838 0.041719 0.033162 0.449014 0.380872 2 C 0.000298 0.006014 -0.054223 0.412443 -0.063834 -0.021608 3 N -0.000638 -0.004804 0.366123 0.010799 0.000749 0.006517 4 C 0.033015 -0.012387 -0.126145 -0.479837 -0.002142 0.004560 5 C -0.041450 0.361171 0.040854 -0.076428 0.001512 -0.007515 6 C 0.455204 -0.043517 0.003615 0.004529 -0.000013 -0.002019 7 C -0.093588 -0.007453 0.001495 0.017267 -0.000007 -0.000125 8 C -0.024652 -0.011070 0.006760 0.069500 0.000010 0.000781 9 C 0.016526 0.037154 0.012423 0.331507 -0.001710 0.006291 10 H 0.000092 -0.000431 -0.000332 -0.008110 0.000038 0.000011 11 H -0.000324 0.000102 0.000035 0.000002 0.000000 -0.000000 12 O -0.007960 -0.000640 -0.000016 0.000027 0.000000 0.000000 13 C 0.012978 0.001408 -0.000149 0.000033 -0.000000 -0.000001 14 C 0.000499 0.000017 -0.000006 0.000011 -0.000000 -0.000000 15 H 0.000039 0.000000 0.000000 -0.000000 0.000000 0.000000 16 H 0.000018 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000018 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 O -0.010665 0.000079 0.000002 0.000003 -0.000000 -0.000000 19 H 0.519156 -0.006350 -0.000077 -0.000010 0.000000 -0.000000 20 H -0.006350 0.599412 0.012882 0.000081 0.000001 0.000015 21 H -0.000077 0.012882 0.459140 0.007213 -0.000370 -0.000058 22 O -0.000010 0.000081 0.007213 8.153729 0.004488 0.000579 23 H 0.000000 0.000001 -0.000370 0.004488 0.501529 -0.021914 24 H -0.000000 0.000015 -0.000058 0.000579 -0.021914 0.549828 25 H -0.000000 0.000015 -0.000058 0.000579 -0.021914 -0.034275 25 1 C 0.380872 2 C -0.021608 3 N 0.006517 4 C 0.004560 5 C -0.007515 6 C -0.002019 7 C -0.000125 8 C 0.000781 9 C 0.006291 10 H 0.000011 11 H -0.000000 12 O 0.000000 13 C -0.000001 14 C -0.000000 15 H 0.000000 16 H -0.000000 17 H -0.000000 18 O -0.000000 19 H -0.000000 20 H 0.000015 21 H -0.000058 22 O 0.000579 23 H -0.021914 24 H -0.034275 25 H 0.549828 Mulliken charges: 1 1 C -0.654165 2 C 0.655884 3 N -0.395629 4 C 0.672593 5 C -0.659519 6 C 0.047969 7 C 0.389763 8 C -0.482641 9 C 0.102277 10 H 0.154118 11 H 0.094963 12 O -0.492530 13 C 0.734517 14 C -0.570025 15 H 0.149468 16 H 0.144720 17 H 0.144720 18 O -0.433653 19 H 0.147747 20 H 0.071140 21 H 0.229171 22 O -0.481569 23 H 0.154563 24 H 0.138059 25 H 0.138059 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.223485 2 C 0.655884 3 N -0.166458 4 C 0.672593 5 C -0.588379 6 C 0.195717 7 C 0.389763 8 C -0.387678 9 C 0.256395 12 O -0.492530 13 C 0.734517 14 C -0.131117 18 O -0.433653 22 O -0.481569 Electronic spatial extent (au): = 4323.2562 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2892 Y= 1.6621 Z= -0.0000 Tot= 1.6871 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2198 YY= -66.2523 ZZ= -83.7365 XY= -20.9163 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1502 YY= 12.8172 ZZ= -4.6670 XY= -20.9163 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.7840 YYY= 10.2229 ZZZ= -0.0000 XYY= -5.4345 XXY= 1.3091 XXZ= 0.0000 XZZ= 4.2679 YZZ= -2.7402 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4524.5210 YYYY= -1024.9211 ZZZZ= -102.1276 XXXY= 341.9586 XXXZ= -0.0000 YYYX= 654.1452 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -759.4246 XXZZ= -752.1859 YYZZ= -200.4553 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 233.4538 N-N= 8.304276526236D+02 E-N=-3.221721099527D+03 KE= 6.657455435191D+02 Symmetry A' KE= 6.396952890553D+02 Symmetry A" KE= 2.605025446383D+01 B after Tr= 0.156899 0.000000 -0.043920 Rot= 0.999950 -0.000000 0.010049 -0.000000 Ang= 1.15 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 O,7,B11,6,A10,5,D9,0 C,12,B12,7,A11,6,D10,0 C,13,B13,12,A12,7,D11,0 H,14,B14,13,A13,12,D12,0 H,14,B15,13,A14,12,D13,0 H,14,B16,13,A15,12,D14,0 O,13,B17,14,A16,15,D15,0 H,6,B18,7,A17,8,D16,0 H,5,B19,6,A18,7,D17,0 H,3,B20,4,A19,5,D18,0 O,2,B21,1,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.51951487 B2=1.37608765 B3=1.41024767 B4=1.39643284 B5=1.38885058 B6=1.39182992 B7=1.39049856 B8=1.39857321 B9=1.07798897 B10=1.08270541 B11=1.39617388 B12=1.36038441 B13=1.50610818 B14=1.08683527 B15=1.09158117 B16=1.09158117 B17=1.20235492 B18=1.07650625 B19=1.08536653 B20=1.00859292 B21=1.21690377 B22=1.08680836 B23=1.09307071 B24=1.09307071 A1=113.72183281 A2=129.39463808 A3=117.57876928 A4=121.85570462 A5=118.6791824 A6=120.0257248 A7=118.81272249 A8=119.84133312 A9=120.03451184 A10=126.30551813 A11=125.60291701 A12=109.46594615 A13=109.24682767 A14=110.03033254 A15=110.03033254 A16=125.18016793 A17=120.89955469 A18=118.49440711 A19=114.76610345 A20=122.43643116 A21=108.44909162 A22=111.03505521 A23=111.03505521 D1=180. D2=180. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=180. D10=0. D11=180. D12=180. D13=-59.10363069 D14=59.10363069 D15=0. D16=180. D17=180. D18=0. D19=180. D20=180. D21=-60.11930762 D22=60.11930762 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C10H11N1O3\BESSELMAN\03 -Aug-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H11 O3N 4-acetyloxyacetanilide conformer 1\\0,1\C,0.1705402789,0.,0.185893 459\C,-0.1061693374,0.,1.6800009623\N,1.0317747768,0.,2.4537582896\C,1 .1591105287,0.,3.8582454149\C,2.4501927999,0.,4.3903461884\C,2.6784009 591,0.,5.7603195316\C,1.5836699477,0.,6.6198278457\C,0.2929516473,0.,6 .102592386\C,0.0689808282,0.,4.7343871076\H,-0.9348950404,0.,4.3415850 581\H,-0.5445158694,0.,6.7888133124\O,1.6282816448,0.,8.0152888112\C,2 .7591117257,0.,8.7715090685\C,2.3869542785,0.,10.2309132903\H,3.292698 4095,0.,10.8316116156\H,1.7842895386,0.8800243925,10.4630807614\H,1.78 42895386,-0.8800243925,10.4630807614\O,3.8825495716,0.,8.3430878299\H, 3.6836493018,0.,6.1454707597\H,3.306034941,0.,3.7228473239\H,1.9057116 95,0.,1.9502764688\O,-1.2349070862,0.,2.1347601118\H,-0.7805419085,0., -0.3400296114\H,0.7417631458,0.8846050175,-0.107333365\H,0.7417631458, -0.8846050175,-0.107333365\\Version=ES64L-G16RevC.01\State=1-A'\HF=-66 8.3505468\RMSD=4.640e-09\RMSF=2.725e-05\Dipole=0.5754652,0.,-0.3307873 \Quadrupole=-12.1392802,-3.4697731,15.6090533,0.,-10.4921709,0.\PG=CS [SG(C10H7N1O3),X(H4)]\\@ The archive entry for this job was punched. AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 1 hours 36 minutes 58.1 seconds. Elapsed time: 0 days 1 hours 37 minutes 15.0 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 23:24:12 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/146421/Gau-2717758.chk" -------------------------------------------- C10H11O3N 4-acetyloxyacetanilide conformer 1 -------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1705402789,0.,0.185893459 C,0,-0.1061693374,0.,1.6800009623 N,0,1.0317747768,0.,2.4537582896 C,0,1.1591105287,0.,3.8582454149 C,0,2.4501927999,0.,4.3903461884 C,0,2.6784009591,0.,5.7603195316 C,0,1.5836699477,0.,6.6198278457 C,0,0.2929516473,0.,6.102592386 C,0,0.0689808282,0.,4.7343871076 H,0,-0.9348950404,0.,4.3415850581 H,0,-0.5445158694,0.,6.7888133124 O,0,1.6282816448,0.,8.0152888112 C,0,2.7591117257,0.,8.7715090685 C,0,2.3869542785,0.,10.2309132903 H,0,3.2926984095,0.,10.8316116156 H,0,1.7842895386,0.8800243925,10.4630807614 H,0,1.7842895386,-0.8800243925,10.4630807614 O,0,3.8825495716,0.,8.3430878299 H,0,3.6836493018,0.,6.1454707597 H,0,3.306034941,0.,3.7228473239 H,0,1.905711695,0.,1.9502764688 O,0,-1.2349070862,0.,2.1347601118 H,0,-0.7805419085,0.,-0.3400296114 H,0,0.7417631458,0.8846050175,-0.107333365 H,0,0.7417631458,-0.8846050175,-0.107333365 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.0868 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3761 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.2169 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4102 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.0086 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3964 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3986 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3889 calculate D2E/DX2 analytically ! ! R12 R(5,20) 1.0854 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3918 calculate D2E/DX2 analytically ! ! R14 R(6,19) 1.0765 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3905 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.3962 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3864 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.078 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3604 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5061 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.2024 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0868 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0916 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.0916 calculate D2E/DX2 analytically ! ! A1 A(2,1,23) 108.4491 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 111.0351 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 111.0351 calculate D2E/DX2 analytically ! ! A4 A(23,1,24) 109.1176 calculate D2E/DX2 analytically ! ! A5 A(23,1,25) 109.1176 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 108.0521 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.7218 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 122.4364 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 123.8417 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.3946 calculate D2E/DX2 analytically ! ! A11 A(2,3,21) 115.8393 calculate D2E/DX2 analytically ! ! A12 A(4,3,21) 114.7661 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.5788 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 123.6085 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.8127 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.8557 calculate D2E/DX2 analytically ! ! A17 A(4,5,20) 119.6499 calculate D2E/DX2 analytically ! ! A18 A(6,5,20) 118.4944 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.6792 calculate D2E/DX2 analytically ! ! A20 A(5,6,19) 120.4213 calculate D2E/DX2 analytically ! ! A21 A(7,6,19) 120.8996 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.0257 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 126.3055 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 113.6688 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.1344 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 118.8311 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 120.0345 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 119.4923 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.8413 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 120.6664 calculate D2E/DX2 analytically ! ! A31 A(7,12,13) 125.6029 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 109.4659 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 125.3539 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 125.1802 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 109.2468 calculate D2E/DX2 analytically ! ! A36 A(13,14,16) 110.0303 calculate D2E/DX2 analytically ! ! A37 A(13,14,17) 110.0303 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 110.0327 calculate D2E/DX2 analytically ! ! A39 A(15,14,17) 110.0327 calculate D2E/DX2 analytically ! ! A40 A(16,14,17) 107.4511 calculate D2E/DX2 analytically ! ! D1 D(23,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(23,1,2,22) 0.0 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,3) -60.1193 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,22) 119.8807 calculate D2E/DX2 analytically ! ! D5 D(25,1,2,3) 60.1193 calculate D2E/DX2 analytically ! ! D6 D(25,1,2,22) -119.8807 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,21) 0.0 calculate D2E/DX2 analytically ! ! D9 D(22,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(22,2,3,21) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(21,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(21,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,20) 0.0 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,20) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,19) 180.0 calculate D2E/DX2 analytically ! ! D25 D(20,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(20,5,6,19) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(19,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(19,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D35 D(6,7,12,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,13) 180.0 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D41 D(7,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D42 D(7,12,13,18) 0.0 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,16) -59.1036 calculate D2E/DX2 analytically ! ! D45 D(12,13,14,17) 59.1036 calculate D2E/DX2 analytically ! ! D46 D(18,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D47 D(18,13,14,16) 120.8964 calculate D2E/DX2 analytically ! ! D48 D(18,13,14,17) -120.8964 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 0.170540 -0.000000 0.185893 2 6 0 -0.106169 0.000000 1.680001 3 7 0 1.031775 -0.000000 2.453758 4 6 0 1.159111 -0.000000 3.858245 5 6 0 2.450193 -0.000000 4.390346 6 6 0 2.678401 -0.000000 5.760320 7 6 0 1.583670 0.000000 6.619828 8 6 0 0.292952 0.000000 6.102592 9 6 0 0.068981 0.000000 4.734387 10 1 0 -0.934895 0.000000 4.341585 11 1 0 -0.544516 0.000000 6.788813 12 8 0 1.628282 0.000000 8.015289 13 6 0 2.759112 -0.000000 8.771509 14 6 0 2.386954 0.000000 10.230913 15 1 0 3.292698 -0.000000 10.831612 16 1 0 1.784290 0.880024 10.463081 17 1 0 1.784290 -0.880024 10.463081 18 8 0 3.882550 -0.000000 8.343088 19 1 0 3.683649 -0.000000 6.145471 20 1 0 3.306035 -0.000000 3.722847 21 1 0 1.905712 -0.000000 1.950276 22 8 0 -1.234907 0.000000 2.134760 23 1 0 -0.780542 0.000000 -0.340030 24 1 0 0.741763 0.884605 -0.107333 25 1 0 0.741763 -0.884605 -0.107333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519515 0.000000 3 N 2.425889 1.376088 0.000000 4 C 3.803083 2.519064 1.410248 0.000000 5 C 4.782702 3.725716 2.400475 1.396433 0.000000 6 C 6.112576 4.939922 3.693877 2.434364 1.388851 7 C 6.587294 5.220866 4.202466 2.794027 2.391955 8 C 5.917965 4.440564 3.722882 2.405686 2.754174 9 C 4.549627 3.059404 2.475528 1.398573 2.405937 10 H 4.300205 2.787618 2.726111 2.149064 3.385439 11 H 6.641525 5.127583 4.612743 3.389774 3.836786 12 O 7.963946 6.568424 5.593428 4.183435 3.716954 13 C 8.967357 7.648485 6.549631 5.167220 4.392040 14 C 10.286638 8.906950 7.894343 6.489876 5.840909 15 H 11.094106 9.762391 8.677569 7.292464 6.496131 16 H 10.440269 9.027224 8.092587 6.692469 6.172194 17 H 10.440269 9.027224 8.092587 6.692469 6.172194 18 O 8.962077 7.765733 6.543021 5.246993 4.204261 19 H 6.917984 5.856889 4.545457 3.406567 2.145199 20 H 4.726666 3.976979 2.604390 2.151190 1.085367 21 H 2.474645 2.029954 1.008593 2.048843 2.500080 22 O 2.402782 1.216904 2.289019 2.949868 4.320605 23 H 1.086808 2.129625 3.330127 4.624691 5.728359 24 H 1.093071 2.167044 2.725036 4.084424 4.891869 25 H 1.093071 2.167044 2.725036 4.084424 4.891869 6 7 8 9 10 6 C 0.000000 7 C 1.391830 0.000000 8 C 2.409879 1.390499 0.000000 9 C 2.803856 2.418506 1.386416 0.000000 10 H 3.881844 3.396110 2.146801 1.077989 0.000000 11 H 3.383045 2.134884 1.082705 2.144072 2.478169 12 O 2.487496 1.396174 2.332705 3.632593 4.479506 13 C 3.012271 2.451815 3.633877 4.851305 5.768008 14 C 4.480084 3.699352 4.629026 5.965300 6.761573 15 H 5.108362 4.545316 5.600188 6.896992 7.745514 16 H 4.867221 3.947820 4.691736 6.044391 6.755821 17 H 4.867221 3.947820 4.691736 6.044391 6.755821 18 O 2.849678 2.873060 4.231434 5.250336 6.262571 19 H 1.076506 2.152888 3.390969 3.880333 4.958322 20 H 2.131952 3.370317 3.839513 3.391420 4.285828 21 H 3.887606 4.680643 4.454517 3.335394 3.713139 22 O 5.334666 5.297189 4.251828 2.908296 2.227125 23 H 7.012742 7.350450 6.531444 5.145036 4.684158 24 H 6.241990 6.837107 6.288651 4.967637 4.835968 25 H 6.241990 6.837107 6.288651 4.967637 4.835968 11 12 13 14 15 11 H 0.000000 12 O 2.495053 0.000000 13 C 3.852926 1.360384 0.000000 14 C 4.521235 2.341917 1.506108 0.000000 15 H 5.573906 3.271385 2.128083 1.086835 0.000000 16 H 4.438245 2.605852 2.141527 1.091581 1.784812 17 H 4.438245 2.605852 2.141527 1.091581 1.784812 18 O 4.691980 2.277976 1.202355 2.408462 2.557474 19 H 4.276829 2.778625 2.784034 4.286287 4.702421 20 H 4.922082 4.608678 5.078200 6.572643 7.108777 21 H 5.423565 6.071354 6.874409 8.294609 8.988985 22 O 4.704982 6.540525 7.745878 8.869362 9.804817 23 H 7.132749 8.695618 9.774931 11.035301 11.891041 24 H 7.070635 8.218603 9.148009 10.505642 11.267223 25 H 7.070635 8.218603 9.148009 10.505642 11.267223 16 17 18 19 20 16 H 0.000000 17 H 1.760049 0.000000 18 O 3.109905 3.109905 0.000000 19 H 4.798309 4.798309 2.206600 0.000000 20 H 6.965694 6.965694 4.656070 2.451876 0.000000 21 H 8.559032 8.559032 6.691482 4.556393 2.258963 22 O 8.902298 8.902298 8.045601 6.346495 4.810632 23 H 11.138222 11.138222 9.856011 7.873418 5.762558 24 H 10.621701 10.767285 9.058514 6.966691 4.693432 25 H 10.767285 10.621701 9.058514 6.966691 4.693432 21 22 23 24 25 21 H 0.000000 22 O 3.146033 0.000000 23 H 3.530079 2.516154 0.000000 24 H 2.524096 3.117168 1.775975 0.000000 25 H 2.524096 3.117168 1.775975 1.769210 0.000000 Stoichiometry C10H11NO3 Framework group CS[SG(C10H7NO3),X(H4)] Deg. of freedom 45 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 -4.626537 2.323100 0.000000 2 6 0 -3.654979 1.154767 0.000000 3 7 0 -2.332359 1.534629 0.000000 4 6 0 -1.171269 0.734212 0.000000 5 6 0 0.063532 1.386356 -0.000000 6 6 0 1.262609 0.685556 -0.000000 7 6 0 1.223141 -0.705715 -0.000000 8 6 0 -0.000000 -1.367086 0.000000 9 6 0 -1.195008 -0.664159 0.000000 10 1 0 -2.139032 -1.184618 0.000000 11 1 0 -0.008132 -2.449761 0.000000 12 8 0 2.324383 -1.563949 -0.000000 13 6 0 3.628972 -1.178340 -0.000000 14 6 0 4.512805 -2.397848 -0.000000 15 1 0 5.553878 -2.085794 -0.000000 16 1 0 4.305815 -3.009617 0.880024 17 1 0 4.305815 -3.009617 -0.880024 18 8 0 4.018183 -0.040723 -0.000000 19 1 0 2.201631 1.211963 -0.000000 20 1 0 0.097809 2.471181 -0.000000 21 1 0 -2.160428 2.528460 0.000000 22 8 0 -4.027333 -0.003769 0.000000 23 1 0 -5.639127 1.928368 0.000000 24 1 0 -4.486593 2.949752 0.884605 25 1 0 -4.486593 2.949752 -0.884605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7645372 0.2629208 0.2408053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 341 symmetry adapted cartesian basis functions of A' symmetry. There are 131 symmetry adapted cartesian basis functions of A" symmetry. There are 313 symmetry adapted basis functions of A' symmetry. There are 131 symmetry adapted basis functions of A" symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 830.4276526236 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 444 RedAO= T EigKep= 1.54D-06 NBF= 313 131 NBsUse= 443 1.00D-06 EigRej= 9.28D-07 NBFU= 312 131 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146421/Gau-2717758.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') (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (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) = -668.350546840 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 443 NBasis= 444 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 443 NOA= 51 NOB= 51 NVA= 392 NVB= 392 **** Warning!!: The largest alpha MO coefficient is 0.13660950D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 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= 2.78D-14 1.39D-09 XBig12= 2.18D+02 1.08D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.78D-14 1.39D-09 XBig12= 5.68D+01 1.88D+00. 72 vectors produced by pass 2 Test12= 2.78D-14 1.39D-09 XBig12= 8.84D-01 9.72D-02. 72 vectors produced by pass 3 Test12= 2.78D-14 1.39D-09 XBig12= 5.14D-03 6.75D-03. 72 vectors produced by pass 4 Test12= 2.78D-14 1.39D-09 XBig12= 1.59D-05 3.21D-04. 70 vectors produced by pass 5 Test12= 2.78D-14 1.39D-09 XBig12= 2.57D-08 1.27D-05. 30 vectors produced by pass 6 Test12= 2.78D-14 1.39D-09 XBig12= 3.50D-11 5.12D-07. 3 vectors produced by pass 7 Test12= 2.78D-14 1.39D-09 XBig12= 3.82D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 463 with 72 vectors. Isotropic polarizability for W= 0.000000 145.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (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 -- -19.18895 -19.12363 -19.10228 -14.36484 -10.31727 Alpha occ. eigenvalues -- -10.28885 -10.24480 -10.23000 -10.18756 -10.18752 Alpha occ. eigenvalues -- -10.18613 -10.18285 -10.18272 -10.17838 -1.12384 Alpha occ. eigenvalues -- -1.05561 -1.04325 -0.95657 -0.86763 -0.79283 Alpha occ. eigenvalues -- -0.76486 -0.76291 -0.73130 -0.67006 -0.63572 Alpha occ. eigenvalues -- -0.60732 -0.57554 -0.55162 -0.50950 -0.50417 Alpha occ. eigenvalues -- -0.49069 -0.48905 -0.46881 -0.45629 -0.45344 Alpha occ. eigenvalues -- -0.44294 -0.43516 -0.42389 -0.42230 -0.41514 Alpha occ. eigenvalues -- -0.40831 -0.40655 -0.38307 -0.37657 -0.36146 Alpha occ. eigenvalues -- -0.35438 -0.30993 -0.28965 -0.26895 -0.26868 Alpha occ. eigenvalues -- -0.22767 Alpha virt. eigenvalues -- -0.03432 -0.02501 -0.01430 -0.00291 0.00271 Alpha virt. eigenvalues -- 0.01568 0.02277 0.02448 0.03633 0.03914 Alpha virt. eigenvalues -- 0.04537 0.04720 0.04852 0.05443 0.06069 Alpha virt. eigenvalues -- 0.06729 0.07199 0.08179 0.08540 0.08698 Alpha virt. eigenvalues -- 0.09130 0.09606 0.10181 0.11743 0.11859 Alpha virt. eigenvalues -- 0.12328 0.12928 0.13024 0.13755 0.13851 Alpha virt. eigenvalues -- 0.14359 0.14581 0.15286 0.16206 0.16405 Alpha virt. eigenvalues -- 0.16762 0.17512 0.18100 0.18614 0.18959 Alpha virt. eigenvalues -- 0.19353 0.20119 0.20631 0.20776 0.20814 Alpha virt. eigenvalues -- 0.21670 0.21875 0.22234 0.22744 0.23034 Alpha virt. eigenvalues -- 0.23748 0.23812 0.24233 0.25280 0.25491 Alpha virt. eigenvalues -- 0.26749 0.27384 0.27592 0.27993 0.28287 Alpha virt. eigenvalues -- 0.28882 0.29499 0.29557 0.30077 0.30297 Alpha virt. eigenvalues -- 0.30691 0.31428 0.32118 0.32375 0.33957 Alpha virt. eigenvalues -- 0.34586 0.35424 0.35854 0.36778 0.37208 Alpha virt. eigenvalues -- 0.38271 0.39235 0.40710 0.40890 0.41155 Alpha virt. eigenvalues -- 0.43436 0.44000 0.45749 0.46441 0.47193 Alpha virt. eigenvalues -- 0.48998 0.49327 0.49547 0.51079 0.51490 Alpha virt. eigenvalues -- 0.51955 0.52295 0.52553 0.52731 0.53270 Alpha virt. eigenvalues -- 0.53356 0.55463 0.55676 0.56601 0.57182 Alpha virt. eigenvalues -- 0.57897 0.59628 0.59993 0.60560 0.61323 Alpha virt. eigenvalues -- 0.62382 0.63221 0.63245 0.64353 0.65047 Alpha virt. eigenvalues -- 0.66163 0.67552 0.67613 0.68471 0.69010 Alpha virt. eigenvalues -- 0.69339 0.70361 0.70678 0.71506 0.72508 Alpha virt. eigenvalues -- 0.73623 0.75130 0.75899 0.76700 0.76975 Alpha virt. eigenvalues -- 0.77258 0.78359 0.78591 0.79569 0.80336 Alpha virt. eigenvalues -- 0.81727 0.82902 0.83032 0.84046 0.84623 Alpha virt. eigenvalues -- 0.85315 0.85338 0.87191 0.87501 0.89237 Alpha virt. eigenvalues -- 0.89816 0.91231 0.92800 0.94111 0.96422 Alpha virt. eigenvalues -- 1.00489 1.00588 1.01281 1.01885 1.02625 Alpha virt. eigenvalues -- 1.04278 1.04861 1.05428 1.08965 1.09671 Alpha virt. eigenvalues -- 1.09676 1.10110 1.12119 1.12439 1.13084 Alpha virt. eigenvalues -- 1.13594 1.14783 1.14820 1.15683 1.15998 Alpha virt. eigenvalues -- 1.17790 1.19949 1.20204 1.22373 1.22652 Alpha virt. eigenvalues -- 1.24272 1.24391 1.25156 1.27779 1.29425 Alpha virt. eigenvalues -- 1.30589 1.30932 1.32059 1.34476 1.34932 Alpha virt. eigenvalues -- 1.35338 1.37262 1.38080 1.39139 1.43008 Alpha virt. eigenvalues -- 1.43436 1.43582 1.43984 1.45858 1.47035 Alpha virt. eigenvalues -- 1.50226 1.50924 1.54134 1.54223 1.56334 Alpha virt. eigenvalues -- 1.58275 1.62478 1.63348 1.65024 1.65301 Alpha virt. eigenvalues -- 1.66155 1.69245 1.71730 1.72208 1.72795 Alpha virt. eigenvalues -- 1.72968 1.74160 1.77067 1.78013 1.78116 Alpha virt. eigenvalues -- 1.79737 1.85060 1.85962 1.87154 1.90011 Alpha virt. eigenvalues -- 1.90863 1.93803 1.95625 1.96751 1.97157 Alpha virt. eigenvalues -- 1.98839 2.00248 2.01334 2.02252 2.04560 Alpha virt. eigenvalues -- 2.06003 2.09794 2.15946 2.19707 2.20817 Alpha virt. eigenvalues -- 2.21822 2.23723 2.23979 2.24369 2.29529 Alpha virt. eigenvalues -- 2.31171 2.34049 2.34652 2.36390 2.37922 Alpha virt. eigenvalues -- 2.39432 2.42618 2.47633 2.49012 2.51508 Alpha virt. eigenvalues -- 2.52446 2.53413 2.60892 2.62124 2.62881 Alpha virt. eigenvalues -- 2.63837 2.64233 2.65414 2.66595 2.67974 Alpha virt. eigenvalues -- 2.71095 2.75861 2.76418 2.78749 2.80201 Alpha virt. eigenvalues -- 2.80331 2.80835 2.81994 2.83271 2.84800 Alpha virt. eigenvalues -- 2.86525 2.87268 2.87631 2.88475 2.90512 Alpha virt. eigenvalues -- 2.96795 3.01837 3.04379 3.10151 3.10583 Alpha virt. eigenvalues -- 3.12408 3.12419 3.15079 3.16227 3.17588 Alpha virt. eigenvalues -- 3.18061 3.19092 3.22059 3.27521 3.28578 Alpha virt. eigenvalues -- 3.28689 3.29378 3.30119 3.32620 3.32912 Alpha virt. eigenvalues -- 3.35371 3.36445 3.37812 3.39115 3.40341 Alpha virt. eigenvalues -- 3.40643 3.41684 3.42683 3.43666 3.45010 Alpha virt. eigenvalues -- 3.45770 3.47260 3.47601 3.47884 3.50755 Alpha virt. eigenvalues -- 3.51391 3.54229 3.56499 3.57412 3.58405 Alpha virt. eigenvalues -- 3.59400 3.59492 3.60251 3.61346 3.61728 Alpha virt. eigenvalues -- 3.65546 3.67141 3.74482 3.75937 3.76908 Alpha virt. eigenvalues -- 3.77092 3.80133 3.82595 3.84554 3.85842 Alpha virt. eigenvalues -- 3.88526 3.91146 3.92879 3.94331 3.95480 Alpha virt. eigenvalues -- 3.98185 4.08359 4.10954 4.14150 4.16777 Alpha virt. eigenvalues -- 4.18612 4.19019 4.27044 4.27248 4.33870 Alpha virt. eigenvalues -- 4.36053 4.39957 4.55054 4.56233 4.76785 Alpha virt. eigenvalues -- 4.81342 4.96194 5.00762 5.04359 5.06139 Alpha virt. eigenvalues -- 5.06230 5.08721 5.13754 5.26708 5.29134 Alpha virt. eigenvalues -- 5.34416 5.44081 5.49336 5.56368 5.73583 Alpha virt. eigenvalues -- 5.90142 6.12523 6.14801 6.76546 6.83100 Alpha virt. eigenvalues -- 6.89349 6.90145 6.91838 6.98266 7.04980 Alpha virt. eigenvalues -- 7.06913 7.12101 7.22783 7.24669 7.28418 Alpha virt. eigenvalues -- 7.30870 7.54596 7.56951 23.71797 23.96719 Alpha virt. eigenvalues -- 23.97703 24.01896 24.03671 24.07444 24.09154 Alpha virt. eigenvalues -- 24.11031 24.15699 24.20875 35.70491 50.00468 Alpha virt. eigenvalues -- 50.04041 50.04163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.742434 -0.156067 -0.056819 -0.275454 -0.071633 0.012771 2 C -0.156067 4.963205 0.373559 0.019446 -0.052816 0.024505 3 N -0.056819 0.373559 6.733526 -0.118524 -0.081042 0.102866 4 C -0.275454 0.019446 -0.118524 8.491362 1.030368 -0.605208 5 C -0.071633 -0.052816 -0.081042 1.030368 8.508316 0.098262 6 C 0.012771 0.024505 0.102866 -0.605208 0.098262 8.575311 7 C 0.008020 0.014461 0.034578 -1.482725 -1.056377 0.008331 8 C 0.017347 -0.044217 -0.028245 -0.808733 0.383877 -2.583261 9 C 0.150084 -0.065059 0.050230 -0.268351 -2.309193 -0.349748 10 H 0.000366 0.007278 -0.002505 -0.094805 -0.023620 0.006455 11 H 0.000231 0.001892 -0.000364 0.012750 0.010971 0.013130 12 O -0.000008 0.000296 0.001359 -0.016641 -0.065684 0.207864 13 C -0.000071 -0.000013 0.001669 0.005188 -0.060832 -0.010662 14 C 0.000027 0.000083 0.000018 0.001711 -0.009246 -0.130242 15 H -0.000000 -0.000000 0.000000 0.000006 -0.000170 -0.000252 16 H -0.000000 -0.000002 0.000000 -0.000166 0.001060 0.006606 17 H -0.000000 -0.000002 0.000000 -0.000166 0.001060 0.006606 18 O 0.000011 0.000084 0.000058 0.015727 0.085588 0.152919 19 H 0.000125 0.000298 -0.000638 0.033015 -0.041450 0.455204 20 H -0.002838 0.006014 -0.004804 -0.012387 0.361171 -0.043517 21 H 0.041719 -0.054223 0.366123 -0.126145 0.040854 0.003615 22 O 0.033162 0.412443 0.010799 -0.479837 -0.076428 0.004529 23 H 0.449014 -0.063834 0.000749 -0.002142 0.001512 -0.000013 24 H 0.380872 -0.021608 0.006517 0.004560 -0.007515 -0.002019 25 H 0.380872 -0.021608 0.006517 0.004560 -0.007515 -0.002019 7 8 9 10 11 12 1 C 0.008020 0.017347 0.150084 0.000366 0.000231 -0.000008 2 C 0.014461 -0.044217 -0.065059 0.007278 0.001892 0.000296 3 N 0.034578 -0.028245 0.050230 -0.002505 -0.000364 0.001359 4 C -1.482725 -0.808733 -0.268351 -0.094805 0.012750 -0.016641 5 C -1.056377 0.383877 -2.309193 -0.023620 0.010971 -0.065684 6 C 0.008331 -2.583261 -0.349748 0.006455 0.013130 0.207864 7 C 8.091147 0.708203 -0.352650 0.024190 -0.052176 0.162803 8 C 0.708203 8.758439 0.084178 -0.026420 0.438316 -0.475460 9 C -0.352650 0.084178 8.093611 0.461602 -0.080013 0.017828 10 H 0.024190 -0.026420 0.461602 0.507332 -0.005095 -0.000664 11 H -0.052176 0.438316 -0.080013 -0.005095 0.562937 0.004466 12 O 0.162803 -0.475460 0.017828 -0.000664 0.004466 8.532371 13 C -0.038817 -0.057276 0.030782 0.000336 0.002220 0.295581 14 C -0.079247 0.115734 0.033937 0.000170 -0.004039 -0.129649 15 H -0.003148 0.000006 0.000108 0.000000 0.000003 0.008164 16 H -0.000112 -0.006358 -0.002497 0.000000 -0.000004 -0.000348 17 H -0.000112 -0.006358 -0.002497 0.000000 -0.000004 -0.000348 18 O -0.293594 -0.029240 -0.003112 -0.000017 -0.000002 -0.040811 19 H -0.093588 -0.024652 0.016526 0.000092 -0.000324 -0.007960 20 H -0.007453 -0.011070 0.037154 -0.000431 0.000102 -0.000640 21 H 0.001495 0.006760 0.012423 -0.000332 0.000035 -0.000016 22 O 0.017267 0.069500 0.331507 -0.008110 0.000002 0.000027 23 H -0.000007 0.000010 -0.001710 0.000038 0.000000 0.000000 24 H -0.000125 0.000781 0.006291 0.000011 -0.000000 0.000000 25 H -0.000125 0.000781 0.006291 0.000011 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000071 0.000027 -0.000000 -0.000000 -0.000000 0.000011 2 C -0.000013 0.000083 -0.000000 -0.000002 -0.000002 0.000084 3 N 0.001669 0.000018 0.000000 0.000000 0.000000 0.000058 4 C 0.005188 0.001711 0.000006 -0.000166 -0.000166 0.015727 5 C -0.060832 -0.009246 -0.000170 0.001060 0.001060 0.085588 6 C -0.010662 -0.130242 -0.000252 0.006606 0.006606 0.152919 7 C -0.038817 -0.079247 -0.003148 -0.000112 -0.000112 -0.293594 8 C -0.057276 0.115734 0.000006 -0.006358 -0.006358 -0.029240 9 C 0.030782 0.033937 0.000108 -0.002497 -0.002497 -0.003112 10 H 0.000336 0.000170 0.000000 0.000000 0.000000 -0.000017 11 H 0.002220 -0.004039 0.000003 -0.000004 -0.000004 -0.000002 12 O 0.295581 -0.129649 0.008164 -0.000348 -0.000348 -0.040811 13 C 4.830224 -0.066212 -0.101942 0.007070 0.007070 0.406899 14 C -0.066212 5.592695 0.481702 0.365929 0.365929 0.030204 15 H -0.101942 0.481702 0.513749 -0.024629 -0.024629 0.001526 16 H 0.007070 0.365929 -0.024629 0.535066 -0.027083 0.000731 17 H 0.007070 0.365929 -0.024629 -0.027083 0.535066 0.000731 18 O 0.406899 0.030204 0.001526 0.000731 0.000731 8.116529 19 H 0.012978 0.000499 0.000039 0.000018 0.000018 -0.010665 20 H 0.001408 0.000017 0.000000 -0.000000 -0.000000 0.000079 21 H -0.000149 -0.000006 0.000000 -0.000000 -0.000000 0.000002 22 O 0.000033 0.000011 -0.000000 -0.000000 -0.000000 0.000003 23 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000125 -0.002838 0.041719 0.033162 0.449014 0.380872 2 C 0.000298 0.006014 -0.054223 0.412443 -0.063834 -0.021608 3 N -0.000638 -0.004804 0.366123 0.010799 0.000749 0.006517 4 C 0.033015 -0.012387 -0.126145 -0.479837 -0.002142 0.004560 5 C -0.041450 0.361171 0.040854 -0.076428 0.001512 -0.007515 6 C 0.455204 -0.043517 0.003615 0.004529 -0.000013 -0.002019 7 C -0.093588 -0.007453 0.001495 0.017267 -0.000007 -0.000125 8 C -0.024652 -0.011070 0.006760 0.069500 0.000010 0.000781 9 C 0.016526 0.037154 0.012423 0.331507 -0.001710 0.006291 10 H 0.000092 -0.000431 -0.000332 -0.008110 0.000038 0.000011 11 H -0.000324 0.000102 0.000035 0.000002 0.000000 -0.000000 12 O -0.007960 -0.000640 -0.000016 0.000027 0.000000 0.000000 13 C 0.012978 0.001408 -0.000149 0.000033 -0.000000 -0.000001 14 C 0.000499 0.000017 -0.000006 0.000011 -0.000000 -0.000000 15 H 0.000039 0.000000 0.000000 -0.000000 0.000000 0.000000 16 H 0.000018 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000018 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 O -0.010665 0.000079 0.000002 0.000003 -0.000000 -0.000000 19 H 0.519156 -0.006350 -0.000077 -0.000010 0.000000 -0.000000 20 H -0.006350 0.599412 0.012882 0.000081 0.000001 0.000015 21 H -0.000077 0.012882 0.459140 0.007213 -0.000370 -0.000058 22 O -0.000010 0.000081 0.007213 8.153729 0.004488 0.000579 23 H 0.000000 0.000001 -0.000370 0.004488 0.501529 -0.021914 24 H -0.000000 0.000015 -0.000058 0.000579 -0.021914 0.549828 25 H -0.000000 0.000015 -0.000058 0.000579 -0.021914 -0.034275 25 1 C 0.380872 2 C -0.021608 3 N 0.006517 4 C 0.004560 5 C -0.007515 6 C -0.002019 7 C -0.000125 8 C 0.000781 9 C 0.006291 10 H 0.000011 11 H -0.000000 12 O 0.000000 13 C -0.000001 14 C -0.000000 15 H 0.000000 16 H -0.000000 17 H -0.000000 18 O -0.000000 19 H -0.000000 20 H 0.000015 21 H -0.000058 22 O 0.000579 23 H -0.021914 24 H -0.034275 25 H 0.549828 Mulliken charges: 1 1 C -0.654165 2 C 0.655884 3 N -0.395629 4 C 0.672593 5 C -0.659519 6 C 0.047969 7 C 0.389763 8 C -0.482641 9 C 0.102277 10 H 0.154118 11 H 0.094963 12 O -0.492530 13 C 0.734517 14 C -0.570025 15 H 0.149468 16 H 0.144720 17 H 0.144720 18 O -0.433653 19 H 0.147747 20 H 0.071140 21 H 0.229171 22 O -0.481569 23 H 0.154562 24 H 0.138059 25 H 0.138059 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.223485 2 C 0.655884 3 N -0.166458 4 C 0.672593 5 C -0.588379 6 C 0.195716 7 C 0.389763 8 C -0.387678 9 C 0.256395 12 O -0.492530 13 C 0.734517 14 C -0.131117 18 O -0.433653 22 O -0.481569 APT charges: 1 1 C -0.086796 2 C 1.207733 3 N -0.929569 4 C 0.463495 5 C -0.105747 6 C -0.097770 7 C 0.507945 8 C -0.051256 9 C -0.123335 10 H 0.116379 11 H 0.057417 12 O -1.111183 13 C 1.352126 14 C -0.087411 15 H 0.016879 16 H 0.021570 17 H 0.021570 18 O -0.741386 19 H 0.119204 20 H 0.025187 21 H 0.165416 22 O -0.766085 23 H 0.025893 24 H -0.000138 25 H -0.000138 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061179 2 C 1.207733 3 N -0.764153 4 C 0.463495 5 C -0.080560 6 C 0.021434 7 C 0.507945 8 C 0.006161 9 C -0.006956 12 O -1.111183 13 C 1.352126 14 C -0.027392 18 O -0.741386 22 O -0.766085 Electronic spatial extent (au): = 4323.2563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2892 Y= 1.6621 Z= 0.0000 Tot= 1.6871 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2198 YY= -66.2523 ZZ= -83.7365 XY= -20.9163 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1502 YY= 12.8172 ZZ= -4.6670 XY= -20.9163 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.7839 YYY= 10.2229 ZZZ= 0.0000 XYY= -5.4345 XXY= 1.3091 XXZ= 0.0000 XZZ= 4.2679 YZZ= -2.7401 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4524.5218 YYYY= -1024.9211 ZZZZ= -102.1276 XXXY= 341.9586 XXXZ= -0.0000 YYYX= 654.1452 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -759.4246 XXZZ= -752.1859 YYZZ= -200.4553 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 233.4538 N-N= 8.304276526236D+02 E-N=-3.221721095737D+03 KE= 6.657455424792D+02 Symmetry A' KE= 6.396952883695D+02 Symmetry A" KE= 2.605025410967D+01 Exact polarizability: 209.019 -27.773 144.950 0.000 -0.000 81.059 Approx polarizability: 270.261 -3.686 237.411 -0.000 0.000 127.710 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 --- -73.4091 -32.5380 -4.5411 -1.1024 -0.0003 0.0004 Low frequencies --- 0.0011 0.4080 35.4506 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 57.0457069 7.9428948 261.5524755 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 -- -73.4090 -32.5347 35.4447 Red. masses -- 1.0736 6.8217 5.1433 Frc consts -- 0.0034 0.0043 0.0038 IR Inten -- 0.0462 3.9217 1.1335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.00 -0.00 0.03 0.00 0.00 0.10 2 6 -0.00 0.00 0.01 -0.00 -0.00 0.05 -0.00 0.00 0.10 3 7 -0.00 -0.00 0.05 -0.00 0.00 -0.01 -0.00 -0.00 -0.16 4 6 -0.00 -0.00 0.02 -0.00 0.00 -0.04 -0.00 -0.00 -0.14 5 6 -0.00 -0.00 0.02 -0.00 0.00 -0.22 -0.00 -0.00 0.00 6 6 -0.00 -0.00 0.01 0.00 0.00 -0.27 0.00 0.00 0.03 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.11 0.00 0.00 -0.08 8 6 0.00 -0.00 -0.01 0.00 0.00 0.07 0.00 -0.00 -0.24 9 6 -0.00 -0.00 0.00 0.00 0.00 0.11 -0.00 -0.00 -0.28 10 1 -0.00 -0.00 0.00 0.00 -0.00 0.24 0.00 -0.00 -0.38 11 1 0.00 -0.00 -0.02 0.00 0.00 0.17 0.00 -0.00 -0.33 12 8 0.00 0.00 -0.01 0.00 0.00 -0.21 -0.00 0.00 -0.02 13 6 0.00 0.00 -0.00 0.00 -0.00 0.09 0.00 0.00 0.06 14 6 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.00 -0.00 0.19 15 1 0.00 0.00 -0.01 -0.00 -0.00 0.06 -0.00 -0.00 0.19 16 1 0.00 0.00 -0.00 -0.07 -0.18 -0.23 -0.02 0.09 0.25 17 1 -0.00 -0.00 -0.00 0.07 0.18 -0.23 0.02 -0.09 0.25 18 8 -0.00 0.00 0.00 0.00 -0.00 0.45 0.00 0.00 0.04 19 1 -0.00 0.00 0.00 -0.00 0.00 -0.40 0.00 0.00 0.15 20 1 -0.00 -0.00 0.03 -0.00 0.00 -0.34 -0.00 -0.00 0.10 21 1 0.00 -0.00 0.09 -0.00 0.00 -0.07 0.00 -0.00 -0.24 22 8 -0.00 0.00 -0.03 0.00 -0.00 0.10 -0.00 0.00 0.30 23 1 0.00 0.00 0.50 -0.00 -0.00 0.08 0.00 0.00 0.29 24 1 0.34 0.37 -0.35 0.03 0.04 -0.00 0.13 0.11 0.00 25 1 -0.34 -0.37 -0.35 -0.03 -0.04 -0.00 -0.13 -0.11 0.00 4 5 6 A" A" A" Frequencies -- 49.2810 70.3718 92.9653 Red. masses -- 2.9482 1.3293 2.6644 Frc consts -- 0.0042 0.0039 0.0136 IR Inten -- 10.9057 0.9318 0.0049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.21 -0.00 -0.00 0.10 -0.00 -0.00 -0.15 2 6 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.03 3 7 0.00 0.00 0.08 -0.00 0.00 -0.03 -0.00 0.00 0.16 4 6 0.00 -0.00 -0.01 0.00 0.00 -0.04 -0.00 0.00 0.10 5 6 0.00 -0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.06 6 6 0.00 -0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.04 7 6 -0.00 -0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.10 8 6 -0.00 -0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.06 9 6 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.00 0.00 0.04 10 1 -0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 11 1 -0.00 -0.00 0.01 -0.00 0.00 0.04 0.00 0.00 -0.10 12 8 -0.00 -0.00 -0.05 -0.00 0.00 0.07 -0.00 0.00 -0.14 13 6 -0.00 0.00 0.02 0.00 -0.00 0.02 0.00 -0.00 -0.02 14 6 0.00 0.00 0.21 -0.00 -0.00 0.01 -0.00 -0.00 0.17 15 1 0.00 0.00 -0.01 -0.00 -0.00 0.51 -0.00 -0.00 0.59 16 1 0.13 0.26 0.43 -0.36 -0.32 -0.30 -0.34 -0.13 -0.01 17 1 -0.13 -0.26 0.43 0.36 0.32 -0.30 0.34 0.13 -0.01 18 8 -0.00 0.00 -0.04 0.00 -0.00 -0.04 0.00 -0.00 -0.06 19 1 0.00 -0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 -0.07 20 1 0.00 -0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 0.10 21 1 0.00 0.00 0.21 -0.00 0.00 0.01 -0.00 0.00 0.10 22 8 0.00 0.00 -0.18 0.00 -0.00 -0.05 0.00 -0.00 0.05 23 1 -0.00 0.00 0.26 -0.00 -0.00 0.18 -0.00 -0.00 -0.35 24 1 0.08 -0.07 0.25 0.08 -0.00 0.09 -0.17 -0.01 -0.12 25 1 -0.08 0.07 0.25 -0.08 0.00 0.09 0.17 0.01 -0.12 7 8 9 A' A' A" Frequencies -- 112.9278 183.6759 191.3975 Red. masses -- 4.6739 6.6108 5.9197 Frc consts -- 0.0351 0.1314 0.1278 IR Inten -- 8.0479 0.3269 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.21 -0.00 0.03 0.14 -0.00 0.00 -0.00 -0.10 2 6 -0.01 0.08 0.00 -0.15 -0.01 0.00 0.00 0.00 0.10 3 7 0.02 -0.07 0.00 -0.10 -0.13 0.00 0.00 0.00 0.34 4 6 -0.02 -0.13 0.00 -0.07 -0.09 -0.00 0.00 0.00 -0.02 5 6 -0.03 -0.13 0.00 -0.10 -0.00 -0.00 0.00 0.00 -0.19 6 6 -0.03 -0.12 -0.00 -0.03 0.10 -0.00 0.00 -0.00 -0.17 7 6 -0.01 -0.12 -0.00 0.07 0.10 -0.00 -0.00 -0.00 -0.03 8 6 -0.01 -0.13 0.00 0.11 0.01 -0.00 -0.00 -0.00 -0.18 9 6 -0.02 -0.13 0.00 0.04 -0.09 -0.00 -0.00 0.00 -0.18 10 1 -0.03 -0.13 0.00 0.08 -0.17 -0.00 -0.00 0.00 -0.18 11 1 -0.01 -0.13 0.00 0.21 0.01 -0.00 -0.00 -0.00 -0.20 12 8 0.04 -0.06 -0.00 0.10 0.15 0.00 -0.00 -0.00 0.32 13 6 0.00 0.08 0.00 0.15 0.00 0.00 -0.00 0.00 0.10 14 6 0.16 0.19 0.00 -0.06 -0.16 -0.00 0.00 0.00 -0.09 15 1 0.12 0.33 0.00 -0.00 -0.37 -0.00 -0.00 0.00 -0.28 16 1 0.24 0.16 0.00 -0.19 -0.12 -0.00 0.17 -0.04 -0.09 17 1 0.24 0.16 -0.00 -0.19 -0.12 0.00 -0.17 0.04 -0.09 18 8 -0.11 0.12 0.00 0.31 -0.05 -0.00 -0.00 0.00 0.02 19 1 -0.04 -0.11 -0.00 -0.06 0.17 -0.00 0.00 -0.00 -0.18 20 1 -0.03 -0.13 0.00 -0.20 -0.00 -0.00 0.00 0.00 -0.22 21 1 0.11 -0.08 -0.00 -0.08 -0.14 0.00 0.00 0.00 0.35 22 8 -0.14 0.12 0.00 -0.30 0.04 -0.00 0.00 -0.00 0.02 23 1 0.08 0.35 -0.00 -0.04 0.32 -0.00 0.00 -0.00 -0.31 24 1 0.23 0.19 -0.00 0.13 0.12 -0.00 -0.19 0.02 -0.09 25 1 0.23 0.19 0.00 0.13 0.12 0.00 0.19 -0.02 -0.09 10 11 12 A' A' A" Frequencies -- 265.8907 310.4804 382.5579 Red. masses -- 3.9208 6.1309 6.0599 Frc consts -- 0.1633 0.3482 0.5225 IR Inten -- 0.0997 5.7253 0.5270 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.02 0.00 -0.13 -0.01 0.00 0.00 0.00 -0.03 2 6 0.11 -0.09 -0.00 0.07 0.16 0.00 0.00 -0.00 0.10 3 7 0.08 -0.10 -0.00 0.05 0.12 0.00 -0.00 0.00 0.18 4 6 0.04 -0.07 0.00 -0.09 -0.10 -0.00 -0.00 -0.00 -0.27 5 6 -0.01 0.00 0.00 -0.09 -0.14 -0.00 -0.00 0.00 -0.21 6 6 -0.01 0.05 0.00 -0.11 -0.13 -0.00 -0.00 0.00 0.22 7 6 -0.04 0.06 0.00 -0.09 -0.11 0.00 -0.00 0.00 0.29 8 6 0.01 -0.01 0.00 -0.09 -0.15 0.00 -0.00 0.00 0.22 9 6 0.01 -0.07 0.00 -0.11 -0.13 -0.00 -0.00 -0.00 -0.22 10 1 0.00 -0.05 0.00 -0.10 -0.13 -0.00 -0.00 -0.00 -0.29 11 1 0.09 -0.01 0.00 -0.10 -0.15 0.00 0.00 0.00 0.28 12 8 -0.07 0.10 -0.00 0.06 0.12 0.00 -0.00 0.00 -0.20 13 6 -0.10 0.09 -0.00 0.09 0.14 -0.00 0.00 -0.00 -0.10 14 6 -0.26 -0.01 0.00 -0.12 -0.00 -0.00 0.00 0.00 0.03 15 1 -0.20 -0.20 0.00 -0.05 -0.24 -0.00 0.00 0.00 0.14 16 1 -0.37 0.03 -0.00 -0.27 0.04 -0.00 -0.11 0.08 0.06 17 1 -0.37 0.03 0.00 -0.27 0.04 0.00 0.11 -0.08 0.06 18 8 -0.08 0.08 -0.00 0.23 0.09 0.00 0.00 -0.00 0.01 19 1 -0.01 0.05 0.00 -0.10 -0.15 0.00 -0.00 0.00 0.26 20 1 -0.09 0.01 -0.00 -0.08 -0.14 -0.00 -0.00 0.00 -0.32 21 1 0.07 -0.10 -0.00 0.20 0.09 0.00 -0.00 -0.00 0.32 22 8 0.07 -0.08 -0.00 0.24 0.10 -0.00 0.00 -0.00 -0.01 23 1 0.19 0.20 0.00 -0.04 -0.25 -0.00 0.00 0.00 -0.15 24 1 0.37 -0.00 -0.00 -0.28 0.02 0.00 -0.13 0.07 -0.06 25 1 0.37 -0.00 0.00 -0.28 0.02 -0.00 0.13 -0.07 -0.06 13 14 15 A' A' A" Frequencies -- 389.7502 394.5330 423.0032 Red. masses -- 4.1153 4.4746 3.1110 Frc consts -- 0.3683 0.4104 0.3280 IR Inten -- 11.8596 1.9066 0.2856 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 0.00 0.03 0.05 0.00 0.00 -0.00 0.00 2 6 0.01 -0.11 -0.00 0.04 0.06 -0.00 -0.00 -0.00 -0.01 3 7 -0.05 0.02 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 4 6 -0.05 0.10 0.00 -0.14 -0.13 0.00 0.00 0.00 -0.01 5 6 -0.04 0.06 0.00 -0.21 -0.02 0.00 0.00 0.00 -0.22 6 6 -0.11 -0.05 -0.00 -0.10 0.18 -0.00 -0.00 -0.00 0.22 7 6 -0.14 -0.04 -0.00 0.03 0.16 -0.00 -0.00 -0.00 -0.01 8 6 -0.19 0.01 0.00 0.09 0.07 -0.00 -0.00 -0.00 -0.21 9 6 -0.14 0.11 -0.00 -0.03 -0.14 0.00 -0.00 0.00 0.22 10 1 -0.18 0.19 -0.00 0.05 -0.28 0.00 -0.00 0.00 0.45 11 1 -0.30 0.01 0.00 0.26 0.07 -0.00 -0.00 -0.00 -0.43 12 8 -0.03 0.04 0.00 -0.04 0.00 0.00 -0.00 0.00 0.00 13 6 0.04 -0.01 0.00 -0.03 -0.13 0.00 -0.00 0.00 -0.01 14 6 0.14 0.04 -0.00 0.14 -0.03 -0.00 0.00 0.00 0.00 15 1 0.09 0.22 -0.00 0.07 0.21 -0.00 0.00 0.00 0.01 16 1 0.25 0.01 0.00 0.30 -0.07 0.01 -0.01 0.01 0.01 17 1 0.25 0.01 -0.00 0.30 -0.07 -0.01 0.01 -0.01 0.01 18 8 0.20 -0.07 0.00 -0.06 -0.12 -0.00 0.00 -0.00 0.00 19 1 -0.06 -0.13 -0.00 -0.18 0.33 0.00 0.00 -0.00 0.47 20 1 0.02 0.06 0.00 -0.39 -0.02 -0.00 0.00 0.00 -0.45 21 1 -0.14 0.03 -0.00 0.12 -0.00 -0.00 -0.00 0.00 0.06 22 8 0.05 -0.12 0.00 0.21 0.01 -0.00 -0.00 -0.00 0.00 23 1 0.09 0.29 -0.00 0.02 0.08 0.00 0.00 0.00 0.01 24 1 0.37 -0.02 -0.00 0.05 0.05 -0.00 0.01 -0.01 0.01 25 1 0.37 -0.02 0.00 0.05 0.05 0.00 -0.01 0.01 0.01 16 17 18 A" A' A" Frequencies -- 513.6957 520.7443 525.7142 Red. masses -- 1.3645 4.2187 2.1982 Frc consts -- 0.2121 0.6740 0.3580 IR Inten -- 31.7073 0.5229 43.2475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.01 0.13 -0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.07 -0.12 -0.04 0.00 -0.00 -0.00 -0.09 3 7 0.00 -0.00 -0.13 -0.15 0.08 -0.00 -0.00 0.00 0.01 4 6 0.00 -0.00 0.08 -0.12 0.09 -0.00 -0.00 0.00 0.21 5 6 -0.00 0.00 0.00 -0.06 -0.02 0.00 -0.00 -0.00 -0.04 6 6 -0.00 0.00 -0.02 -0.05 -0.06 0.00 -0.00 -0.00 -0.04 7 6 -0.00 0.00 0.04 0.12 -0.09 -0.00 0.00 -0.00 0.22 8 6 0.00 -0.00 -0.01 0.06 0.03 0.00 0.00 0.00 -0.05 9 6 0.00 -0.00 -0.01 0.05 0.07 0.00 -0.00 0.00 -0.04 10 1 0.00 -0.00 -0.11 0.10 -0.02 0.00 0.00 -0.00 -0.38 11 1 0.00 -0.00 -0.10 -0.08 0.03 0.00 -0.00 0.00 -0.44 12 8 -0.00 0.00 -0.01 0.15 -0.10 0.00 0.00 -0.00 -0.03 13 6 -0.00 -0.00 -0.00 0.13 0.03 0.00 0.00 0.00 -0.04 14 6 0.00 0.00 0.00 -0.01 -0.12 0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 0.09 -0.46 -0.00 0.00 -0.00 0.05 16 1 -0.00 0.00 0.00 -0.23 -0.06 -0.01 -0.05 0.04 0.02 17 1 0.00 -0.00 0.00 -0.23 -0.06 0.01 0.05 -0.04 0.02 18 8 0.00 -0.00 0.00 -0.13 0.12 -0.00 -0.00 0.00 0.01 19 1 -0.00 0.00 -0.14 -0.11 0.04 0.00 -0.00 0.00 -0.37 20 1 -0.00 0.00 -0.17 0.05 -0.03 0.00 0.00 -0.00 -0.41 21 1 0.00 -0.00 0.93 -0.19 0.09 0.00 -0.00 0.00 -0.43 22 8 -0.00 0.00 -0.00 0.14 -0.12 -0.00 0.00 -0.00 0.02 23 1 0.00 -0.00 -0.08 -0.13 0.47 -0.00 -0.00 0.00 0.10 24 1 -0.10 0.07 -0.05 0.22 0.09 -0.01 0.11 -0.09 0.05 25 1 0.10 -0.07 -0.05 0.22 0.09 0.01 -0.11 0.09 0.05 19 20 21 A" A" A' Frequencies -- 595.4855 610.8711 611.2319 Red. masses -- 2.7759 2.1611 4.3190 Frc consts -- 0.5800 0.4752 0.9507 IR Inten -- 1.5917 3.8246 18.7975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.15 0.21 0.00 2 6 -0.00 -0.00 -0.02 0.00 0.00 0.28 -0.15 -0.02 0.00 3 7 -0.00 -0.00 0.01 0.00 0.00 -0.07 -0.09 -0.03 -0.00 4 6 -0.00 -0.00 0.01 -0.00 0.00 0.02 0.03 -0.01 0.00 5 6 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.09 -0.03 0.00 6 6 0.00 -0.00 0.03 -0.00 0.00 -0.01 0.11 -0.03 -0.00 7 6 0.00 0.00 0.02 -0.00 0.00 0.03 0.01 -0.01 0.00 8 6 0.00 0.00 0.01 -0.00 0.00 -0.02 0.07 -0.04 -0.00 9 6 -0.00 -0.00 -0.01 -0.00 0.00 0.03 0.10 -0.03 0.00 10 1 -0.00 -0.00 -0.05 -0.00 0.00 -0.06 0.12 -0.06 -0.00 11 1 0.00 0.00 -0.04 -0.00 0.00 -0.14 0.12 -0.04 -0.00 12 8 -0.00 0.00 -0.12 0.00 0.00 -0.01 -0.10 -0.00 0.00 13 6 -0.00 -0.00 0.34 0.00 0.00 0.01 -0.14 -0.01 -0.00 14 6 -0.00 0.00 0.02 0.00 -0.00 0.00 -0.11 0.19 -0.00 15 1 -0.00 0.00 -0.33 0.00 -0.00 -0.01 -0.19 0.44 0.00 16 1 0.37 -0.43 -0.20 0.01 -0.02 -0.01 0.04 0.14 0.01 17 1 -0.37 0.43 -0.20 -0.01 0.02 -0.01 0.04 0.14 -0.01 18 8 0.00 -0.00 -0.12 -0.00 0.00 -0.00 0.13 -0.10 0.00 19 1 0.00 -0.00 -0.05 -0.00 0.00 -0.06 0.15 -0.09 -0.00 20 1 0.00 -0.00 -0.10 -0.00 0.00 -0.02 0.13 -0.03 -0.00 21 1 -0.00 -0.00 0.00 0.00 0.00 -0.60 -0.09 -0.03 -0.00 22 8 0.00 -0.00 0.01 -0.00 0.00 -0.11 0.14 -0.11 -0.00 23 1 -0.00 0.00 0.02 0.00 -0.00 -0.26 -0.25 0.48 -0.00 24 1 0.02 -0.02 0.01 -0.31 0.33 -0.16 0.01 0.18 -0.01 25 1 -0.02 0.02 0.01 0.31 -0.33 -0.16 0.01 0.18 0.01 22 23 24 A' A' A" Frequencies -- 643.7148 699.5127 720.4017 Red. masses -- 6.8941 5.4810 3.6936 Frc consts -- 1.6831 1.5802 1.1294 IR Inten -- 0.5702 1.8425 0.1058 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 -0.00 -0.15 0.17 -0.00 0.00 -0.00 0.01 2 6 -0.00 -0.02 0.00 -0.05 -0.02 0.00 0.00 0.00 0.01 3 7 -0.01 0.07 -0.00 0.03 -0.13 -0.00 0.00 -0.00 -0.02 4 6 -0.12 -0.07 -0.00 0.12 -0.07 -0.00 0.00 0.00 0.28 5 6 0.08 -0.35 0.00 0.16 0.02 0.00 0.00 0.00 -0.14 6 6 0.31 0.01 -0.00 0.16 0.05 0.00 0.00 0.00 0.16 7 6 0.13 0.07 -0.00 -0.12 0.08 -0.00 -0.00 -0.00 -0.28 8 6 -0.09 0.36 -0.00 -0.16 -0.03 -0.00 -0.00 -0.00 0.14 9 6 -0.31 -0.00 0.00 -0.17 -0.06 0.00 -0.00 0.00 -0.16 10 1 -0.21 -0.18 0.00 -0.26 0.11 0.00 -0.00 -0.00 -0.35 11 1 -0.01 0.36 0.00 -0.05 -0.03 0.00 -0.00 -0.00 0.50 12 8 -0.00 -0.09 0.00 -0.00 0.19 0.00 -0.00 0.00 0.02 13 6 0.01 0.03 -0.00 0.07 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.05 0.07 -0.00 0.17 -0.22 -0.00 0.00 -0.00 -0.00 15 1 -0.03 0.00 0.00 0.19 -0.29 0.00 0.00 -0.00 0.00 16 1 -0.10 0.08 -0.00 0.15 -0.21 0.00 0.00 0.01 0.00 17 1 -0.10 0.08 0.00 0.15 -0.21 -0.00 -0.00 -0.01 0.00 18 8 0.06 0.02 0.00 -0.12 0.08 0.00 -0.00 0.00 0.01 19 1 0.19 0.21 0.00 0.25 -0.11 0.00 0.00 0.00 0.35 20 1 0.00 -0.35 0.00 0.06 0.02 -0.00 -0.00 0.00 -0.48 21 1 -0.01 0.07 0.00 0.05 -0.14 0.00 -0.00 0.00 -0.17 22 8 -0.04 -0.02 0.00 0.08 -0.07 -0.00 -0.00 0.00 -0.01 23 1 0.03 0.00 -0.00 -0.18 0.24 -0.00 -0.00 -0.00 -0.01 24 1 0.09 -0.06 -0.00 -0.13 0.17 -0.00 -0.01 0.02 -0.01 25 1 0.09 -0.06 0.00 -0.13 0.17 0.00 0.01 -0.02 -0.01 25 26 27 A' A" A' Frequencies -- 777.8832 823.3675 854.8103 Red. masses -- 5.4693 1.3234 4.7138 Frc consts -- 1.9499 0.5286 2.0294 IR Inten -- 5.1388 12.2062 1.2598 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.11 0.00 -0.00 0.00 -0.00 0.03 -0.11 -0.00 2 6 -0.05 -0.01 -0.00 0.00 -0.00 -0.00 -0.07 0.00 -0.00 3 7 -0.07 0.24 0.00 0.00 -0.00 -0.01 -0.06 0.26 0.00 4 6 -0.07 0.06 -0.00 0.00 -0.00 0.06 0.01 -0.00 -0.00 5 6 0.05 -0.20 0.00 -0.00 -0.00 -0.13 0.07 0.15 0.00 6 6 0.04 -0.14 -0.00 -0.00 -0.00 -0.07 0.16 0.17 0.00 7 6 0.02 0.00 0.00 0.00 0.00 0.02 -0.06 0.05 -0.00 8 6 0.09 -0.07 0.00 -0.00 0.00 0.05 -0.01 -0.24 0.00 9 6 0.10 -0.01 -0.00 0.00 0.00 0.03 -0.10 -0.22 0.00 10 1 0.17 -0.14 -0.00 0.00 0.00 -0.28 -0.14 -0.17 -0.00 11 1 0.12 -0.07 -0.00 -0.00 0.00 -0.32 0.29 -0.25 -0.00 12 8 -0.01 0.36 0.00 -0.00 0.00 -0.01 -0.01 -0.13 0.00 13 6 -0.09 -0.05 -0.00 -0.00 0.00 0.00 0.03 0.02 0.00 14 6 0.03 -0.09 -0.00 0.00 -0.00 0.00 0.02 0.01 0.00 15 1 -0.06 0.23 0.00 0.00 -0.00 -0.00 0.07 -0.15 -0.00 16 1 0.26 -0.14 0.02 0.00 -0.01 -0.00 -0.10 0.04 -0.01 17 1 0.26 -0.14 -0.02 -0.00 0.01 -0.00 -0.10 0.04 0.01 18 8 -0.10 -0.06 0.00 -0.00 0.00 -0.00 0.03 0.03 0.00 19 1 0.05 -0.17 -0.00 -0.00 0.00 0.53 0.24 0.04 -0.00 20 1 0.23 -0.21 0.00 0.00 -0.00 0.72 -0.08 0.17 -0.00 21 1 -0.12 0.25 -0.00 0.00 -0.00 0.05 -0.11 0.27 0.00 22 8 -0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.01 0.00 23 1 -0.00 0.09 0.00 -0.00 0.00 0.01 -0.10 0.23 -0.00 24 1 0.23 -0.13 -0.01 0.01 -0.01 0.00 0.29 -0.14 -0.02 25 1 0.23 -0.13 0.01 -0.01 0.01 0.00 0.29 -0.14 0.02 28 29 30 A" A' A" Frequencies -- 858.4825 935.6532 958.2369 Red. masses -- 1.5693 7.0430 1.3254 Frc consts -- 0.6814 3.6328 0.7170 IR Inten -- 53.9591 22.8668 1.0617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.03 0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.00 3 7 -0.00 0.00 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.01 4 6 0.00 -0.00 0.10 0.01 0.00 0.00 -0.00 -0.00 -0.02 5 6 0.00 0.00 -0.05 0.01 0.12 -0.00 0.00 0.00 0.09 6 6 0.00 0.00 -0.03 0.00 0.04 0.00 0.00 -0.00 -0.13 7 6 -0.00 0.00 0.11 0.12 -0.04 0.00 0.00 -0.00 0.04 8 6 -0.00 -0.00 -0.12 -0.08 -0.06 -0.00 0.00 -0.00 -0.02 9 6 -0.00 -0.00 -0.09 -0.21 -0.05 -0.00 -0.00 0.00 0.03 10 1 -0.00 -0.00 0.61 -0.31 0.11 -0.00 -0.00 0.00 -0.18 11 1 0.00 -0.00 0.69 -0.18 -0.07 0.00 0.00 -0.00 0.15 12 8 -0.00 -0.00 -0.02 0.38 0.15 -0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.07 -0.21 0.00 0.00 -0.00 0.00 14 6 0.00 0.00 0.00 -0.17 0.22 -0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 -0.20 0.30 0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.23 0.25 0.00 -0.00 0.00 0.00 17 1 0.00 -0.00 0.00 -0.23 0.25 -0.00 0.00 -0.00 0.00 18 8 0.00 0.00 -0.00 -0.15 -0.22 -0.00 -0.00 -0.00 -0.00 19 1 0.00 0.00 0.14 0.02 0.01 -0.00 0.00 -0.00 0.80 20 1 -0.00 0.00 0.28 -0.04 0.13 0.00 0.00 0.00 -0.53 21 1 -0.00 0.00 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 22 8 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 23 1 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 24 1 -0.00 0.00 -0.00 -0.05 0.03 0.00 -0.00 0.00 -0.00 25 1 0.00 -0.00 -0.00 -0.05 0.03 -0.00 0.00 -0.00 -0.00 31 32 33 A' A" A' Frequencies -- 961.5705 980.7520 1007.6596 Red. masses -- 6.4053 1.3191 1.6608 Frc consts -- 3.4894 0.7476 0.9936 IR Inten -- 6.6119 0.6240 43.8696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.19 -0.00 -0.00 0.00 -0.00 -0.11 -0.12 0.00 2 6 0.16 -0.21 0.00 0.00 -0.00 0.00 -0.06 0.03 -0.00 3 7 0.31 0.28 0.00 0.00 0.00 -0.01 0.09 -0.02 0.00 4 6 0.09 0.00 -0.00 -0.00 0.00 0.02 0.05 -0.04 0.00 5 6 -0.07 -0.07 0.00 -0.00 -0.00 0.03 0.00 0.01 0.00 6 6 -0.14 -0.00 -0.00 -0.00 0.00 -0.03 -0.06 -0.02 -0.00 7 6 0.00 0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 8 6 0.03 0.03 -0.00 -0.00 -0.00 0.11 -0.00 0.07 0.00 9 6 -0.01 -0.03 0.00 0.00 0.00 -0.12 -0.00 0.01 -0.00 10 1 0.01 -0.07 -0.00 -0.00 0.00 0.74 -0.01 0.03 0.00 11 1 0.11 0.03 0.00 -0.00 -0.00 -0.61 -0.02 0.07 -0.00 12 8 -0.02 -0.03 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 13 6 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 14 6 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 15 1 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 16 1 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 17 1 -0.03 0.01 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 18 8 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 19 1 -0.24 0.16 0.00 -0.00 0.00 0.18 -0.07 -0.03 0.00 20 1 -0.13 -0.08 -0.00 -0.00 -0.00 -0.15 -0.00 0.01 -0.00 21 1 0.22 0.30 -0.00 0.00 0.00 -0.02 0.26 -0.05 0.00 22 8 -0.17 -0.23 -0.00 -0.00 -0.00 -0.00 0.01 0.05 0.00 23 1 -0.18 0.24 0.00 0.00 -0.00 0.00 -0.36 0.56 -0.00 24 1 -0.23 0.23 -0.01 0.01 -0.01 0.00 0.43 -0.14 -0.07 25 1 -0.23 0.23 0.01 -0.01 0.01 0.00 0.43 -0.14 0.07 34 35 36 A' A' A" Frequencies -- 1024.1621 1035.1070 1054.0798 Red. masses -- 1.9437 2.2166 1.7263 Frc consts -- 1.2012 1.3993 1.1301 IR Inten -- 63.3555 41.0571 2.8397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.16 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.19 3 7 0.01 0.00 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.02 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.02 0.10 -0.00 0.07 0.13 0.00 -0.00 -0.00 0.00 6 6 -0.03 -0.03 0.00 -0.09 -0.14 0.00 0.00 0.00 0.00 7 6 0.05 -0.04 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 8 6 0.02 0.05 0.00 0.07 0.15 0.00 -0.00 -0.00 -0.00 9 6 -0.08 -0.06 -0.00 -0.07 -0.13 -0.00 0.00 0.00 0.00 10 1 -0.04 -0.14 0.00 0.07 -0.39 0.00 -0.00 0.00 -0.02 11 1 0.09 0.05 -0.00 0.41 0.15 -0.00 -0.00 -0.00 0.01 12 8 0.07 -0.04 0.00 -0.05 0.02 0.00 0.00 -0.00 -0.00 13 6 -0.08 0.05 -0.00 0.03 -0.02 0.00 0.00 -0.00 -0.00 14 6 -0.11 -0.13 0.00 0.06 0.05 -0.00 -0.00 -0.00 0.00 15 1 -0.30 0.55 -0.00 0.15 -0.27 -0.00 -0.00 0.00 -0.00 16 1 0.44 -0.20 0.08 -0.20 0.08 -0.04 0.00 -0.00 -0.00 17 1 0.44 -0.20 -0.08 -0.20 0.08 0.04 -0.00 0.00 -0.00 18 8 0.03 0.08 0.00 -0.01 -0.03 -0.00 -0.00 0.00 0.00 19 1 0.00 -0.09 -0.00 0.06 -0.43 -0.00 -0.00 0.00 -0.00 20 1 0.10 0.10 0.00 0.37 0.12 0.00 -0.00 -0.00 -0.01 21 1 -0.00 0.01 0.00 -0.07 0.01 -0.00 0.00 -0.00 -0.03 22 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 23 1 0.00 -0.01 0.00 0.06 -0.09 0.00 -0.00 0.00 0.35 24 1 -0.01 0.01 0.00 -0.06 0.01 0.01 0.35 -0.51 0.16 25 1 -0.01 0.01 -0.00 -0.06 0.01 -0.01 -0.35 0.51 0.16 37 38 39 A" A' A' Frequencies -- 1065.5253 1141.7746 1185.8169 Red. masses -- 1.7571 1.2865 1.5973 Frc consts -- 1.1754 0.9882 1.3233 IR Inten -- 5.4426 15.1689 76.2975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 3 7 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 4 6 0.00 -0.00 -0.00 0.04 0.02 -0.00 -0.00 0.01 -0.00 5 6 0.00 -0.00 -0.00 0.04 -0.06 -0.00 0.03 0.06 0.00 6 6 -0.00 0.00 0.00 -0.07 0.00 0.00 -0.00 0.02 -0.00 7 6 -0.00 0.00 -0.00 0.03 0.02 -0.00 0.15 -0.08 -0.00 8 6 0.00 0.00 0.00 0.04 -0.05 0.00 -0.03 -0.02 -0.00 9 6 -0.00 0.00 0.00 -0.07 0.02 -0.00 -0.03 -0.06 0.00 10 1 -0.00 -0.00 -0.00 -0.32 0.45 0.00 0.09 -0.29 -0.00 11 1 0.00 0.00 -0.01 0.53 -0.06 -0.00 -0.55 -0.02 -0.00 12 8 0.00 -0.00 -0.02 -0.02 -0.01 0.00 -0.08 0.04 0.00 13 6 -0.00 0.00 0.19 0.01 0.00 -0.00 -0.01 0.02 0.00 14 6 -0.00 -0.00 -0.17 -0.00 -0.00 0.00 0.03 0.00 -0.00 15 1 0.00 -0.00 0.36 -0.00 0.01 -0.00 0.05 -0.08 0.00 16 1 -0.30 0.53 0.16 0.01 -0.00 0.00 -0.02 -0.01 -0.02 17 1 0.30 -0.53 0.16 0.01 -0.00 -0.00 -0.02 -0.01 0.02 18 8 0.00 0.00 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.00 19 1 -0.00 0.00 -0.01 -0.29 0.37 -0.00 -0.31 0.57 0.00 20 1 0.00 0.00 0.00 0.38 -0.07 0.00 0.34 0.05 -0.00 21 1 0.00 0.00 0.00 -0.07 -0.01 0.00 -0.02 -0.01 -0.00 22 8 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 23 1 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.02 0.03 -0.00 24 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 25 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 40 41 42 A' A' A' Frequencies -- 1218.8429 1229.8543 1239.5540 Red. masses -- 2.0140 4.1123 3.2819 Frc consts -- 1.7628 3.6647 2.9711 IR Inten -- 92.8582 755.1286 165.2545 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.02 -0.00 0.00 -0.12 -0.02 0.00 2 6 -0.06 0.01 -0.00 -0.03 0.02 -0.00 0.30 -0.09 0.00 3 7 0.03 -0.00 0.00 -0.07 0.04 0.00 -0.02 -0.10 -0.00 4 6 -0.04 0.00 -0.00 0.18 -0.04 0.00 -0.16 0.14 0.00 5 6 0.09 -0.06 -0.00 -0.02 -0.01 -0.00 -0.04 -0.01 -0.00 6 6 -0.05 0.07 0.00 -0.02 -0.06 0.00 0.07 -0.00 0.00 7 6 -0.18 0.09 -0.00 0.04 0.02 -0.00 -0.02 0.03 -0.00 8 6 -0.04 0.00 0.00 -0.06 0.05 -0.00 -0.00 -0.07 -0.00 9 6 0.06 0.01 -0.00 0.05 -0.07 0.00 -0.01 0.01 0.00 10 1 0.31 -0.43 -0.00 -0.04 0.09 0.00 0.11 -0.23 0.00 11 1 -0.13 0.01 -0.00 -0.09 0.06 -0.00 0.28 -0.08 0.00 12 8 0.07 -0.04 0.00 -0.17 0.01 -0.00 -0.04 -0.00 -0.00 13 6 0.08 -0.03 -0.00 0.39 -0.08 0.00 0.10 -0.02 0.00 14 6 -0.05 0.00 0.00 -0.12 -0.01 -0.00 -0.03 -0.00 -0.00 15 1 -0.10 0.17 -0.00 -0.28 0.54 0.00 -0.08 0.14 0.00 16 1 0.03 0.04 0.04 0.12 0.14 0.14 0.03 0.04 0.04 17 1 0.03 0.04 -0.04 0.12 0.14 -0.14 0.03 0.04 -0.04 18 8 -0.01 0.00 0.00 -0.05 0.02 -0.00 -0.01 0.01 -0.00 19 1 -0.13 0.20 -0.00 -0.08 0.03 -0.00 0.12 -0.08 -0.00 20 1 0.67 -0.09 0.00 -0.39 -0.00 0.00 0.25 -0.01 0.00 21 1 0.19 -0.03 0.00 -0.24 0.08 0.00 -0.43 -0.04 0.00 22 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.08 -0.00 23 1 0.06 -0.09 -0.00 0.04 -0.05 -0.00 -0.29 0.44 -0.00 24 1 -0.03 -0.02 0.02 -0.01 -0.02 0.02 0.10 0.11 -0.11 25 1 -0.03 -0.02 -0.02 -0.01 -0.02 -0.02 0.10 0.11 0.11 43 44 45 A' A' A' Frequencies -- 1276.3262 1329.8928 1335.0883 Red. masses -- 2.8091 6.2415 1.3903 Frc consts -- 2.6961 6.5039 1.4601 IR Inten -- 34.9670 124.5585 63.9532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 0.01 0.02 0.00 0.01 0.01 -0.00 2 6 0.09 -0.02 0.00 -0.15 0.03 0.00 -0.06 0.00 0.00 3 7 -0.11 0.02 0.00 0.14 -0.07 0.00 0.05 -0.03 -0.00 4 6 0.23 0.01 -0.00 0.02 0.32 0.00 0.03 0.11 0.00 5 6 -0.01 -0.07 0.00 -0.26 -0.02 0.00 0.01 -0.00 0.00 6 6 -0.06 -0.04 -0.00 0.09 -0.19 0.00 0.04 -0.03 -0.00 7 6 -0.05 0.12 0.00 0.18 0.31 -0.00 -0.04 -0.08 0.00 8 6 -0.08 0.06 0.00 -0.19 -0.08 -0.00 -0.05 -0.01 -0.00 9 6 0.05 -0.10 -0.00 0.05 -0.18 0.00 -0.03 0.04 -0.00 10 1 0.08 -0.14 -0.00 -0.11 0.10 -0.00 0.25 -0.46 0.00 11 1 -0.23 0.07 0.00 -0.02 -0.10 -0.00 0.52 -0.02 -0.00 12 8 0.11 -0.04 -0.00 -0.00 -0.04 0.00 0.01 0.02 -0.00 13 6 -0.12 0.02 -0.00 -0.02 -0.00 0.00 -0.00 0.01 0.00 14 6 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 0.06 -0.13 -0.00 0.01 -0.03 0.00 0.01 -0.01 -0.00 16 1 -0.01 -0.06 -0.05 0.02 -0.02 -0.01 0.00 -0.00 -0.00 17 1 -0.01 -0.06 0.05 0.02 -0.02 0.01 0.00 -0.00 0.00 18 8 0.02 -0.01 0.00 0.01 0.02 -0.00 -0.00 -0.01 0.00 19 1 -0.19 0.17 0.00 0.11 -0.23 -0.00 -0.19 0.37 0.00 20 1 -0.12 -0.09 -0.00 0.39 -0.04 -0.00 -0.49 0.02 -0.00 21 1 -0.78 0.13 -0.00 0.42 -0.12 -0.00 -0.02 -0.02 -0.00 22 8 0.01 0.06 -0.00 0.01 -0.02 -0.00 0.01 0.01 -0.00 23 1 -0.06 0.11 0.00 0.09 -0.20 -0.00 0.03 -0.06 0.00 24 1 0.02 0.02 -0.02 0.05 -0.10 0.07 0.01 -0.04 0.03 25 1 0.02 0.02 0.02 0.05 -0.10 -0.07 0.01 -0.04 -0.03 46 47 48 A' A' A' Frequencies -- 1393.8478 1400.9242 1438.1560 Red. masses -- 1.2861 1.3045 2.8264 Frc consts -- 1.4722 1.5084 3.4443 IR Inten -- 28.0569 63.2073 53.7116 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.11 -0.00 0.00 -0.00 0.00 -0.03 0.01 0.00 2 6 -0.04 0.01 0.00 -0.00 -0.00 0.00 0.09 0.01 -0.00 3 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.09 0.05 0.00 4 6 0.00 0.01 0.00 0.00 0.01 -0.00 -0.03 -0.11 0.00 5 6 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.09 0.11 0.00 6 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.15 -0.10 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.09 -0.07 -0.00 8 6 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.14 0.11 0.00 9 6 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.16 -0.06 -0.00 10 1 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.05 0.34 -0.00 11 1 0.04 0.00 0.00 -0.01 -0.00 0.00 0.36 0.12 0.00 12 8 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.04 0.02 -0.00 13 6 -0.00 0.00 0.00 -0.05 0.01 0.00 -0.01 0.01 0.00 14 6 -0.00 0.00 -0.00 0.09 -0.12 -0.00 0.00 -0.00 -0.00 15 1 0.00 -0.02 0.00 -0.10 0.49 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 -0.01 -0.37 0.40 0.24 -0.01 0.01 0.01 17 1 0.01 -0.01 0.01 -0.37 0.40 -0.24 -0.01 0.01 -0.01 18 8 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.02 -0.00 19 1 -0.02 0.04 0.00 -0.01 0.01 -0.00 -0.17 0.48 -0.00 20 1 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.24 0.11 -0.00 21 1 0.10 -0.01 0.00 -0.01 0.00 0.00 0.40 -0.04 -0.00 22 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.00 23 1 -0.14 0.49 0.00 -0.00 0.02 -0.00 0.02 -0.13 -0.00 24 1 -0.41 0.35 -0.23 -0.01 0.01 -0.00 0.13 0.09 -0.08 25 1 -0.41 0.35 0.23 -0.01 0.01 0.00 0.13 0.09 0.08 49 50 51 A' A' A" Frequencies -- 1471.8078 1472.3958 1477.8967 Red. masses -- 1.0520 1.0873 1.0451 Frc consts -- 1.3427 1.3888 1.3449 IR Inten -- 9.2077 22.9801 8.8812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 3 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.02 0.02 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 6 6 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 10 1 0.01 -0.02 -0.00 0.02 -0.06 0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 12 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 14 6 0.05 0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.05 15 1 -0.09 0.43 0.00 0.02 -0.11 -0.00 0.00 -0.00 0.72 16 1 -0.32 -0.38 -0.35 0.08 0.10 0.09 0.48 -0.03 0.05 17 1 -0.32 -0.38 0.35 0.08 0.10 -0.09 -0.48 0.03 0.05 18 8 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 0.00 -0.01 -0.00 0.00 -0.04 -0.00 0.00 -0.00 0.00 20 1 -0.02 -0.00 -0.00 -0.07 -0.01 0.00 -0.00 -0.00 0.00 21 1 0.02 -0.00 -0.00 0.05 -0.01 -0.00 -0.00 -0.00 0.00 22 8 -0.00 -0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 23 1 0.03 -0.10 -0.00 0.11 -0.39 -0.00 0.00 -0.00 -0.00 24 1 0.07 0.10 -0.09 0.28 0.42 -0.35 0.00 -0.00 -0.00 25 1 0.07 0.10 0.09 0.28 0.42 0.35 -0.00 0.00 -0.00 52 53 54 A" A' A' Frequencies -- 1486.3483 1536.2300 1551.9283 Red. masses -- 1.0444 2.3429 2.1376 Frc consts -- 1.3595 3.2577 3.0333 IR Inten -- 9.1905 175.4212 387.8940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 0.00 -0.00 0.00 -0.00 0.01 0.00 2 6 0.00 -0.00 -0.02 -0.02 0.00 -0.00 0.12 0.01 -0.00 3 7 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.17 0.02 0.00 4 6 -0.00 0.00 0.00 0.12 -0.09 -0.00 0.07 -0.02 -0.00 5 6 -0.00 0.00 -0.00 -0.14 -0.03 -0.00 0.07 -0.01 -0.00 6 6 0.00 -0.00 -0.00 -0.02 0.15 0.00 -0.06 -0.04 0.00 7 6 -0.00 0.00 -0.00 0.11 -0.11 -0.00 0.09 0.10 -0.00 8 6 -0.00 0.00 -0.00 -0.14 -0.01 0.00 -0.05 -0.07 0.00 9 6 0.00 -0.00 -0.00 0.00 0.10 -0.00 -0.05 0.09 0.00 10 1 -0.00 0.00 0.00 0.23 -0.29 0.00 0.16 -0.29 -0.00 11 1 0.00 0.00 0.00 0.45 -0.03 -0.00 0.07 -0.08 -0.00 12 8 -0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 -0.01 0.00 13 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 14 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 16 1 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 17 1 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 18 8 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 0.29 -0.36 -0.00 -0.05 -0.07 0.00 20 1 0.00 0.00 0.00 0.53 -0.07 -0.00 -0.18 -0.01 -0.00 21 1 0.00 0.00 -0.01 -0.19 0.05 -0.00 0.82 -0.15 -0.00 22 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 23 1 0.00 -0.00 0.72 0.01 -0.03 0.00 -0.05 0.12 0.00 24 1 -0.49 -0.01 0.06 0.01 0.03 -0.02 -0.04 -0.09 0.08 25 1 0.49 0.01 0.06 0.01 0.03 0.02 -0.04 -0.09 -0.08 55 56 57 A' A' A' Frequencies -- 1627.9787 1649.3117 1748.4631 Red. masses -- 4.6761 5.7418 7.6630 Frc consts -- 7.3019 9.2024 13.8026 IR Inten -- 39.0916 18.7468 263.8426 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 -0.05 0.00 2 6 0.06 0.02 0.00 0.01 0.04 0.00 0.16 0.61 0.00 3 7 -0.10 -0.03 0.00 -0.05 -0.00 -0.00 0.04 -0.07 0.00 4 6 0.10 0.30 0.00 0.23 0.01 0.00 -0.04 0.03 0.00 5 6 -0.02 -0.13 0.00 -0.33 0.03 0.00 0.03 -0.01 -0.00 6 6 -0.06 0.23 -0.00 0.19 -0.11 -0.00 -0.01 0.01 0.00 7 6 -0.08 -0.24 0.00 -0.20 -0.02 0.00 0.01 0.01 -0.00 8 6 0.05 0.12 -0.00 0.33 -0.03 0.00 -0.02 -0.01 -0.00 9 6 0.04 -0.24 -0.00 -0.21 0.13 -0.00 0.01 0.00 0.00 10 1 -0.22 0.17 0.00 0.03 -0.34 0.00 0.05 -0.09 -0.00 11 1 -0.08 0.13 0.00 -0.40 -0.02 0.00 0.03 -0.01 -0.00 12 8 0.00 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 13 6 0.00 0.01 0.00 0.02 -0.01 -0.00 -0.00 0.02 0.00 14 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 16 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 18 8 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 19 1 0.21 -0.21 0.00 -0.01 0.27 0.00 0.00 -0.02 -0.00 20 1 -0.01 -0.14 -0.00 0.43 0.00 0.00 -0.03 -0.01 0.00 21 1 0.65 -0.16 -0.00 0.18 -0.04 0.00 -0.56 0.04 0.00 22 8 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 -0.11 -0.36 -0.00 23 1 -0.03 0.06 0.00 -0.01 0.03 -0.00 -0.09 0.23 -0.00 24 1 -0.02 -0.03 0.03 -0.01 -0.01 0.01 0.04 -0.14 0.07 25 1 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 0.04 -0.14 -0.07 58 59 60 A' A' A' Frequencies -- 1789.9834 3033.2945 3049.3473 Red. masses -- 11.2766 1.0389 1.0365 Frc consts -- 21.2875 5.6316 5.6784 IR Inten -- 256.1538 6.3108 1.7929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 -0.05 0.00 -0.00 -0.00 0.00 2 6 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.04 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 8 0.01 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 0.17 0.75 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.01 -0.07 -0.00 0.00 0.00 0.00 -0.01 0.05 -0.00 15 1 -0.05 0.26 -0.00 -0.00 -0.00 -0.00 0.39 0.13 0.00 16 1 0.01 -0.16 -0.08 -0.00 -0.00 0.00 -0.12 -0.35 0.52 17 1 0.01 -0.16 0.08 -0.00 -0.00 -0.00 -0.12 -0.35 -0.52 18 8 -0.15 -0.47 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.05 -0.12 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 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 22 8 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 0.00 -0.01 0.00 -0.31 -0.13 0.00 0.00 0.00 -0.00 24 1 -0.00 0.01 -0.00 0.09 0.37 0.54 0.00 0.00 0.00 25 1 -0.00 0.01 0.00 0.09 0.37 -0.54 0.00 0.00 -0.00 61 62 63 A" A" A' Frequencies -- 3088.5025 3106.9303 3149.9386 Red. masses -- 1.1006 1.0999 1.0992 Frc consts -- 6.1854 6.2556 6.4261 IR Inten -- 9.0250 4.0900 5.0537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 -0.00 -0.00 -0.00 -0.08 -0.05 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.00 0.00 -0.09 -0.00 -0.00 0.00 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 -0.14 -0.40 0.56 0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.00 0.14 0.40 0.56 0.00 0.00 0.00 18 8 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 -0.10 -0.00 21 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 1 -0.00 -0.00 -0.02 0.00 0.00 -0.00 0.87 0.34 0.00 24 1 0.10 0.41 0.56 0.00 0.00 0.00 0.02 0.12 0.19 25 1 -0.10 -0.41 0.56 -0.00 -0.00 0.00 0.02 0.12 -0.19 64 65 66 A' A' A' Frequencies -- 3150.8876 3154.6454 3188.4022 Red. masses -- 1.0900 1.1029 1.0907 Frc consts -- 6.3756 6.4665 6.5331 IR Inten -- 14.5135 6.9685 2.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -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 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 10 1 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.09 -0.05 -0.00 11 1 0.00 0.02 0.00 0.00 -0.00 0.00 0.01 0.99 0.00 12 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.08 -0.05 -0.00 -0.00 -0.00 0.00 15 1 -0.01 -0.00 -0.00 0.87 0.26 -0.00 0.00 0.00 0.00 16 1 -0.00 -0.00 0.00 0.04 0.15 -0.23 0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.00 0.04 0.15 0.23 0.00 0.00 0.00 18 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.05 -0.03 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 20 1 0.03 0.99 -0.00 0.00 0.01 -0.00 -0.00 -0.03 0.00 21 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 0.09 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 0.00 0.01 0.02 -0.00 -0.00 -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 67 68 69 A' A' A' Frequencies -- 3243.6337 3259.5061 3611.6384 Red. masses -- 1.0922 1.0920 1.0765 Frc consts -- 6.7707 6.8358 8.2728 IR Inten -- 6.9710 5.2057 20.0955 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 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.07 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.08 -0.04 -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 -0.00 0.00 9 6 -0.08 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.86 0.49 0.00 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.10 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.03 0.02 -0.00 0.86 0.49 -0.00 -0.00 -0.00 0.00 20 1 -0.00 0.01 -0.00 -0.00 0.05 -0.00 0.00 -0.00 0.00 21 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.17 0.98 0.00 22 8 -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 -0.00 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 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 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 Molecular mass: 193.07389 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 652.818566 6864.201888 7494.606275 X 0.942831 0.333271 0.000000 Y -0.333271 0.942831 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) 0.13268 0.01262 0.01156 Rotational constants (GHZ): 2.76454 0.26292 0.24081 2 imaginary frequencies ignored. Zero-point vibrational energy 512720.0 (Joules/Mol) 122.54302 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.00 70.90 101.25 133.76 162.48 (Kelvin) 264.27 275.38 382.56 446.71 550.42 560.76 567.64 608.61 739.09 749.23 756.39 856.77 878.91 879.43 926.16 1006.44 1036.50 1119.20 1184.64 1229.88 1235.16 1346.20 1378.69 1383.49 1411.08 1449.80 1473.54 1489.29 1516.59 1533.05 1642.76 1706.13 1753.64 1769.49 1783.44 1836.35 1913.42 1920.89 2005.44 2015.62 2069.19 2117.60 2118.45 2126.36 2138.52 2210.29 2232.88 2342.30 2372.99 2515.65 2575.39 4364.23 4387.33 4443.67 4470.18 4532.06 4533.42 4538.83 4587.40 4666.87 4689.70 5196.34 Zero-point correction= 0.195285 (Hartree/Particle) Thermal correction to Energy= 0.207599 Thermal correction to Enthalpy= 0.208543 Thermal correction to Gibbs Free Energy= 0.155144 Sum of electronic and zero-point Energies= -668.155262 Sum of electronic and thermal Energies= -668.142948 Sum of electronic and thermal Enthalpies= -668.142004 Sum of electronic and thermal Free Energies= -668.195403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.270 46.195 112.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.679 Rotational 0.889 2.981 31.885 Vibrational 128.493 40.234 38.824 Vibration 1 0.594 1.982 5.499 Vibration 2 0.595 1.978 4.846 Vibration 3 0.598 1.968 4.143 Vibration 4 0.602 1.954 3.597 Vibration 5 0.607 1.939 3.218 Vibration 6 0.631 1.862 2.291 Vibration 7 0.634 1.852 2.214 Vibration 8 0.672 1.736 1.623 Vibration 9 0.699 1.654 1.360 Vibration 10 0.752 1.507 1.029 Vibration 11 0.758 1.492 1.001 Vibration 12 0.761 1.482 0.983 Vibration 13 0.785 1.420 0.882 Vibration 14 0.869 1.220 0.625 Vibration 15 0.876 1.204 0.608 Vibration 16 0.881 1.193 0.597 Vibration 17 0.953 1.041 0.457 Vibration 18 0.970 1.009 0.431 Vibration 19 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.435461D-71 -71.361050 -164.314891 Total V=0 0.290811D+19 18.463612 42.514037 Vib (Bot) 0.199067D-85 -85.701001 -197.333847 Vib (Bot) 1 0.583930D+01 0.766361 1.764611 Vib (Bot) 2 0.419507D+01 0.622739 1.433910 Vib (Bot) 3 0.293061D+01 0.466958 1.075210 Vib (Bot) 4 0.221047D+01 0.344485 0.793205 Vib (Bot) 5 0.181251D+01 0.258280 0.594711 Vib (Bot) 6 0.109211D+01 0.038264 0.088107 Vib (Bot) 7 0.104514D+01 0.019176 0.044155 Vib (Bot) 8 0.728358D+00 -0.137655 -0.316963 Vib (Bot) 9 0.608863D+00 -0.215481 -0.496163 Vib (Bot) 10 0.471775D+00 -0.326265 -0.751253 Vib (Bot) 11 0.460713D+00 -0.336570 -0.774980 Vib (Bot) 12 0.453565D+00 -0.343360 -0.790616 Vib (Bot) 13 0.414147D+00 -0.382846 -0.881535 Vib (Bot) 14 0.316033D+00 -0.500268 -1.151910 Vib (Bot) 15 0.309755D+00 -0.508981 -1.171972 Vib (Bot) 16 0.305425D+00 -0.515095 -1.186051 Vib (Bot) 17 0.251916D+00 -0.598744 -1.378659 Vib (Bot) 18 0.241700D+00 -0.616723 -1.420058 Vib (Bot) 19 0.241467D+00 -0.617143 -1.421024 Vib (V=0) 0.132942D+05 4.123661 9.495080 Vib (V=0) 1 0.636067D+01 0.803503 1.850133 Vib (V=0) 2 0.472476D+01 0.674380 1.552817 Vib (V=0) 3 0.347295D+01 0.540699 1.245006 Vib (V=0) 4 0.276631D+01 0.441901 1.017516 Vib (V=0) 5 0.238021D+01 0.376615 0.867188 Vib (V=0) 6 0.170112D+01 0.230735 0.531288 Vib (V=0) 7 0.165859D+01 0.219739 0.505967 Vib (V=0) 8 0.138346D+01 0.140967 0.324589 Vib (V=0) 9 0.128785D+01 0.109867 0.252977 Vib (V=0) 10 0.118744D+01 0.074611 0.171798 Vib (V=0) 11 0.117989D+01 0.071843 0.165425 Vib (V=0) 12 0.117507D+01 0.070064 0.161329 Vib (V=0) 13 0.114924D+01 0.060412 0.139104 Vib (V=0) 14 0.109150D+01 0.038025 0.087556 Vib (V=0) 15 0.108817D+01 0.036698 0.084501 Vib (V=0) 16 0.108590D+01 0.035792 0.082414 Vib (V=0) 17 0.105988D+01 0.025255 0.058152 Vib (V=0) 18 0.105535D+01 0.023398 0.053877 Vib (V=0) 19 0.105525D+01 0.023357 0.053781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.105448D+09 8.023039 18.473730 Rotational 0.207449D+07 6.316911 14.545226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004612 -0.000000000 0.000021671 2 6 0.000038872 0.000000000 0.000009845 3 7 -0.000013771 -0.000000000 0.000016459 4 6 0.000082699 -0.000000000 -0.000060521 5 6 -0.000041089 -0.000000000 -0.000066434 6 6 -0.000011310 -0.000000000 0.000071983 7 6 0.000076603 0.000000000 0.000051174 8 6 -0.000037797 -0.000000000 -0.000047862 9 6 -0.000054070 -0.000000000 0.000064514 10 1 0.000011946 -0.000000000 -0.000011235 11 1 0.000012469 -0.000000000 0.000015512 12 8 -0.000067568 -0.000000000 -0.000052160 13 6 -0.000016135 -0.000000000 0.000007801 14 6 0.000002832 -0.000000000 -0.000021998 15 1 0.000014019 -0.000000000 0.000024537 16 1 -0.000001590 -0.000012637 0.000000712 17 1 -0.000001590 0.000012637 0.000000712 18 8 0.000035081 -0.000000000 -0.000011716 19 1 -0.000002662 0.000000000 -0.000010133 20 1 0.000000571 0.000000000 0.000004589 21 1 -0.000000408 -0.000000000 0.000006449 22 8 -0.000019719 -0.000000000 -0.000000039 23 1 -0.000006505 -0.000000000 -0.000008153 24 1 0.000001867 -0.000006009 -0.000002853 25 1 0.000001867 0.000006009 -0.000002853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082699 RMS 0.000027273 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059172 RMS 0.000014540 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 --- -0.00240 -0.00039 0.00031 0.00190 0.00518 Eigenvalues --- 0.01050 0.01257 0.01636 0.01840 0.01883 Eigenvalues --- 0.02210 0.02318 0.02537 0.02627 0.02796 Eigenvalues --- 0.02864 0.03915 0.04822 0.05557 0.05560 Eigenvalues --- 0.05590 0.05642 0.10931 0.11097 0.11777 Eigenvalues --- 0.12103 0.12385 0.12490 0.12914 0.13129 Eigenvalues --- 0.13344 0.13809 0.13951 0.16926 0.17806 Eigenvalues --- 0.18590 0.19509 0.20577 0.20796 0.22116 Eigenvalues --- 0.22760 0.24035 0.27147 0.29590 0.30938 Eigenvalues --- 0.31736 0.33195 0.33632 0.33757 0.34222 Eigenvalues --- 0.34961 0.35007 0.35054 0.35660 0.35759 Eigenvalues --- 0.36482 0.36757 0.38284 0.38781 0.40513 Eigenvalues --- 0.42617 0.45163 0.46499 0.46635 0.49858 Eigenvalues --- 0.53236 0.67057 0.80400 0.85758 Eigenvalue 1 is -2.40D-03 should be greater than 0.000000 Eigenvector: D35 D36 D30 D28 D33 1 0.74181 0.64128 -0.11890 -0.08800 0.07493 D34 D42 D41 D24 D32 1 0.07080 0.03994 0.03122 0.02556 -0.02277 Eigenvalue 2 is -3.92D-04 should be greater than 0.000000 Eigenvector: D4 D6 D3 D5 D2 1 0.42993 0.42993 0.40335 0.40335 0.39737 D1 D7 D8 D9 A3 1 0.37079 0.06213 0.03969 0.03512 -0.03042 Angle between quadratic step and forces= 33.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008999 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.16D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87147 -0.00001 0.00000 -0.00004 -0.00004 2.87142 R2 2.05377 0.00001 0.00000 0.00003 0.00003 2.05380 R3 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R4 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R5 2.60043 -0.00002 0.00000 -0.00006 -0.00006 2.60037 R6 2.29961 0.00002 0.00000 0.00004 0.00004 2.29965 R7 2.66498 -0.00004 0.00000 -0.00010 -0.00010 2.66488 R8 1.90596 -0.00000 0.00000 -0.00000 -0.00000 1.90596 R9 2.63888 -0.00004 0.00000 -0.00016 -0.00016 2.63872 R10 2.64292 0.00006 0.00000 0.00021 0.00021 2.64313 R11 2.62455 0.00005 0.00000 0.00018 0.00018 2.62473 R12 2.05105 -0.00000 0.00000 -0.00001 -0.00001 2.05104 R13 2.63018 -0.00002 0.00000 -0.00011 -0.00011 2.63006 R14 2.03430 -0.00001 0.00000 -0.00003 -0.00003 2.03428 R15 2.62766 0.00003 0.00000 0.00016 0.00016 2.62782 R16 2.63839 -0.00005 0.00000 -0.00014 -0.00014 2.63825 R17 2.61995 -0.00002 0.00000 -0.00013 -0.00013 2.61981 R18 2.04602 0.00000 0.00000 0.00001 0.00001 2.04602 R19 2.03710 -0.00001 0.00000 -0.00002 -0.00002 2.03708 R20 2.57075 0.00003 0.00000 0.00011 0.00011 2.57086 R21 2.84613 0.00000 0.00000 -0.00004 -0.00004 2.84610 R22 2.27212 0.00004 0.00000 0.00003 0.00003 2.27215 R23 2.05382 0.00003 0.00000 0.00007 0.00007 2.05389 R24 2.06279 -0.00001 0.00000 -0.00002 -0.00002 2.06277 R25 2.06279 -0.00001 0.00000 -0.00002 -0.00002 2.06277 A1 1.89279 0.00001 0.00000 0.00005 0.00005 1.89284 A2 1.93793 0.00000 0.00000 0.00004 0.00004 1.93796 A3 1.93793 0.00000 0.00000 0.00004 0.00004 1.93796 A4 1.90446 -0.00000 0.00000 -0.00001 -0.00001 1.90445 A5 1.90446 -0.00000 0.00000 -0.00001 -0.00001 1.90445 A6 1.88587 -0.00001 0.00000 -0.00009 -0.00009 1.88577 A7 1.98482 0.00000 0.00000 0.00002 0.00002 1.98484 A8 2.13692 -0.00001 0.00000 -0.00006 -0.00006 2.13686 A9 2.16145 0.00001 0.00000 0.00004 0.00004 2.16149 A10 2.25836 -0.00001 0.00000 0.00001 0.00001 2.25838 A11 2.02178 0.00001 0.00000 0.00002 0.00002 2.02179 A12 2.00305 -0.00000 0.00000 -0.00003 -0.00003 2.00301 A13 2.05214 0.00001 0.00000 0.00008 0.00008 2.05222 A14 2.15738 -0.00001 0.00000 -0.00008 -0.00008 2.15730 A15 2.07367 0.00000 0.00000 -0.00001 -0.00001 2.07367 A16 2.12678 -0.00000 0.00000 0.00002 0.00002 2.12680 A17 2.08828 0.00000 0.00000 0.00006 0.00006 2.08835 A18 2.06812 -0.00000 0.00000 -0.00008 -0.00008 2.06804 A19 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A20 2.10175 -0.00001 0.00000 -0.00013 -0.00013 2.10161 A21 2.11010 0.00001 0.00000 0.00013 0.00013 2.11023 A22 2.09484 0.00000 0.00000 -0.00003 -0.00003 2.09481 A23 2.20445 0.00001 0.00000 0.00015 0.00015 2.20460 A24 1.98389 -0.00001 0.00000 -0.00012 -0.00012 1.98377 A25 2.11419 0.00000 0.00000 0.00005 0.00005 2.11424 A26 2.07399 -0.00002 0.00000 -0.00023 -0.00023 2.07376 A27 2.09500 0.00002 0.00000 0.00018 0.00018 2.09518 A28 2.08553 -0.00000 0.00000 -0.00003 -0.00003 2.08550 A29 2.09163 -0.00001 0.00000 -0.00015 -0.00015 2.09148 A30 2.10603 0.00002 0.00000 0.00018 0.00018 2.10621 A31 2.19218 -0.00006 0.00000 -0.00020 -0.00020 2.19198 A32 1.91054 0.00001 0.00000 0.00002 0.00002 1.91056 A33 2.18784 -0.00000 0.00000 -0.00001 -0.00001 2.18783 A34 2.18481 -0.00001 0.00000 -0.00000 -0.00000 2.18480 A35 1.90672 0.00002 0.00000 0.00016 0.00016 1.90688 A36 1.92039 0.00000 0.00000 0.00001 0.00001 1.92040 A37 1.92039 0.00000 0.00000 0.00001 0.00001 1.92040 A38 1.92043 -0.00001 0.00000 -0.00001 -0.00001 1.92042 A39 1.92043 -0.00001 0.00000 -0.00001 -0.00001 1.92042 A40 1.87538 -0.00001 0.00000 -0.00015 -0.00015 1.87522 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04928 0.00000 0.00000 0.00004 0.00004 -1.04924 D4 2.09231 0.00000 0.00000 0.00004 0.00004 2.09235 D5 1.04928 -0.00000 0.00000 -0.00004 -0.00004 1.04924 D6 -2.09231 -0.00000 0.00000 -0.00004 -0.00004 -2.09235 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -1.03155 0.00001 0.00000 0.00009 0.00009 -1.03146 D45 1.03155 -0.00001 0.00000 -0.00009 -0.00009 1.03146 D46 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 2.11004 0.00001 0.00000 0.00009 0.00009 2.11013 D48 -2.11004 -0.00001 0.00000 -0.00009 -0.00009 -2.11013 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-5.017094D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0 ! ! R2 R(1,23) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3761 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2169 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4102 -DE/DX = 0.0 ! ! R8 R(3,21) 1.0086 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3986 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.3889 -DE/DX = 0.0 ! ! R12 R(5,20) 1.0854 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3918 -DE/DX = 0.0 ! ! R14 R(6,19) 1.0765 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3905 -DE/DX = 0.0 ! ! R16 R(7,12) 1.3962 -DE/DX = -0.0001 ! ! R17 R(8,9) 1.3864 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0827 -DE/DX = 0.0 ! ! R19 R(9,10) 1.078 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3604 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5061 -DE/DX = 0.0 ! ! R22 R(13,18) 1.2024 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0916 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,23) 108.4491 -DE/DX = 0.0 ! ! A2 A(2,1,24) 111.0351 -DE/DX = 0.0 ! ! A3 A(2,1,25) 111.0351 -DE/DX = 0.0 ! ! A4 A(23,1,24) 109.1176 -DE/DX = 0.0 ! ! A5 A(23,1,25) 109.1176 -DE/DX = 0.0 ! ! A6 A(24,1,25) 108.0521 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.7218 -DE/DX = 0.0 ! ! A8 A(1,2,22) 122.4364 -DE/DX = 0.0 ! ! A9 A(3,2,22) 123.8417 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.3946 -DE/DX = 0.0 ! ! A11 A(2,3,21) 115.8393 -DE/DX = 0.0 ! ! A12 A(4,3,21) 114.7661 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.5788 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.6085 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.8127 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.8557 -DE/DX = 0.0 ! ! A17 A(4,5,20) 119.6499 -DE/DX = 0.0 ! ! A18 A(6,5,20) 118.4944 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.6792 -DE/DX = 0.0 ! ! A20 A(5,6,19) 120.4213 -DE/DX = 0.0 ! ! A21 A(7,6,19) 120.8996 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0257 -DE/DX = 0.0 ! ! A23 A(6,7,12) 126.3055 -DE/DX = 0.0 ! ! A24 A(8,7,12) 113.6688 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1344 -DE/DX = 0.0 ! ! A26 A(7,8,11) 118.8311 -DE/DX = 0.0 ! ! A27 A(9,8,11) 120.0345 -DE/DX = 0.0 ! ! A28 A(4,9,8) 119.4923 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.8413 -DE/DX = 0.0 ! ! A30 A(8,9,10) 120.6664 -DE/DX = 0.0 ! ! A31 A(7,12,13) 125.6029 -DE/DX = -0.0001 ! ! A32 A(12,13,14) 109.4659 -DE/DX = 0.0 ! ! A33 A(12,13,18) 125.3539 -DE/DX = 0.0 ! ! A34 A(14,13,18) 125.1802 -DE/DX = 0.0 ! ! A35 A(13,14,15) 109.2468 -DE/DX = 0.0 ! ! A36 A(13,14,16) 110.0303 -DE/DX = 0.0 ! ! A37 A(13,14,17) 110.0303 -DE/DX = 0.0 ! ! A38 A(15,14,16) 110.0327 -DE/DX = 0.0 ! ! A39 A(15,14,17) 110.0327 -DE/DX = 0.0 ! ! A40 A(16,14,17) 107.4511 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(23,1,2,22) 0.0 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) -60.1193 -DE/DX = 0.0 ! ! D4 D(24,1,2,22) 119.8807 -DE/DX = 0.0 ! ! D5 D(25,1,2,3) 60.1193 -DE/DX = 0.0 ! ! D6 D(25,1,2,22) -119.8807 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,21) 0.0 -DE/DX = 0.0 ! ! D9 D(22,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(22,2,3,21) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(21,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(21,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,20) 0.0 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,4,5,20) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,19) 180.0 -DE/DX = 0.0 ! ! D25 D(20,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(20,5,6,19) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D29 D(19,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(19,6,7,12) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D35 D(6,7,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) 180.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! ! D41 D(7,12,13,14) 180.0 -DE/DX = 0.0 ! ! D42 D(7,12,13,18) 0.0 -DE/DX = 0.0 ! ! D43 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D44 D(12,13,14,16) -59.1036 -DE/DX = 0.0 ! ! D45 D(12,13,14,17) 59.1036 -DE/DX = 0.0 ! ! D46 D(18,13,14,15) 0.0 -DE/DX = 0.0 ! ! D47 D(18,13,14,16) 120.8964 -DE/DX = 0.0 ! ! D48 D(18,13,14,17) -120.8964 -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 0.663761D+00 0.168711D+01 0.562760D+01 x 0.575465D+00 0.146269D+01 0.487899D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.330786D+00 -0.840775D+00 -0.280452D+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 0.145010D+03 0.214882D+02 0.239088D+02 aniso 0.120807D+03 0.179017D+02 0.199183D+02 xx 0.143850D+03 0.213164D+02 0.237176D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.810592D+02 0.120117D+02 0.133649D+02 zx 0.264500D+02 0.391948D+01 0.436101D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.210119D+03 0.311365D+02 0.346440D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.46516362 0.00000000 0.10433925 6 2.65243766 0.00000000 -1.75607862 7 4.99177558 0.00000000 -0.62041673 6 7.41272914 0.00000000 -1.73446885 6 9.50036753 0.00000000 -0.12033428 6 11.95977192 0.00000000 -1.03661926 6 12.33698359 0.00000000 -3.63960684 6 10.27404248 0.00000000 -5.26714447 6 7.82152530 0.00000000 -4.34558233 1 6.23258226 -0.00000000 -5.62035774 1 10.60962673 0.00000000 -7.28545255 8 14.66524402 0.00000000 -4.88068920 6 16.96915052 0.00000000 -3.74016705 6 19.00968085 0.00000000 -5.72427975 1 20.84681456 0.00000000 -4.80606383 1 18.82249348 -1.66300508 -6.93029605 1 18.82249348 1.66300508 -6.93029605 8 17.32524310 0.00000000 -1.49612289 1 13.53747280 0.00000000 0.24760988 1 9.21276075 0.00000000 1.91044634 1 4.98992612 0.00000000 1.28554677 8 2.33450452 -0.00000000 -4.03360952 1 -1.29215937 -0.00000000 -0.95857548 1 0.52270436 -1.67166121 1.31634538 1 0.52270436 1.67166121 1.31634538 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.663761D+00 0.168711D+01 0.562760D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.663761D+00 0.168711D+01 0.562760D+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 0.145010D+03 0.214882D+02 0.239088D+02 aniso 0.120807D+03 0.179017D+02 0.199183D+02 xx 0.216517D+03 0.320845D+02 0.356988D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.810592D+02 0.120117D+02 0.133649D+02 zx -0.153202D+02 -0.227022D+01 -0.252596D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.137452D+03 0.203683D+02 0.226628D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C10H11N1O3\BESSELMAN\04 -Aug-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C10H11O3N 4-acetyloxyacetanilide conformer 1\\0,1\C, 0.1705402789,0.,0.185893459\C,-0.1061693374,0.,1.6800009623\N,1.031774 7768,0.,2.4537582896\C,1.1591105287,0.,3.8582454149\C,2.4501927999,0., 4.3903461884\C,2.6784009591,0.,5.7603195316\C,1.5836699477,0.,6.619827 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WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 1 hours 21 minutes 7.6 seconds. Elapsed time: 0 days 1 hours 21 minutes 20.3 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 00:45:33 2024.