Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556256/Gau-3898.inp" -scrdir="/scratch/webmo-13362/556256/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3899. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C9H9O4N ethyl ortho nitrobenzoate --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 11 A15 12 D14 0 N 9 B17 10 A16 11 D15 0 O 18 B18 9 A17 10 D16 0 O 18 B19 9 A18 10 D17 0 O 7 B20 8 A19 9 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.5 B7 1.54 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.52 B18 1.258 B19 1.48 B20 1.275 B21 1.09 B22 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 109.47122 A21 109.47122 D1 120. D2 -120. D3 180. D4 180. D5 -180. D6 -180. D7 180. D8 0. D9 0. D10 0. D11 -180. D12 -180. D13 180. D14 -180. D15 -180. D16 180. D17 0. D18 0. D19 60. D20 -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(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,22) 1.09 estimate D2E/DX2 ! ! R4 R(1,23) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(7,8) 1.54 estimate D2E/DX2 ! ! R10 R(7,21) 1.275 estimate D2E/DX2 ! ! R11 R(8,9) 1.4245 estimate D2E/DX2 ! ! R12 R(8,13) 1.4245 estimate D2E/DX2 ! ! R13 R(9,10) 1.4245 estimate D2E/DX2 ! ! R14 R(9,18) 1.52 estimate D2E/DX2 ! ! R15 R(10,11) 1.4245 estimate D2E/DX2 ! ! R16 R(10,17) 1.09 estimate D2E/DX2 ! ! R17 R(11,12) 1.4245 estimate D2E/DX2 ! ! R18 R(11,16) 1.09 estimate D2E/DX2 ! ! R19 R(12,13) 1.4245 estimate D2E/DX2 ! ! R20 R(12,15) 1.09 estimate D2E/DX2 ! ! R21 R(13,14) 1.09 estimate D2E/DX2 ! ! R22 R(18,19) 1.258 estimate D2E/DX2 ! ! R23 R(18,20) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,22) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,23) 109.4712 estimate D2E/DX2 ! ! A6 A(22,1,23) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,7,21) 120.0 estimate D2E/DX2 ! ! A16 A(8,7,21) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A18 A(7,8,13) 120.0 estimate D2E/DX2 ! ! A19 A(9,8,13) 120.0 estimate D2E/DX2 ! ! A20 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A21 A(8,9,18) 120.0 estimate D2E/DX2 ! ! A22 A(10,9,18) 120.0 estimate D2E/DX2 ! ! A23 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A24 A(9,10,17) 120.0 estimate D2E/DX2 ! ! A25 A(11,10,17) 120.0 estimate D2E/DX2 ! ! A26 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(10,11,16) 120.0 estimate D2E/DX2 ! ! A28 A(12,11,16) 120.0 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A30 A(11,12,15) 120.0 estimate D2E/DX2 ! ! A31 A(13,12,15) 120.0 estimate D2E/DX2 ! ! A32 A(8,13,12) 120.0 estimate D2E/DX2 ! ! A33 A(8,13,14) 120.0 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A35 A(9,18,19) 120.0 estimate D2E/DX2 ! ! A36 A(9,18,20) 120.0 estimate D2E/DX2 ! ! A37 A(19,18,20) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(22,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(22,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(23,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(23,1,2,5) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(22,1,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(23,1,6,7) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,6,7,21) 0.0 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D16 D(6,7,8,13) 0.0 estimate D2E/DX2 ! ! D17 D(21,7,8,9) 0.0 estimate D2E/DX2 ! ! D18 D(21,7,8,13) 180.0 estimate D2E/DX2 ! ! D19 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D20 D(7,8,9,18) 0.0 estimate D2E/DX2 ! ! D21 D(13,8,9,10) 0.0 estimate D2E/DX2 ! ! D22 D(13,8,9,18) 180.0 estimate D2E/DX2 ! ! D23 D(7,8,13,12) -180.0 estimate D2E/DX2 ! ! D24 D(7,8,13,14) 0.0 estimate D2E/DX2 ! ! D25 D(9,8,13,12) 0.0 estimate D2E/DX2 ! ! D26 D(9,8,13,14) 180.0 estimate D2E/DX2 ! ! D27 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D28 D(8,9,10,17) 180.0 estimate D2E/DX2 ! ! D29 D(18,9,10,11) 180.0 estimate D2E/DX2 ! ! D30 D(18,9,10,17) 0.0 estimate D2E/DX2 ! ! D31 D(8,9,18,19) 0.0 estimate D2E/DX2 ! ! D32 D(8,9,18,20) 180.0 estimate D2E/DX2 ! ! D33 D(10,9,18,19) 180.0 estimate D2E/DX2 ! ! D34 D(10,9,18,20) 0.0 estimate D2E/DX2 ! ! D35 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D36 D(9,10,11,16) 180.0 estimate D2E/DX2 ! ! D37 D(17,10,11,12) 180.0 estimate D2E/DX2 ! ! D38 D(17,10,11,16) 0.0 estimate D2E/DX2 ! ! D39 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D40 D(10,11,12,15) 180.0 estimate D2E/DX2 ! ! D41 D(16,11,12,13) 180.0 estimate D2E/DX2 ! ! D42 D(16,11,12,15) 0.0 estimate D2E/DX2 ! ! D43 D(11,12,13,8) 0.0 estimate D2E/DX2 ! ! D44 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D45 D(15,12,13,8) 180.0 estimate D2E/DX2 ! ! D46 D(15,12,13,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 116 maximum allowed number of steps= 138. 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 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 8 0 -1.414214 0.000000 -0.500000 7 6 0 -1.688308 0.000000 -1.974745 8 6 0 -3.140234 0.000000 -2.488078 9 6 0 -3.400532 0.000000 -3.888594 10 6 0 -4.743563 0.000000 -4.363428 11 6 0 -5.826297 0.000000 -3.437745 12 6 0 -5.565999 -0.000000 -2.037229 13 6 0 -4.222967 0.000000 -1.562395 14 1 0 -4.023792 0.000000 -0.490748 15 1 0 -6.394485 -0.000000 -1.328914 16 1 0 -6.853958 0.000000 -3.801078 17 1 0 -4.942738 0.000000 -5.435076 18 7 0 -2.245211 0.000000 -4.876336 19 8 0 -1.059157 0.000000 -4.457002 20 8 0 -2.515650 0.000000 -6.331417 21 8 0 -0.719206 0.000000 -2.803278 22 1 0 0.513831 -0.889981 -0.363333 23 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 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 O 1.500000 2.482257 3.426188 2.716389 2.716389 7 C 2.598076 3.899207 4.734552 4.148609 4.148609 8 C 4.006445 5.107493 6.054407 5.193703 5.193703 9 C 5.165731 6.405720 7.290770 6.532345 6.532345 10 C 6.445222 7.573100 8.519350 7.612818 7.612818 11 C 6.764896 7.663137 8.689296 7.585610 7.585610 12 C 5.927111 6.616412 7.681431 6.468732 6.468732 13 C 4.502725 5.240068 6.291294 5.153740 5.153740 14 H 4.053608 4.507198 5.590063 4.340912 4.340912 15 H 6.531114 7.008574 8.095412 6.769164 6.769164 16 H 7.837407 8.689296 9.729350 8.574940 8.574940 17 H 7.346476 8.548821 9.460334 8.617397 8.617397 18 N 5.368391 6.797818 7.528320 7.053627 7.053627 19 O 4.581122 6.089815 6.693929 6.445411 6.445411 20 O 6.812880 8.263638 8.964718 8.521177 8.521177 21 O 2.894067 4.402422 5.020332 4.794417 4.794417 22 H 1.090000 2.163046 2.488748 3.059760 2.488748 23 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 O 0.000000 7 C 1.500000 0.000000 8 C 2.632793 1.540000 0.000000 9 C 3.927853 2.567982 1.424500 0.000000 10 C 5.100063 3.878194 2.467306 1.424500 0.000000 11 C 5.300643 4.389000 2.849000 2.467306 1.424500 12 C 4.427233 3.878194 2.467306 2.849000 2.467306 13 C 3.002962 2.567982 1.424500 2.467306 2.849000 14 H 2.609595 2.767081 2.184034 3.454536 3.939000 15 H 5.048783 4.750285 3.454536 3.939000 3.454536 16 H 6.363014 5.479000 3.939000 3.454536 2.184034 17 H 6.066750 4.750285 3.454536 2.184034 1.090000 18 N 4.454534 2.954551 2.550459 1.520000 2.550459 19 O 3.972900 2.560749 2.864881 2.409382 3.685594 20 O 5.934525 4.434534 3.893759 2.598153 2.972639 21 O 2.405852 1.275000 2.441460 2.892649 4.316192 22 H 2.127933 2.870214 4.319583 5.342449 6.665809 23 H 2.127933 2.870214 4.319583 5.342449 6.665809 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 H 3.454536 2.184034 1.090000 0.000000 15 H 2.184034 1.090000 2.184034 2.514500 0.000000 16 H 1.090000 2.184034 3.454536 4.355242 2.514500 17 H 2.184034 3.454536 3.939000 5.029000 4.355242 18 N 3.859238 4.369000 3.859238 4.732519 5.459000 19 O 4.874885 5.115362 4.288175 4.951792 6.184712 20 O 4.397013 5.267322 5.065422 6.032240 6.330119 21 O 5.146350 4.906957 3.717006 4.033371 5.863663 22 H 7.102203 6.368541 4.966596 4.625832 7.032016 23 H 7.102203 6.368541 4.966596 4.625832 7.032016 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 N 4.732519 2.754786 0.000000 19 O 5.831806 4.004851 1.258000 0.000000 20 O 5.022304 2.587312 1.480000 2.373774 0.000000 21 O 6.215367 4.976402 2.574152 1.688304 3.959164 22 H 8.178904 7.502585 5.363913 4.474872 6.751877 23 H 8.178904 7.502585 5.363913 4.474872 6.751877 21 22 23 21 O 0.000000 22 H 2.875026 0.000000 23 H 2.875026 1.779963 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 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 1.593318 3.205583 -0.000000 2 6 0 3.045244 3.718917 -0.000000 3 1 0 3.045244 4.808917 -0.000000 4 1 0 3.559075 3.355583 0.889981 5 1 0 3.559075 3.355583 -0.889981 6 8 0 1.593318 1.705583 -0.000000 7 6 0 0.294280 0.955583 -0.000000 8 6 0 0.294280 -0.584417 0.000000 9 6 0 -0.939373 -1.296667 0.000000 10 6 0 -0.939373 -2.721167 0.000000 11 6 0 0.294280 -3.433417 0.000000 12 6 0 1.527933 -2.721167 0.000000 13 6 0 1.527933 -1.296667 0.000000 14 1 0 2.471901 -0.751667 0.000000 15 1 0 2.471901 -3.266167 0.000000 16 1 0 0.294280 -4.523417 0.000000 17 1 0 -1.883341 -3.266167 0.000000 18 7 0 -2.255732 -0.536667 0.000000 19 8 0 -2.255732 0.721333 -0.000000 20 8 0 -3.537449 -1.276667 0.000000 21 8 0 -0.809902 1.593083 -0.000000 22 1 0 1.079487 3.568917 -0.889981 23 1 0 1.079487 3.568917 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0366458 0.4592941 0.3195636 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 853.5830997036 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 4.57D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.719919912 A.U. after 21 cycles NFock= 21 Conv=0.96D-08 -V/T= 2.0103 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18288 -19.18228 -19.14739 -19.14023 -14.54427 Alpha occ. eigenvalues -- -10.34298 -10.29252 -10.26824 -10.24852 -10.24459 Alpha occ. eigenvalues -- -10.24387 -10.24361 -10.24309 -10.19093 -1.15253 Alpha occ. eigenvalues -- -1.04918 -0.99006 -0.93069 -0.89340 -0.81072 Alpha occ. eigenvalues -- -0.79359 -0.76279 -0.71466 -0.67078 -0.63901 Alpha occ. eigenvalues -- -0.61675 -0.57675 -0.57051 -0.52408 -0.49676 Alpha occ. eigenvalues -- -0.49442 -0.48461 -0.47560 -0.46888 -0.46104 Alpha occ. eigenvalues -- -0.43632 -0.41422 -0.41050 -0.40386 -0.39513 Alpha occ. eigenvalues -- -0.39252 -0.38270 -0.36921 -0.34908 -0.33139 Alpha occ. eigenvalues -- -0.30381 -0.29180 -0.28902 -0.25864 -0.25819 Alpha occ. eigenvalues -- -0.16370 Alpha virt. eigenvalues -- -0.11000 -0.07889 -0.03084 0.01530 0.03130 Alpha virt. eigenvalues -- 0.07523 0.08402 0.09910 0.12076 0.12619 Alpha virt. eigenvalues -- 0.14609 0.15286 0.15465 0.15652 0.15972 Alpha virt. eigenvalues -- 0.16753 0.18100 0.18736 0.21721 0.23106 Alpha virt. eigenvalues -- 0.24009 0.24359 0.28248 0.31749 0.32774 Alpha virt. eigenvalues -- 0.37690 0.45725 0.47248 0.47895 0.49194 Alpha virt. eigenvalues -- 0.50809 0.52046 0.52460 0.53114 0.53915 Alpha virt. eigenvalues -- 0.54037 0.55640 0.55853 0.56160 0.56697 Alpha virt. eigenvalues -- 0.57712 0.58708 0.60231 0.62279 0.62331 Alpha virt. eigenvalues -- 0.64264 0.69420 0.70052 0.72123 0.74561 Alpha virt. eigenvalues -- 0.75967 0.79099 0.79964 0.80488 0.80872 Alpha virt. eigenvalues -- 0.81962 0.85445 0.85679 0.86817 0.88424 Alpha virt. eigenvalues -- 0.89225 0.89548 0.90335 0.90487 0.92925 Alpha virt. eigenvalues -- 0.93887 0.95245 0.97045 0.99239 1.00037 Alpha virt. eigenvalues -- 1.01938 1.03378 1.03511 1.05272 1.09806 Alpha virt. eigenvalues -- 1.12339 1.14817 1.14942 1.18224 1.20150 Alpha virt. eigenvalues -- 1.21943 1.24882 1.28813 1.29324 1.32324 Alpha virt. eigenvalues -- 1.33186 1.36187 1.37233 1.37814 1.40220 Alpha virt. eigenvalues -- 1.40506 1.42800 1.44128 1.44447 1.45060 Alpha virt. eigenvalues -- 1.47119 1.50150 1.51727 1.54741 1.56049 Alpha virt. eigenvalues -- 1.62451 1.65050 1.70266 1.71359 1.71729 Alpha virt. eigenvalues -- 1.72608 1.74274 1.76327 1.77764 1.82298 Alpha virt. eigenvalues -- 1.82599 1.85341 1.86510 1.87800 1.88907 Alpha virt. eigenvalues -- 1.90127 1.90542 1.92129 1.93636 1.97091 Alpha virt. eigenvalues -- 1.97809 2.00954 2.02139 2.05546 2.07187 Alpha virt. eigenvalues -- 2.10124 2.10169 2.12977 2.13835 2.15197 Alpha virt. eigenvalues -- 2.19053 2.21158 2.21817 2.25596 2.26599 Alpha virt. eigenvalues -- 2.28998 2.31263 2.33353 2.33710 2.41267 Alpha virt. eigenvalues -- 2.42494 2.43647 2.49184 2.51881 2.52853 Alpha virt. eigenvalues -- 2.54600 2.58856 2.59998 2.62157 2.62552 Alpha virt. eigenvalues -- 2.65595 2.69876 2.71864 2.74946 2.81851 Alpha virt. eigenvalues -- 2.82468 2.90463 2.92565 2.95967 2.99124 Alpha virt. eigenvalues -- 3.16512 3.22606 3.35878 3.56700 3.80068 Alpha virt. eigenvalues -- 3.96939 4.01280 4.02006 4.05486 4.07998 Alpha virt. eigenvalues -- 4.17263 4.21169 4.31261 4.38372 4.40341 Alpha virt. eigenvalues -- 4.57468 4.66286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807033 0.371045 -0.030523 -0.030688 -0.030688 0.189396 2 C 0.371045 5.090634 0.367229 0.372982 0.372982 -0.033412 3 H -0.030523 0.367229 0.555629 -0.026804 -0.026804 0.002291 4 H -0.030688 0.372982 -0.026804 0.550897 -0.029615 0.001463 5 H -0.030688 0.372982 -0.026804 -0.029615 0.550897 0.001463 6 O 0.189396 -0.033412 0.002291 0.001463 0.001463 8.373773 7 C -0.004762 0.003059 -0.000004 -0.000008 -0.000008 0.184424 8 C 0.003804 0.000010 0.000002 -0.000008 -0.000008 -0.067147 9 C 0.000023 0.000001 -0.000000 -0.000000 -0.000000 0.001008 10 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000017 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 12 C -0.000003 0.000000 0.000000 0.000000 0.000000 0.000253 13 C -0.000441 -0.000025 -0.000000 -0.000000 -0.000000 0.003628 14 H -0.000312 0.000031 0.000000 0.000026 0.000026 0.009819 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 16 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 N -0.000006 0.000000 -0.000000 0.000000 0.000000 0.000004 19 O 0.000164 0.000001 0.000000 -0.000000 -0.000000 -0.000674 20 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 O 0.003274 0.000318 0.000011 -0.000003 -0.000003 -0.060959 22 H 0.370551 -0.041838 0.000172 0.005324 -0.005924 -0.032360 23 H 0.370551 -0.041838 0.000172 -0.005924 0.005324 -0.032360 7 8 9 10 11 12 1 C -0.004762 0.003804 0.000023 0.000001 0.000000 -0.000003 2 C 0.003059 0.000010 0.000001 -0.000000 0.000000 0.000000 3 H -0.000004 0.000002 -0.000000 0.000000 0.000000 0.000000 4 H -0.000008 -0.000008 -0.000000 -0.000000 0.000000 0.000000 5 H -0.000008 -0.000008 -0.000000 -0.000000 0.000000 0.000000 6 O 0.184424 -0.067147 0.001008 -0.000017 -0.000001 0.000253 7 C 4.581936 0.323855 -0.027932 0.006492 -0.000172 0.003891 8 C 0.323855 4.989876 0.442501 -0.052871 -0.029748 -0.016483 9 C -0.027932 0.442501 4.938449 0.470558 -0.019766 -0.036883 10 C 0.006492 -0.052871 0.470558 5.040643 0.472808 -0.023796 11 C -0.000172 -0.029748 -0.019766 0.472808 4.918700 0.510176 12 C 0.003891 -0.016483 -0.036883 -0.023796 0.510176 4.911520 13 C -0.047494 0.478885 -0.043223 -0.043798 -0.026998 0.481370 14 H -0.007665 -0.033995 0.003922 0.000235 0.003920 -0.037470 15 H -0.000077 0.003074 0.000461 0.003674 -0.038392 0.361871 16 H 0.000003 0.000378 0.003010 -0.034739 0.364107 -0.038399 17 H -0.000035 0.005426 -0.030254 0.342189 -0.032766 0.003840 18 N -0.022860 -0.022583 0.138616 -0.045650 0.003734 -0.000306 19 O 0.025204 -0.005299 -0.055598 0.004776 -0.000008 -0.000011 20 O -0.000063 0.001210 -0.060893 0.005758 0.000590 -0.000003 21 O 0.392361 -0.050355 -0.006900 0.000076 -0.000009 -0.000052 22 H -0.001565 0.000066 -0.000003 -0.000000 0.000000 0.000000 23 H -0.001565 0.000066 -0.000003 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000441 -0.000312 -0.000000 0.000000 -0.000000 -0.000006 2 C -0.000025 0.000031 -0.000000 0.000000 -0.000000 0.000000 3 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.000000 0.000026 -0.000000 -0.000000 0.000000 0.000000 5 H -0.000000 0.000026 -0.000000 -0.000000 0.000000 0.000000 6 O 0.003628 0.009819 -0.000001 -0.000000 0.000000 0.000004 7 C -0.047494 -0.007665 -0.000077 0.000003 -0.000035 -0.022860 8 C 0.478885 -0.033995 0.003074 0.000378 0.005426 -0.022583 9 C -0.043223 0.003922 0.000461 0.003010 -0.030254 0.138616 10 C -0.043798 0.000235 0.003674 -0.034739 0.342189 -0.045650 11 C -0.026998 0.003920 -0.038392 0.364107 -0.032766 0.003734 12 C 0.481370 -0.037470 0.361871 -0.038399 0.003840 -0.000306 13 C 5.036993 0.358742 -0.034655 0.003790 0.000140 0.004586 14 H 0.358742 0.519134 -0.003941 -0.000123 0.000006 -0.000034 15 H -0.034655 -0.003941 0.549883 -0.003984 -0.000109 0.000002 16 H 0.003790 -0.000123 -0.003984 0.543824 -0.004231 -0.000040 17 H 0.000140 0.000006 -0.000109 -0.004231 0.503650 -0.006927 18 N 0.004586 -0.000034 0.000002 -0.000040 -0.006927 6.369375 19 O -0.000038 0.000013 -0.000000 0.000000 0.000120 0.170192 20 O -0.000015 0.000000 -0.000000 -0.000001 0.017303 0.195083 21 O 0.003961 0.000100 0.000000 -0.000000 0.000011 0.027640 22 H 0.000020 0.000023 -0.000000 0.000000 -0.000000 -0.000001 23 H 0.000020 0.000023 -0.000000 0.000000 -0.000000 -0.000001 19 20 21 22 23 1 C 0.000164 0.000000 0.003274 0.370551 0.370551 2 C 0.000001 0.000000 0.000318 -0.041838 -0.041838 3 H 0.000000 0.000000 0.000011 0.000172 0.000172 4 H -0.000000 -0.000000 -0.000003 0.005324 -0.005924 5 H -0.000000 -0.000000 -0.000003 -0.005924 0.005324 6 O -0.000674 -0.000000 -0.060959 -0.032360 -0.032360 7 C 0.025204 -0.000063 0.392361 -0.001565 -0.001565 8 C -0.005299 0.001210 -0.050355 0.000066 0.000066 9 C -0.055598 -0.060893 -0.006900 -0.000003 -0.000003 10 C 0.004776 0.005758 0.000076 -0.000000 -0.000000 11 C -0.000008 0.000590 -0.000009 0.000000 0.000000 12 C -0.000011 -0.000003 -0.000052 0.000000 0.000000 13 C -0.000038 -0.000015 0.003961 0.000020 0.000020 14 H 0.000013 0.000000 0.000100 0.000023 0.000023 15 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 H 0.000000 -0.000001 -0.000000 0.000000 0.000000 17 H 0.000120 0.017303 0.000011 -0.000000 -0.000000 18 N 0.170192 0.195083 0.027640 -0.000001 -0.000001 19 O 8.562813 -0.057051 -0.412949 0.000030 0.000030 20 O -0.057051 8.302352 -0.000687 0.000000 0.000000 21 O -0.412949 -0.000687 8.489765 0.004172 0.004172 22 H 0.000030 0.000000 0.004172 0.583379 -0.042749 23 H 0.000030 0.000000 0.004172 -0.042749 0.583379 Mulliken charges: 1 1 C -0.018418 2 C -0.461178 3 H 0.158626 4 H 0.162358 5 H 0.162358 6 O -0.540590 7 C 0.592984 8 C 0.029346 9 C 0.282906 10 C -0.146339 11 C -0.126174 12 C -0.119516 13 C -0.175450 14 H 0.187516 15 H 0.162194 16 H 0.166405 17 H 0.201636 18 N 0.189175 19 O -0.231715 20 O -0.403584 21 O -0.393945 22 H 0.160702 23 H 0.160702 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302987 2 C 0.022163 6 O -0.540590 7 C 0.592984 8 C 0.029346 9 C 0.282906 10 C 0.055297 11 C 0.040232 12 C 0.042678 13 C 0.012066 18 N 0.189175 19 O -0.231715 20 O -0.403584 21 O -0.393945 Electronic spatial extent (au): = 3306.0839 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.4243 Y= -1.9821 Z= -0.0000 Tot= 6.7232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.9642 YY= -60.7223 ZZ= -79.7892 XY= -0.1987 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.1390 YY= 17.1029 ZZ= -1.9639 XY= -0.1987 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 61.2331 YYY= -2.5083 ZZZ= -0.0000 XYY= 25.5298 XXY= 15.1427 XXZ= 0.0000 XZZ= -8.2294 YZZ= 13.0332 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1911.2765 YYYY= -2093.7352 ZZZZ= -86.6286 XXXY= -455.0373 XXXZ= 0.0000 YYYX= -317.8044 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -654.2289 XXZZ= -295.1602 YYZZ= -441.0728 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -122.3466 N-N= 8.535830997036D+02 E-N=-3.350007035626D+03 KE= 6.965535836084D+02 Symmetry A' KE= 6.693078705704D+02 Symmetry A" KE= 2.724571303806D+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 -0.015959265 -0.000000000 -0.006616144 2 6 -0.013390601 -0.000000000 -0.018577913 3 1 0.002994114 0.000000000 0.000056884 4 1 -0.000790673 0.001413305 0.003989600 5 1 -0.000790673 -0.001413305 0.003989600 6 8 -0.020774088 -0.000000000 -0.032462784 7 6 0.098119601 0.000000000 -0.014742045 8 6 0.017624265 0.000000000 0.029072986 9 6 0.002531476 0.000000000 -0.014934139 10 6 0.001299461 -0.000000000 0.013532909 11 6 0.025831411 0.000000000 0.007361099 12 6 0.019233270 0.000000000 -0.012717812 13 6 -0.013160251 -0.000000000 -0.020722428 14 1 0.002462471 0.000000000 -0.005090846 15 1 0.002798252 0.000000000 -0.001702127 16 1 0.003902189 0.000000000 -0.000134766 17 1 0.005739329 0.000000000 0.003573943 18 7 0.038101751 0.000000000 -0.094355968 19 8 -0.124282711 0.000000000 -0.225279851 20 8 -0.003111905 -0.000000000 0.114390341 21 8 -0.026888848 -0.000000000 0.283451950 22 1 -0.000744288 -0.000891620 -0.006041243 23 1 -0.000744288 0.000891620 -0.006041243 ------------------------------------------------------------------- Cartesian Forces: Max 0.283451950 RMS 0.051992082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.608865109 RMS 0.130570996 Search for a local minimum. Step number 1 out of a maximum of 116 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 0.00237 0.00237 0.00281 Eigenvalues --- 0.00369 0.00369 0.01273 0.01314 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05007 0.05720 0.05720 0.05774 Eigenvalues --- 0.10955 0.13589 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22065 0.22492 0.24485 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.30367 0.32377 0.32377 Eigenvalues --- 0.34570 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38497 0.38661 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.74643 0.80350 RFO step: Lambda=-1.21276488D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.20720556 RMS(Int)= 0.01209072 Iteration 2 RMS(Cart)= 0.04678966 RMS(Int)= 0.00053567 Iteration 3 RMS(Cart)= 0.00106609 RMS(Int)= 0.00002317 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00002317 ClnCor: largest displacement from symmetrization is 4.86D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01054 0.00000 -0.00234 -0.00234 2.90784 R2 2.83459 -0.03749 0.00000 -0.00810 -0.00810 2.82649 R3 2.05980 0.00239 0.00000 0.00051 0.00051 2.06031 R4 2.05980 0.00239 0.00000 0.00051 0.00051 2.06031 R5 2.05980 0.00284 0.00000 0.00060 0.00060 2.06041 R6 2.05980 0.00286 0.00000 0.00061 0.00061 2.06041 R7 2.05980 0.00286 0.00000 0.00061 0.00061 2.06041 R8 2.83459 -0.06984 0.00000 -0.01509 -0.01509 2.81950 R9 2.91018 0.08883 0.00000 0.01969 0.01969 2.92986 R10 2.40940 -0.20463 0.00000 -0.03467 -0.03467 2.37473 R11 2.69191 0.30576 0.00000 0.06283 0.06289 2.75480 R12 2.69191 0.01772 0.00000 0.00391 0.00394 2.69586 R13 2.69191 0.00882 0.00000 0.00208 0.00210 2.69402 R14 2.87238 0.06550 0.00000 0.01434 0.01434 2.88672 R15 2.69191 -0.07038 0.00000 -0.01463 -0.01466 2.67725 R16 2.05980 -0.00456 0.00000 -0.00097 -0.00097 2.05883 R17 2.69191 -0.10408 0.00000 -0.02178 -0.02183 2.67008 R18 2.05980 -0.00363 0.00000 -0.00077 -0.00077 2.05903 R19 2.69191 -0.06757 0.00000 -0.01404 -0.01406 2.67785 R20 2.05980 -0.00323 0.00000 -0.00069 -0.00069 2.05911 R21 2.05980 -0.00456 0.00000 -0.00097 -0.00097 2.05883 R22 2.37728 -0.19227 0.00000 -0.03166 -0.03166 2.34562 R23 2.79679 -0.11190 0.00000 -0.02384 -0.02384 2.77296 A1 1.91063 -0.01379 0.00000 -0.00320 -0.00320 1.90744 A2 1.91063 0.00805 0.00000 0.00195 0.00195 1.91258 A3 1.91063 0.00805 0.00000 0.00195 0.00195 1.91258 A4 1.91063 0.00091 0.00000 0.00013 0.00013 1.91076 A5 1.91063 0.00091 0.00000 0.00013 0.00013 1.91076 A6 1.91063 -0.00412 0.00000 -0.00095 -0.00096 1.90968 A7 1.91063 -0.00309 0.00000 -0.00076 -0.00076 1.90988 A8 1.91063 0.00438 0.00000 0.00106 0.00106 1.91170 A9 1.91063 0.00438 0.00000 0.00106 0.00106 1.91170 A10 1.91063 -0.00115 0.00000 -0.00029 -0.00029 1.91035 A11 1.91063 -0.00115 0.00000 -0.00029 -0.00029 1.91035 A12 1.91063 -0.00337 0.00000 -0.00080 -0.00080 1.90983 A13 2.09440 -0.03685 0.00000 -0.00836 -0.00836 2.08603 A14 2.09440 -0.20639 0.00000 -0.04684 -0.04684 2.04755 A15 2.09440 -0.13530 0.00000 -0.03071 -0.03071 2.06369 A16 2.09440 0.34169 0.00000 0.07755 0.07755 2.17194 A17 2.09440 0.60887 0.00000 0.13775 0.13770 2.23210 A18 2.09440 -0.48679 0.00000 -0.11090 -0.11095 1.98344 A19 2.09440 -0.12207 0.00000 -0.02685 -0.02675 2.06765 A20 2.09440 -0.10147 0.00000 -0.02219 -0.02211 2.07229 A21 2.09440 0.59485 0.00000 0.13458 0.13454 2.22893 A22 2.09440 -0.49338 0.00000 -0.11239 -0.11243 1.98196 A23 2.09440 0.11481 0.00000 0.02641 0.02640 2.12079 A24 2.09440 -0.06254 0.00000 -0.01445 -0.01444 2.07995 A25 2.09440 -0.05227 0.00000 -0.01196 -0.01196 2.08244 A26 2.09440 -0.00637 0.00000 -0.00269 -0.00279 2.09161 A27 2.09440 0.00172 0.00000 0.00099 0.00104 2.09543 A28 2.09440 0.00466 0.00000 0.00170 0.00175 2.09615 A29 2.09440 -0.00609 0.00000 -0.00261 -0.00269 2.09170 A30 2.09440 0.00359 0.00000 0.00144 0.00148 2.09587 A31 2.09440 0.00251 0.00000 0.00118 0.00122 2.09561 A32 2.09440 0.12120 0.00000 0.02793 0.02794 2.12234 A33 2.09440 -0.06405 0.00000 -0.01480 -0.01481 2.07959 A34 2.09440 -0.05715 0.00000 -0.01313 -0.01314 2.08126 A35 2.09440 0.29330 0.00000 0.06656 0.06656 2.16096 A36 2.09440 -0.18016 0.00000 -0.04089 -0.04089 2.05351 A37 2.09440 -0.11314 0.00000 -0.02568 -0.02568 2.06872 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00062 0.00000 -0.00016 -0.00016 -1.04736 D3 1.04720 0.00062 0.00000 0.00016 0.00016 1.04736 D4 1.04720 0.00240 0.00000 0.00061 0.00061 1.04781 D5 3.14159 0.00178 0.00000 0.00045 0.00045 -3.14114 D6 -1.04720 0.00302 0.00000 0.00077 0.00077 -1.04642 D7 -1.04720 -0.00240 0.00000 -0.00061 -0.00061 -1.04781 D8 1.04720 -0.00302 0.00000 -0.00077 -0.00077 1.04642 D9 3.14159 -0.00178 0.00000 -0.00045 -0.00045 3.14114 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04720 0.00197 0.00000 0.00050 0.00051 -1.04669 D12 1.04720 -0.00197 0.00000 -0.00050 -0.00051 1.04669 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.608865 0.000450 NO RMS Force 0.130571 0.000300 NO Maximum Displacement 1.307605 0.001800 NO RMS Displacement 0.248857 0.001200 NO Predicted change in Energy=-3.903501D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047617 0.000000 0.119556 2 6 0 -0.197068 -0.000000 1.651045 3 1 0 0.791085 -0.000000 2.111860 4 1 0 -0.743690 0.889992 1.963966 5 1 0 -0.743690 -0.889992 1.963966 6 8 0 -1.404718 -0.000000 -0.509283 7 6 0 -1.525915 -0.000000 -1.996368 8 6 0 -2.956684 -0.000000 -2.593609 9 6 0 -3.339704 -0.000000 -4.000171 10 6 0 -4.725924 -0.000000 -4.332984 11 6 0 -5.727936 -0.000000 -3.331422 12 6 0 -5.358738 -0.000000 -1.967563 13 6 0 -3.988055 -0.000000 -1.608002 14 1 0 -3.714376 -0.000000 -0.553449 15 1 0 -6.126106 -0.000000 -1.193965 16 1 0 -6.780629 -0.000000 -3.612571 17 1 0 -5.020230 -0.000000 -5.381967 18 7 0 -2.419131 0.000000 -5.219216 19 8 0 -1.179872 0.000000 -5.148957 20 8 0 -3.045859 0.000000 -6.546030 21 8 0 -0.470805 0.000000 -2.678949 22 1 0 0.498508 -0.889900 -0.194309 23 1 0 0.498508 0.889900 -0.194309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538764 0.000000 3 H 2.161642 1.090320 0.000000 4 H 2.162973 1.090321 1.780307 0.000000 5 H 2.162973 1.090321 1.780307 1.779984 0.000000 6 O 1.495714 2.474961 3.419348 2.710352 2.710352 7 C 2.581182 3.881939 4.716569 4.133789 4.133789 8 C 3.977930 5.062861 6.015580 5.144017 5.144017 9 C 5.273517 6.466251 7.377014 6.565235 6.565235 10 C 6.458457 7.504608 8.483714 7.503457 7.503457 11 C 6.646447 7.444157 8.492758 7.326386 7.326386 12 C 5.706493 6.303741 7.379838 6.127615 6.127615 13 C 4.302500 4.999296 6.056199 4.906827 4.906827 14 H 3.728009 4.151053 5.234792 3.994301 3.994301 15 H 6.218791 6.576289 7.666551 6.303572 6.303572 16 H 7.698196 8.429052 9.492100 8.266468 8.266468 17 H 7.415769 8.527962 9.483081 8.546556 8.546556 18 N 5.841794 7.220667 8.003134 7.429488 7.429488 19 O 5.388806 6.870657 7.523572 7.181645 7.181645 20 O 7.308864 8.677998 9.470016 8.860706 8.860706 21 O 2.830321 4.338637 4.954212 4.735315 4.735315 22 H 1.090269 2.163580 2.489164 3.060919 2.490223 23 H 1.090269 2.163580 2.489164 2.490223 3.060919 6 7 8 9 10 6 O 0.000000 7 C 1.492016 0.000000 8 C 2.598655 1.550417 0.000000 9 C 3.991299 2.702787 1.457780 0.000000 10 C 5.064692 3.962301 2.481056 1.425612 0.000000 11 C 5.162817 4.409007 2.867788 2.480095 1.416740 12 C 4.214363 3.832931 2.482297 2.864959 2.448606 13 C 2.807279 2.492581 1.426586 2.478474 2.823115 14 H 2.310080 2.621331 2.176316 3.467026 3.912559 15 H 4.770775 4.669647 3.464714 3.954595 3.437142 16 H 6.207320 5.497648 3.957378 3.462686 2.177339 17 H 6.067535 4.865441 3.468885 2.175667 1.089487 18 N 4.817935 3.344336 2.680070 1.527588 2.471175 19 O 4.645119 3.171524 3.112373 2.446341 3.638722 20 O 6.255850 4.796838 3.953428 2.562761 2.778524 21 O 2.362126 1.256652 2.487343 3.158514 4.565290 22 H 2.124476 2.852653 4.299641 5.477991 6.724228 23 H 2.124476 2.852653 4.299641 5.477991 6.724228 11 12 13 14 15 11 C 0.000000 12 C 1.412947 0.000000 13 C 2.448951 1.417059 0.000000 14 H 3.430971 2.168789 1.089487 0.000000 15 H 2.174227 1.089636 2.177772 2.495337 0.000000 16 H 1.089591 2.174357 3.437553 4.331298 2.505605 17 H 2.169235 3.431143 3.912569 5.001984 4.331549 18 N 3.809456 4.383439 3.937307 4.842215 5.472139 19 O 4.897786 5.252065 4.519320 5.248086 6.333024 20 O 4.186555 5.129500 5.027112 6.029755 6.175154 21 O 5.297466 4.939429 3.676680 3.877951 5.847017 22 H 7.028656 6.184147 4.787452 4.320798 6.758458 23 H 7.028656 6.184147 4.787452 4.320798 6.758458 16 17 18 19 20 16 H 0.000000 17 H 2.495950 0.000000 18 N 4.648008 2.606186 0.000000 19 O 5.807664 3.847420 1.241248 0.000000 20 O 4.749073 2.291983 1.467387 2.331034 0.000000 21 O 6.378521 5.291840 3.201395 2.569770 4.645990 22 H 8.090876 7.626283 5.878284 5.306357 7.327948 23 H 8.090876 7.626283 5.878284 5.306357 7.327948 21 22 23 21 O 0.000000 22 H 2.811570 0.000000 23 H 2.811570 1.779800 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 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 2.976535 2.173236 0.000000 2 6 0 4.486980 1.879381 0.000000 3 1 0 5.039329 2.819438 0.000000 4 1 0 4.746714 1.305575 0.889992 5 1 0 4.746714 1.305575 -0.889992 6 8 0 2.221968 0.881807 0.000000 7 6 0 0.730089 0.902024 0.000000 8 6 0 0.000000 -0.465735 -0.000000 9 6 0 -1.436520 -0.713791 -0.000000 10 6 0 -1.899151 -2.062251 -0.000000 11 6 0 -0.997013 -3.154633 -0.000000 12 6 0 0.395687 -2.916292 -0.000000 13 6 0 0.883474 -1.585833 -0.000000 14 1 0 1.959210 -1.413281 -0.000000 15 1 0 1.093114 -3.753491 -0.000000 16 1 0 -1.376618 -4.175959 -0.000000 17 1 0 -2.971296 -2.255864 -0.000000 18 7 0 -2.562879 0.318121 0.000000 19 8 0 -2.375543 1.545151 0.000000 20 8 0 -3.943096 -0.180101 0.000000 21 8 0 0.150527 2.017049 0.000000 22 1 0 2.715816 2.746637 -0.889900 23 1 0 2.715816 2.746637 0.889900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0653715 0.4242469 0.3045881 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 837.6582789464 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 4.63D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556256/Gau-3899.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978762 0.000000 0.000000 0.205000 Ang= 23.66 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.849650118 A.U. after 18 cycles NFock= 18 Conv=0.36D-08 -V/T= 2.0114 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 -0.013321548 -0.000000000 -0.007241352 2 6 -0.011057766 -0.000000000 -0.018800401 3 1 0.002612570 0.000000000 0.000275203 4 1 -0.001005141 0.001346486 0.003737573 5 1 -0.001005141 -0.001346486 0.003737573 6 8 -0.012816803 0.000000000 -0.043135885 7 6 0.080380951 0.000000000 -0.003475686 8 6 0.008848228 -0.000000000 0.019281665 9 6 -0.006526249 -0.000000000 -0.002306446 10 6 0.004210270 -0.000000000 0.012338941 11 6 0.019877424 0.000000000 0.006560360 12 6 0.012054565 0.000000000 -0.012633468 13 6 -0.010198263 0.000000000 -0.019560771 14 1 0.002372122 0.000000000 -0.005805172 15 1 0.002589703 0.000000000 -0.001358185 16 1 0.003530120 0.000000000 -0.000815314 17 1 0.006621367 0.000000000 0.003468245 18 7 -0.002013512 0.000000000 -0.090705569 19 8 -0.059289167 -0.000000000 0.003941559 20 8 0.040967698 -0.000000000 0.117755795 21 8 -0.066247620 -0.000000000 0.046410656 22 1 -0.000291904 -0.000774998 -0.005834660 23 1 -0.000291904 0.000774999 -0.005834660 ------------------------------------------------------------------- Cartesian Forces: Max 0.117755795 RMS 0.025588163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123972518 RMS 0.020224164 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.30D-01 DEPred=-3.90D-01 R= 3.32D-01 Trust test= 3.32D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00277 Eigenvalues --- 0.00369 0.00369 0.01269 0.01290 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05022 0.05710 0.05720 0.05762 Eigenvalues --- 0.10944 0.13577 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22055 0.22569 0.24454 0.24939 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28472 Eigenvalues --- 0.28517 0.30316 0.32188 0.32377 0.34210 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.37532 Eigenvalues --- 0.38441 0.41452 0.41716 0.41790 0.41790 Eigenvalues --- 0.72371 0.79090 4.42404 RFO step: Lambda=-1.74350866D-01 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.58231. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.17924679 RMS(Int)= 0.00762773 Iteration 2 RMS(Cart)= 0.01219114 RMS(Int)= 0.00007662 Iteration 3 RMS(Cart)= 0.00007910 RMS(Int)= 0.00006387 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006387 ClnCor: largest displacement from symmetrization is 7.05D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90784 -0.00998 -0.00136 -0.01725 -0.01861 2.88923 R2 2.82649 -0.03470 -0.00472 -0.05490 -0.05961 2.76688 R3 2.06031 0.00217 0.00030 0.00325 0.00355 2.06386 R4 2.06031 0.00217 0.00030 0.00325 0.00355 2.06386 R5 2.06041 0.00248 0.00035 0.00372 0.00408 2.06448 R6 2.06041 0.00268 0.00035 0.00402 0.00437 2.06478 R7 2.06041 0.00268 0.00035 0.00402 0.00437 2.06478 R8 2.81950 -0.07588 -0.00879 -0.12044 -0.12923 2.69027 R9 2.92986 -0.03288 0.01146 -0.05979 -0.04833 2.88154 R10 2.37473 -0.08083 -0.02019 -0.05685 -0.07704 2.29769 R11 2.75480 -0.02968 0.03662 -0.05497 -0.01831 2.73649 R12 2.69586 -0.02206 0.00230 -0.03062 -0.02830 2.66756 R13 2.69402 -0.02853 0.00122 -0.03918 -0.03796 2.65606 R14 2.88672 -0.03699 0.00835 -0.06423 -0.05588 2.83085 R15 2.67725 -0.02296 -0.00854 -0.02805 -0.03662 2.64063 R16 2.05883 -0.00513 -0.00057 -0.00774 -0.00830 2.05053 R17 2.67008 -0.02073 -0.01271 -0.02344 -0.03619 2.63390 R18 2.05903 -0.00320 -0.00045 -0.00480 -0.00525 2.05378 R19 2.67785 -0.02079 -0.00819 -0.02505 -0.03324 2.64461 R20 2.05911 -0.00279 -0.00040 -0.00418 -0.00458 2.05454 R21 2.05883 -0.00502 -0.00056 -0.00758 -0.00814 2.05069 R22 2.34562 -0.05897 -0.01843 -0.03537 -0.05381 2.29181 R23 2.77296 -0.12397 -0.01388 -0.18792 -0.20180 2.57116 A1 1.90744 -0.01307 -0.00186 -0.02704 -0.02878 1.87866 A2 1.91258 0.00770 0.00113 0.01940 0.02036 1.93294 A3 1.91258 0.00770 0.00113 0.01940 0.02036 1.93294 A4 1.91076 0.00080 0.00008 -0.00216 -0.00192 1.90885 A5 1.91076 0.00080 0.00008 -0.00216 -0.00192 1.90885 A6 1.90968 -0.00394 -0.00056 -0.00744 -0.00834 1.90134 A7 1.90988 -0.00292 -0.00044 -0.00760 -0.00802 1.90186 A8 1.91170 0.00421 0.00062 0.01051 0.01109 1.92279 A9 1.91170 0.00421 0.00062 0.01051 0.01109 1.92279 A10 1.91035 -0.00116 -0.00017 -0.00330 -0.00344 1.90691 A11 1.91035 -0.00116 -0.00017 -0.00330 -0.00344 1.90691 A12 1.90983 -0.00319 -0.00047 -0.00683 -0.00739 1.90245 A13 2.08603 -0.03519 -0.00487 -0.06634 -0.07121 2.01483 A14 2.04755 -0.03739 -0.02728 -0.06823 -0.09550 1.95205 A15 2.06369 0.01515 -0.01788 0.03060 0.01272 2.07641 A16 2.17194 0.02224 0.04516 0.03763 0.08279 2.25473 A17 2.23210 0.00502 0.08019 0.00100 0.08115 2.31325 A18 1.98344 0.00094 -0.06461 0.00800 -0.05664 1.92680 A19 2.06765 -0.00597 -0.01558 -0.00900 -0.02451 2.04313 A20 2.07229 0.00766 -0.01287 0.01634 0.00350 2.07579 A21 2.22893 0.00245 0.07834 -0.00356 0.07477 2.30370 A22 1.98196 -0.01012 -0.06547 -0.01278 -0.07827 1.90369 A23 2.12079 -0.00141 0.01537 -0.00379 0.01155 2.13234 A24 2.07995 -0.00489 -0.00841 -0.01174 -0.02013 2.05982 A25 2.08244 0.00630 -0.00696 0.01553 0.00858 2.09102 A26 2.09161 -0.00147 -0.00162 -0.00445 -0.00614 2.08547 A27 2.09543 -0.00101 0.00061 -0.00203 -0.00139 2.09404 A28 2.09615 0.00248 0.00102 0.00648 0.00753 2.10368 A29 2.09170 -0.00173 -0.00157 -0.00469 -0.00630 2.08540 A30 2.09587 0.00177 0.00086 0.00455 0.00543 2.10130 A31 2.09561 -0.00004 0.00071 0.00014 0.00087 2.09648 A32 2.12234 0.00291 0.01627 0.00560 0.02190 2.14424 A33 2.07959 -0.00532 -0.00862 -0.01221 -0.02084 2.05875 A34 2.08126 0.00241 -0.00765 0.00661 -0.00106 2.08020 A35 2.16096 0.00085 0.03876 -0.00234 0.03642 2.19738 A36 2.05351 -0.01880 -0.02381 -0.03327 -0.05708 1.99643 A37 2.06872 0.01795 -0.01495 0.03561 0.02066 2.08938 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04736 -0.00063 -0.00009 -0.00227 -0.00240 -1.04976 D3 1.04736 0.00063 0.00009 0.00227 0.00240 1.04976 D4 1.04781 0.00234 0.00036 0.00740 0.00790 1.05571 D5 -3.14114 0.00170 0.00026 0.00512 0.00550 -3.13564 D6 -1.04642 0.00297 0.00045 0.00967 0.01030 -1.03612 D7 -1.04781 -0.00234 -0.00036 -0.00740 -0.00790 -1.05571 D8 1.04642 -0.00297 -0.00045 -0.00967 -0.01030 1.03612 D9 3.14114 -0.00170 -0.00026 -0.00512 -0.00550 3.13564 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04669 0.00192 0.00029 0.00588 0.00625 -1.04044 D12 1.04669 -0.00192 -0.00029 -0.00588 -0.00625 1.04044 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.123973 0.000450 NO RMS Force 0.020224 0.000300 NO Maximum Displacement 0.561474 0.001800 NO RMS Displacement 0.176905 0.001200 NO Predicted change in Energy=-1.260264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157122 -0.000000 0.086679 2 6 0 -0.419708 -0.000000 1.592875 3 1 0 0.537103 -0.000000 2.120149 4 1 0 -0.987364 0.889544 1.876300 5 1 0 -0.987364 -0.889544 1.876300 6 8 0 -1.455519 -0.000000 -0.590043 7 6 0 -1.403664 -0.000000 -2.012729 8 6 0 -2.797416 -0.000000 -2.631279 9 6 0 -3.259486 -0.000000 -4.003670 10 6 0 -4.642248 -0.000000 -4.255610 11 6 0 -5.586295 -0.000000 -3.225372 12 6 0 -5.155323 -0.000000 -1.899876 13 6 0 -3.783822 -0.000000 -1.621502 14 1 0 -3.453651 -0.000000 -0.587770 15 1 0 -5.877053 -0.000000 -1.086771 16 1 0 -6.647263 -0.000000 -3.460979 17 1 0 -4.972029 -0.000000 -5.289376 18 7 0 -2.524109 0.000000 -5.308770 19 8 0 -1.319131 0.000000 -5.446077 20 8 0 -3.327940 0.000000 -6.406535 21 8 0 -0.319167 0.000000 -2.562494 22 1 0 0.404962 -0.888794 -0.208090 23 1 0 0.404962 0.888794 -0.208090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528913 0.000000 3 H 2.148708 1.092477 0.000000 4 H 2.164101 1.092635 1.781783 0.000000 5 H 2.164101 1.092635 1.781783 1.779088 0.000000 6 O 1.464168 2.416202 3.363879 2.663325 2.663325 7 C 2.441594 3.737452 4.565880 4.011126 4.011126 8 C 3.789255 4.847368 5.804747 4.938202 4.938202 9 C 5.133773 6.275799 7.205224 6.366151 6.366151 10 C 6.242742 7.213503 8.214377 7.193732 7.193732 11 C 6.359685 7.064639 8.128382 6.925929 6.925929 12 C 5.378514 5.884332 6.968810 5.694091 5.694091 13 C 4.008845 4.652901 5.715798 4.565751 4.565751 14 H 3.364816 3.736311 4.822752 3.597985 3.597985 15 H 5.839057 6.079730 7.171173 5.786201 5.786201 16 H 7.396472 8.020217 9.097478 7.830216 7.830216 17 H 7.217015 8.251606 9.233180 8.247166 8.247166 18 N 5.891817 7.215346 8.034915 7.401223 7.401223 19 O 5.653464 7.096182 7.790596 7.383668 7.383668 20 O 7.226059 8.511661 9.361779 8.653030 8.653030 21 O 2.654125 4.156585 4.760289 4.576098 4.576098 22 H 1.092146 2.171062 2.495619 3.073392 2.506642 23 H 1.092146 2.171062 2.495619 2.506642 3.073392 6 7 8 9 10 6 O 0.000000 7 C 1.423631 0.000000 8 C 2.442813 1.524844 0.000000 9 C 3.860978 2.721750 1.448090 0.000000 10 C 4.857121 3.939409 2.458019 1.405527 0.000000 11 C 4.899823 4.354871 2.851454 2.453526 1.397360 12 C 3.924821 3.753356 2.468740 2.831987 2.410960 13 C 2.546548 2.412097 1.411612 2.439191 2.770455 14 H 1.998133 2.496588 2.146294 3.421415 3.855622 15 H 4.449348 4.568216 3.445238 3.919178 3.400924 16 H 5.932662 5.439922 3.938238 3.430969 2.156739 17 H 5.869377 4.844548 3.434301 2.141459 1.085094 18 N 4.838210 3.481277 2.691404 1.498020 2.365515 19 O 4.857949 3.434389 3.179373 2.417750 3.529918 20 O 6.110446 4.796704 3.812350 2.403840 2.520691 21 O 2.276370 1.215886 2.479204 3.274517 4.642809 22 H 2.096958 2.705144 4.113032 5.350193 6.530445 23 H 2.096958 2.705144 4.113032 5.350193 6.530445 11 12 13 14 15 11 C 0.000000 12 C 1.393799 0.000000 13 C 2.412738 1.399467 0.000000 14 H 3.391919 2.148793 1.085180 0.000000 15 H 2.158275 1.087214 2.160451 2.474243 0.000000 16 H 1.086814 2.159381 3.403376 4.295869 2.496014 17 H 2.153471 3.394452 3.855533 4.940706 4.298948 18 N 3.703718 4.306257 3.896515 4.811642 5.391429 19 O 4.810428 5.224166 4.549953 5.306536 6.306996 20 O 3.901277 4.863055 4.806700 5.820123 5.898971 21 O 5.308676 4.881339 3.590168 3.704663 5.750465 22 H 6.766765 5.879530 4.509280 3.977814 6.405134 23 H 6.766765 5.879530 4.509280 3.977814 6.405134 16 17 18 19 20 16 H 0.000000 17 H 2.479807 0.000000 18 N 4.518266 2.447997 0.000000 19 O 5.685913 3.656258 1.212776 0.000000 20 O 4.437815 1.987731 1.360600 2.226611 0.000000 21 O 6.391563 5.393052 3.521903 3.052044 4.881533 22 H 7.816976 7.451273 5.948643 5.585603 7.290078 23 H 7.816976 7.451273 5.948643 5.585603 7.290078 21 22 23 21 O 0.000000 22 H 2.618690 0.000000 23 H 2.618690 1.777588 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 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 2.848719 2.189569 -0.000000 2 6 0 4.339611 1.850722 0.000000 3 1 0 4.914864 2.779479 0.000000 4 1 0 4.593800 1.269386 0.889544 5 1 0 4.593800 1.269386 -0.889544 6 8 0 2.106840 0.927269 0.000000 7 6 0 0.688632 1.051410 -0.000000 8 6 0 0.000000 -0.309080 0.000000 9 6 0 -1.394115 -0.700756 -0.000000 10 6 0 -1.716052 -2.068916 0.000000 11 6 0 -0.735158 -3.064136 0.000000 12 6 0 0.610540 -2.701133 0.000000 13 6 0 0.958305 -1.345565 0.000000 14 1 0 2.007491 -1.068393 0.000000 15 1 0 1.385888 -3.463281 0.000000 16 1 0 -1.024418 -4.111749 0.000000 17 1 0 -2.765252 -2.345697 0.000000 18 7 0 -2.660127 0.100042 -0.000000 19 8 0 -2.735974 1.310444 -0.000000 20 8 0 -3.797351 -0.646919 -0.000000 21 8 0 0.194732 2.162464 -0.000000 22 1 0 2.582917 2.765917 -0.888794 23 1 0 2.582917 2.765917 0.888794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1457556 0.4331596 0.3155778 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 854.1186577613 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 3.96D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556256/Gau-3899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999590 -0.000000 -0.000000 -0.028636 Ang= -3.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.889366543 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0100 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 -0.008631561 -0.000000000 0.001146802 2 6 -0.003004476 0.000000000 -0.011016702 3 1 0.000713338 -0.000000000 0.001701979 4 1 -0.000227119 0.000655353 0.002174531 5 1 -0.000227119 -0.000655353 0.002174531 6 8 0.006485847 0.000000000 -0.026750600 7 6 0.025922435 0.000000000 0.014317191 8 6 0.002996879 -0.000000000 0.007172411 9 6 -0.006852766 -0.000000000 0.004686802 10 6 -0.007404516 -0.000000000 0.009507660 11 6 0.005696599 0.000000000 0.003294118 12 6 0.002818093 0.000000000 -0.003931327 13 6 -0.012681966 -0.000000000 -0.006713972 14 1 -0.002136095 0.000000000 -0.005263030 15 1 0.001279063 0.000000000 0.000100563 16 1 0.001054015 0.000000000 -0.000990202 17 1 0.002746164 -0.000000000 0.005206193 18 7 -0.042571988 0.000000000 -0.077519722 19 8 -0.003013275 -0.000000000 0.021147564 20 8 0.056761769 0.000000000 0.069832367 21 8 -0.020502648 -0.000000000 -0.003691866 22 1 0.000389664 -0.000000992 -0.003292645 23 1 0.000389664 0.000000992 -0.003292645 ------------------------------------------------------------------- Cartesian Forces: Max 0.077519722 RMS 0.016726659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089876787 RMS 0.015097979 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.97D-02 DEPred=-1.26D-02 R= 3.15D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.1017D+00 Trust test= 3.15D+00 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00274 Eigenvalues --- 0.00369 0.00369 0.01264 0.01279 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05154 0.05603 0.05630 0.05725 Eigenvalues --- 0.10891 0.13466 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16056 0.21529 Eigenvalues --- 0.22001 0.22062 0.23848 0.24486 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25906 0.27478 Eigenvalues --- 0.28546 0.29377 0.32277 0.32438 0.34706 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35397 0.38272 Eigenvalues --- 0.38579 0.41307 0.41786 0.41790 0.46965 Eigenvalues --- 0.76143 0.82152 1.27109 RFO step: Lambda=-3.03781004D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.14261. Iteration 1 RMS(Cart)= 0.06035195 RMS(Int)= 0.00289573 Iteration 2 RMS(Cart)= 0.00323743 RMS(Int)= 0.00005308 Iteration 3 RMS(Cart)= 0.00001667 RMS(Int)= 0.00005184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005184 ClnCor: largest displacement from symmetrization is 1.02D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88923 -0.00442 -0.00265 -0.00911 -0.01177 2.87746 R2 2.76688 -0.01421 -0.00850 -0.02465 -0.03315 2.73373 R3 2.06386 0.00109 0.00051 0.00202 0.00252 2.06638 R4 2.06386 0.00109 0.00051 0.00202 0.00252 2.06638 R5 2.06448 0.00145 0.00058 0.00289 0.00348 2.06796 R6 2.06478 0.00122 0.00062 0.00210 0.00272 2.06751 R7 2.06478 0.00122 0.00062 0.00210 0.00272 2.06751 R8 2.69027 -0.03698 -0.01843 -0.06898 -0.08741 2.60286 R9 2.88154 -0.00957 -0.00689 0.01931 0.01242 2.89396 R10 2.29769 -0.01662 -0.01099 -0.01575 -0.02673 2.27096 R11 2.73649 -0.03161 -0.00261 0.00160 -0.00097 2.73553 R12 2.66756 -0.00199 -0.00404 0.01287 0.00887 2.67643 R13 2.65606 -0.00340 -0.00541 0.01193 0.00652 2.66258 R14 2.83085 -0.00624 -0.00797 0.02678 0.01882 2.84966 R15 2.64063 -0.00480 -0.00522 -0.01054 -0.01580 2.62482 R16 2.05053 -0.00579 -0.00118 -0.01365 -0.01484 2.03569 R17 2.63390 -0.00377 -0.00516 -0.01620 -0.02141 2.61249 R18 2.05378 -0.00081 -0.00075 -0.00075 -0.00150 2.05228 R19 2.64461 -0.00502 -0.00474 -0.01197 -0.01671 2.62790 R20 2.05454 -0.00077 -0.00065 -0.00085 -0.00150 2.05303 R21 2.05069 -0.00566 -0.00116 -0.01336 -0.01452 2.03617 R22 2.29181 -0.00539 -0.00767 -0.00673 -0.01440 2.27741 R23 2.57116 -0.08988 -0.02878 -0.18929 -0.21807 2.35310 A1 1.87866 -0.00331 -0.00410 -0.00455 -0.00856 1.87009 A2 1.93294 0.00335 0.00290 0.01547 0.01825 1.95119 A3 1.93294 0.00335 0.00290 0.01547 0.01825 1.95119 A4 1.90885 -0.00059 -0.00027 -0.00860 -0.00881 1.90004 A5 1.90885 -0.00059 -0.00027 -0.00860 -0.00881 1.90004 A6 1.90134 -0.00227 -0.00119 -0.00961 -0.01114 1.89020 A7 1.90186 0.00068 -0.00114 0.00546 0.00431 1.90617 A8 1.92279 0.00216 0.00158 0.00886 0.01039 1.93318 A9 1.92279 0.00216 0.00158 0.00886 0.01039 1.93318 A10 1.90691 -0.00166 -0.00049 -0.00932 -0.00982 1.89709 A11 1.90691 -0.00166 -0.00049 -0.00932 -0.00982 1.89709 A12 1.90245 -0.00173 -0.00105 -0.00485 -0.00600 1.89645 A13 2.01483 -0.01032 -0.01015 -0.01627 -0.02643 1.98840 A14 1.95205 0.00670 -0.01362 0.00143 -0.01219 1.93987 A15 2.07641 0.01108 0.00181 -0.01178 -0.00997 2.06644 A16 2.25473 -0.01778 0.01181 0.01035 0.02215 2.27688 A17 2.31325 -0.04878 0.01157 -0.01413 -0.00260 2.31066 A18 1.92680 0.04711 -0.00808 0.03656 0.02844 1.95524 A19 2.04313 0.00166 -0.00350 -0.02244 -0.02585 2.01729 A20 2.07579 0.00766 0.00050 -0.00661 -0.00606 2.06973 A21 2.30370 -0.05649 0.01066 -0.04528 -0.03464 2.26906 A22 1.90369 0.04883 -0.01116 0.05188 0.04070 1.94439 A23 2.13234 -0.00512 0.00165 0.01646 0.01807 2.15041 A24 2.05982 0.00150 -0.00287 -0.00879 -0.01165 2.04818 A25 2.09102 0.00362 0.00122 -0.00767 -0.00643 2.08459 A26 2.08547 -0.00083 -0.00088 -0.00633 -0.00729 2.07817 A27 2.09404 -0.00081 -0.00020 -0.00201 -0.00216 2.09188 A28 2.10368 0.00164 0.00107 0.00834 0.00946 2.11313 A29 2.08540 -0.00079 -0.00090 -0.00582 -0.00676 2.07864 A30 2.10130 0.00144 0.00077 0.00783 0.00863 2.10993 A31 2.09648 -0.00066 0.00012 -0.00202 -0.00187 2.09461 A32 2.14424 -0.00258 0.00312 0.02474 0.02789 2.17213 A33 2.05875 0.00173 -0.00297 -0.00608 -0.00907 2.04967 A34 2.08020 0.00084 -0.00015 -0.01865 -0.01882 2.06138 A35 2.19738 -0.03547 0.00519 -0.05087 -0.04568 2.15170 A36 1.99643 0.02357 -0.00814 0.05574 0.04760 2.04404 A37 2.08938 0.01190 0.00295 -0.00487 -0.00192 2.08745 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04976 -0.00031 -0.00034 -0.00266 -0.00302 -1.05278 D3 1.04976 0.00031 0.00034 0.00266 0.00302 1.05278 D4 1.05571 0.00081 0.00113 0.00429 0.00552 1.06123 D5 -3.13564 0.00051 0.00078 0.00163 0.00249 -3.13315 D6 -1.03612 0.00112 0.00147 0.00695 0.00854 -1.02758 D7 -1.05571 -0.00081 -0.00113 -0.00429 -0.00552 -1.06123 D8 1.03612 -0.00112 -0.00147 -0.00695 -0.00854 1.02758 D9 3.13564 -0.00051 -0.00078 -0.00163 -0.00249 3.13315 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04044 0.00174 0.00089 0.01101 0.01187 -1.02857 D12 1.04044 -0.00174 -0.00089 -0.01101 -0.01187 1.02857 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.089877 0.000450 NO RMS Force 0.015098 0.000300 NO Maximum Displacement 0.363201 0.001800 NO RMS Displacement 0.060992 0.001200 NO Predicted change in Energy=-1.724317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171309 0.000000 0.029117 2 6 0 -0.419161 -0.000000 1.531496 3 1 0 0.541782 -0.000000 2.055056 4 1 0 -0.982092 0.888807 1.831720 5 1 0 -0.982092 -0.888807 1.831720 6 8 0 -1.465762 -0.000000 -0.616731 7 6 0 -1.403539 -0.000000 -1.992701 8 6 0 -2.805419 -0.000000 -2.609115 9 6 0 -3.268467 -0.000000 -3.980636 10 6 0 -4.656333 -0.000000 -4.223637 11 6 0 -5.606119 -0.000000 -3.210118 12 6 0 -5.183760 -0.000000 -1.893745 13 6 0 -3.820136 -0.000000 -1.621053 14 1 0 -3.508708 -0.000000 -0.589543 15 1 0 -5.901096 -0.000000 -1.077819 16 1 0 -6.663080 -0.000000 -3.459676 17 1 0 -4.978845 -0.000000 -5.251467 18 7 0 -2.484221 0.000000 -5.268640 19 8 0 -1.279762 0.000000 -5.309575 20 8 0 -3.135742 0.000000 -6.329797 21 8 0 -0.321673 0.000000 -2.515906 22 1 0 0.383444 -0.886328 -0.290842 23 1 0 0.383444 0.886328 -0.290842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522686 0.000000 3 H 2.147772 1.094316 0.000000 4 H 2.167193 1.094077 1.778216 0.000000 5 H 2.167193 1.094077 1.778216 1.777615 0.000000 6 O 1.446626 2.389613 3.341957 2.649307 2.649307 7 C 2.367728 3.659093 4.490947 3.948897 3.948897 8 C 3.728110 4.779004 5.740927 4.882163 4.882163 9 C 5.066607 6.205010 7.137757 6.308801 6.308801 10 C 6.180724 7.146690 8.151219 7.138443 7.138443 11 C 6.326911 7.027619 8.094365 6.898676 6.898676 12 C 5.368619 5.868022 6.955204 5.685339 5.685339 13 C 4.004622 4.637369 5.704393 4.556985 4.556985 14 H 3.394256 3.747547 4.837393 3.610579 3.610579 15 H 5.835732 6.071255 7.164188 5.783770 5.783770 16 H 7.369855 7.993642 9.073163 7.814247 7.814247 17 H 7.141216 8.173084 9.157652 8.181415 8.181415 18 N 5.780639 7.106780 7.924217 7.311736 7.311736 19 O 5.452550 6.894989 7.586554 7.202547 7.202547 20 O 7.015957 8.317436 9.155869 8.487553 8.487553 21 O 2.549461 4.048576 4.651800 4.486423 4.486423 22 H 1.093482 2.179602 2.512744 3.085622 2.523879 23 H 1.093482 2.179602 2.512744 2.523879 3.085622 6 7 8 9 10 6 O 0.000000 7 C 1.377376 0.000000 8 C 2.400890 1.531416 0.000000 9 C 3.816491 2.725774 1.447579 0.000000 10 C 4.815549 3.944331 2.456128 1.408979 0.000000 11 C 4.885511 4.375361 2.864459 2.461365 1.388998 12 C 3.931193 3.781517 2.483599 2.832572 2.388844 13 C 2.559637 2.445008 1.416304 2.423215 2.733618 14 H 2.043127 2.529939 2.138525 3.399593 3.810995 15 H 4.459237 4.589666 3.453707 3.918812 3.383136 16 H 5.924057 5.460292 3.950317 3.434355 2.147247 17 H 5.815714 4.837600 3.421375 2.130822 1.077241 18 N 4.762092 3.449587 2.678851 1.507978 2.410416 19 O 4.696529 3.319183 3.101631 2.391867 3.546899 20 O 5.952139 4.670218 3.735316 2.352907 2.597712 21 O 2.217162 1.201740 2.485494 3.290749 4.658929 22 H 2.076377 2.622062 4.040892 5.266556 6.453821 23 H 2.076377 2.622062 4.040892 5.266556 6.453821 11 12 13 14 15 11 C 0.000000 12 C 1.382471 0.000000 13 C 2.390578 1.390623 0.000000 14 H 3.356568 2.122909 1.077497 0.000000 15 H 2.152606 1.086419 2.150697 2.441707 0.000000 16 H 1.086022 2.154188 3.385685 4.264706 2.500772 17 H 2.135551 3.363969 3.810842 4.888235 4.274329 18 N 3.739487 4.321740 3.884529 4.789940 5.407220 19 O 4.808855 5.187398 4.478694 5.219857 6.266139 20 O 3.979342 4.885994 4.758221 5.752358 5.935525 21 O 5.329850 4.901733 3.611095 3.723986 5.761776 22 H 6.721801 5.860771 4.497235 4.002955 6.395338 23 H 6.721801 5.860771 4.497235 4.002955 6.395338 16 17 18 19 20 16 H 0.000000 17 H 2.459098 0.000000 18 N 4.553594 2.494684 0.000000 19 O 5.692297 3.699540 1.205154 0.000000 20 O 4.547494 2.135374 1.245204 2.117904 0.000000 21 O 6.411251 5.401162 3.500594 2.953391 4.739699 22 H 7.776926 7.358500 5.812706 5.360924 7.045511 23 H 7.776926 7.358500 5.812706 5.360924 7.045511 21 22 23 21 O 0.000000 22 H 2.496734 0.000000 23 H 2.496734 1.772657 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 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 2.790172 2.144302 0.000000 2 6 0 4.275158 1.807567 0.000000 3 1 0 4.854923 2.735683 0.000000 4 1 0 4.541383 1.227782 0.888807 5 1 0 4.541383 1.227782 -0.888807 6 8 0 2.068507 0.890537 0.000000 7 6 0 0.698671 1.034456 0.000000 8 6 0 0.000000 -0.328296 -0.000000 9 6 0 -1.396625 -0.708983 -0.000000 10 6 0 -1.721709 -2.079947 -0.000000 11 6 0 -0.766451 -3.088310 -0.000000 12 6 0 0.572704 -2.744962 -0.000000 13 6 0 0.925986 -1.399962 -0.000000 14 1 0 1.974187 -1.150412 -0.000000 15 1 0 1.344539 -3.509539 -0.000000 16 1 0 -1.078408 -4.128564 -0.000000 17 1 0 -2.766896 -2.340781 -0.000000 18 7 0 -2.635724 0.150452 0.000000 19 8 0 -2.604977 1.355214 0.000000 20 8 0 -3.733739 -0.436827 0.000000 21 8 0 0.240711 2.145515 0.000000 22 1 0 2.503761 2.717096 -0.886328 23 1 0 2.503761 2.717096 0.886328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1270007 0.4505660 0.3231880 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 863.0271955423 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 3.80D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556256/Gau-3899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999970 0.000000 0.000000 0.007782 Ang= 0.89 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.908372141 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0092 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 -0.003419829 -0.000000000 0.005383983 2 6 0.000122405 0.000000000 -0.004355226 3 1 0.000055964 -0.000000000 0.001085697 4 1 0.000033924 0.000244063 0.000762327 5 1 0.000033924 -0.000244063 0.000762327 6 8 -0.002715822 0.000000000 -0.008041853 7 6 -0.000461630 -0.000000000 0.009572222 8 6 -0.004481983 -0.000000000 -0.000696488 9 6 -0.007578663 -0.000000000 0.012782633 10 6 0.007744797 0.000000000 -0.001362365 11 6 -0.001072721 0.000000000 -0.002401353 12 6 0.001533872 0.000000000 0.001820964 13 6 0.000520536 0.000000000 -0.003690449 14 1 0.000785781 0.000000000 0.000761901 15 1 0.000856150 0.000000000 0.000335820 16 1 0.000355705 0.000000000 -0.000878643 17 1 0.000708050 0.000000000 -0.003068640 18 7 -0.014106861 -0.000000000 -0.023657991 19 8 0.028079272 0.000000000 0.026933880 20 8 -0.010368072 -0.000000000 0.012644365 21 8 0.001918603 0.000000000 -0.023224431 22 1 0.000728298 0.000444553 -0.000734341 23 1 0.000728298 -0.000444553 -0.000734341 ------------------------------------------------------------------- Cartesian Forces: Max 0.028079272 RMS 0.007277271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039862502 RMS 0.010014644 Search for a local minimum. Step number 4 out of a maximum of 116 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= -1.90D-02 DEPred=-1.72D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 8.4853D-01 8.1391D-01 Trust test= 1.10D+00 RLast= 2.71D-01 DXMaxT set to 8.14D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00273 Eigenvalues --- 0.00369 0.00369 0.01252 0.01278 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05155 0.05472 0.05489 0.05662 Eigenvalues --- 0.10952 0.13448 0.15865 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16052 0.20269 Eigenvalues --- 0.21993 0.22009 0.23060 0.24508 0.25000 Eigenvalues --- 0.25000 0.25000 0.25583 0.26082 0.28522 Eigenvalues --- 0.29142 0.31876 0.32363 0.34246 0.34745 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34865 0.37118 0.38203 Eigenvalues --- 0.41000 0.41707 0.41788 0.43371 0.47137 Eigenvalues --- 0.75705 0.84278 1.11300 RFO step: Lambda=-1.38731155D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.07656. Iteration 1 RMS(Cart)= 0.05057180 RMS(Int)= 0.00096163 Iteration 2 RMS(Cart)= 0.00117758 RMS(Int)= 0.00002393 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00002392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002392 ClnCor: largest displacement from symmetrization is 1.76D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87746 -0.00176 -0.00090 -0.00750 -0.00840 2.86906 R2 2.73373 -0.00057 -0.00254 -0.00665 -0.00919 2.72453 R3 2.06638 0.00022 0.00019 0.00093 0.00112 2.06751 R4 2.06638 0.00022 0.00019 0.00093 0.00112 2.06751 R5 2.06796 0.00057 0.00027 0.00196 0.00223 2.07018 R6 2.06751 0.00039 0.00021 0.00140 0.00160 2.06911 R7 2.06751 0.00039 0.00021 0.00140 0.00160 2.06911 R8 2.60286 -0.00566 -0.00669 -0.02676 -0.03345 2.56941 R9 2.89396 -0.01058 0.00095 -0.01535 -0.01440 2.87956 R10 2.27096 0.01184 -0.00205 0.00613 0.00409 2.27504 R11 2.73553 -0.02999 -0.00007 -0.02973 -0.02977 2.70576 R12 2.67643 -0.00611 0.00068 -0.00827 -0.00760 2.66882 R13 2.66258 -0.01144 0.00050 -0.02107 -0.02053 2.64206 R14 2.84966 -0.01172 0.00144 -0.01987 -0.01843 2.83124 R15 2.62482 0.00141 -0.00121 -0.00352 -0.00472 2.62011 R16 2.03569 0.00272 -0.00114 0.00557 0.00444 2.04013 R17 2.61249 0.00888 -0.00164 0.00922 0.00754 2.62003 R18 2.05228 -0.00014 -0.00011 -0.00067 -0.00078 2.05150 R19 2.62790 0.00256 -0.00128 -0.00050 -0.00182 2.62607 R20 2.05303 -0.00031 -0.00011 -0.00111 -0.00122 2.05181 R21 2.03617 0.00096 -0.00111 0.00097 -0.00014 2.03603 R22 2.27741 0.02715 -0.00110 0.02362 0.02252 2.29993 R23 2.35310 -0.00535 -0.01670 -0.03802 -0.05471 2.29838 A1 1.87009 -0.00014 -0.00066 -0.00295 -0.00359 1.86650 A2 1.95119 0.00060 0.00140 0.00823 0.00960 1.96079 A3 1.95119 0.00060 0.00140 0.00823 0.00960 1.96079 A4 1.90004 -0.00007 -0.00067 -0.00267 -0.00334 1.89670 A5 1.90004 -0.00007 -0.00067 -0.00267 -0.00334 1.89670 A6 1.89020 -0.00092 -0.00085 -0.00853 -0.00946 1.88074 A7 1.90617 0.00101 0.00033 0.00390 0.00422 1.91039 A8 1.93318 0.00062 0.00080 0.00579 0.00656 1.93974 A9 1.93318 0.00062 0.00080 0.00579 0.00656 1.93974 A10 1.89709 -0.00088 -0.00075 -0.00644 -0.00720 1.88988 A11 1.89709 -0.00088 -0.00075 -0.00644 -0.00720 1.88988 A12 1.89645 -0.00054 -0.00046 -0.00310 -0.00360 1.89284 A13 1.98840 0.00713 -0.00202 0.01915 0.01712 2.00553 A14 1.93987 0.00229 -0.00093 -0.02790 -0.02884 1.91103 A15 2.06644 0.02164 -0.00076 0.05152 0.05076 2.11720 A16 2.27688 -0.02394 0.00170 -0.02362 -0.02192 2.25496 A17 2.31066 -0.03986 -0.00020 -0.03208 -0.03229 2.27836 A18 1.95524 0.03462 0.00218 0.03947 0.04163 1.99687 A19 2.01729 0.00524 -0.00198 -0.00739 -0.00933 2.00795 A20 2.06973 0.01413 -0.00046 0.02831 0.02794 2.09767 A21 2.26906 -0.03681 -0.00265 -0.02571 -0.02841 2.24066 A22 1.94439 0.02268 0.00312 -0.00260 0.00047 1.94486 A23 2.15041 -0.00963 0.00138 -0.01443 -0.01299 2.13742 A24 2.04818 0.00319 -0.00089 -0.00366 -0.00458 2.04360 A25 2.08459 0.00644 -0.00049 0.01809 0.01757 2.10217 A26 2.07817 -0.00163 -0.00056 -0.00485 -0.00544 2.07273 A27 2.09188 -0.00015 -0.00017 -0.00367 -0.00382 2.08806 A28 2.11313 0.00177 0.00072 0.00852 0.00926 2.12239 A29 2.07864 0.00033 -0.00052 0.00419 0.00359 2.08223 A30 2.10993 0.00072 0.00066 0.00324 0.00394 2.11388 A31 2.09461 -0.00105 -0.00014 -0.00743 -0.00753 2.08708 A32 2.17213 -0.00845 0.00214 -0.00584 -0.00376 2.16838 A33 2.04967 0.00368 -0.00069 -0.00107 -0.00174 2.04794 A34 2.06138 0.00477 -0.00144 0.00690 0.00549 2.06687 A35 2.15170 -0.03020 -0.00350 -0.05928 -0.06278 2.08892 A36 2.04404 -0.00308 0.00364 -0.03874 -0.03509 2.00894 A37 2.08745 0.03328 -0.00015 0.09802 0.09787 2.18533 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05278 -0.00007 -0.00023 -0.00190 -0.00214 -1.05492 D3 1.05278 0.00007 0.00023 0.00190 0.00214 1.05492 D4 1.06123 -0.00017 0.00042 0.00038 0.00082 1.06205 D5 -3.13315 -0.00024 0.00019 -0.00152 -0.00132 -3.13447 D6 -1.02758 -0.00009 0.00065 0.00228 0.00296 -1.02462 D7 -1.06123 0.00017 -0.00042 -0.00038 -0.00082 -1.06205 D8 1.02758 0.00009 -0.00065 -0.00228 -0.00296 1.02462 D9 3.13315 0.00024 -0.00019 0.00152 0.00132 3.13447 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02857 0.00059 0.00091 0.00663 0.00752 -1.02105 D12 1.02857 -0.00059 -0.00091 -0.00663 -0.00752 1.02105 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.039863 0.000450 NO RMS Force 0.010015 0.000300 NO Maximum Displacement 0.332740 0.001800 NO RMS Displacement 0.050936 0.001200 NO Predicted change in Energy=-7.411933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167505 0.000000 -0.005006 2 6 0 -0.435904 -0.000000 1.489324 3 1 0 0.516246 -0.000000 2.031096 4 1 0 -1.001550 0.888345 1.788906 5 1 0 -1.001550 -0.888345 1.788906 6 8 0 -1.450693 -0.000000 -0.662354 7 6 0 -1.398098 -0.000000 -2.021011 8 6 0 -2.813803 -0.000000 -2.584696 9 6 0 -3.275937 -0.000000 -3.939894 10 6 0 -4.646675 -0.000000 -4.215228 11 6 0 -5.606727 -0.000000 -3.214887 12 6 0 -5.191689 -0.000000 -1.892008 13 6 0 -3.831818 -0.000000 -1.605827 14 1 0 -3.525116 -0.000000 -0.572982 15 1 0 -5.910650 -0.000000 -1.078375 16 1 0 -6.659232 -0.000000 -3.480927 17 1 0 -4.939392 -0.000000 -5.254377 18 7 0 -2.464557 0.000000 -5.199396 19 8 0 -1.249273 0.000000 -5.133496 20 8 0 -3.110982 0.000000 -6.229641 21 8 0 -0.346057 0.000000 -2.606323 22 1 0 0.391158 -0.883769 -0.327267 23 1 0 0.391158 0.883769 -0.327267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518242 0.000000 3 H 2.147842 1.095493 0.000000 4 H 2.168619 1.094926 1.775252 0.000000 5 H 2.168619 1.094926 1.775252 1.776691 0.000000 6 O 1.441762 2.378973 3.335194 2.645668 2.645668 7 C 2.361914 3.639818 4.481549 3.932159 3.932159 8 C 3.695631 4.717207 5.691639 4.816826 4.816826 9 C 5.014548 6.127169 7.073427 6.227450 6.227450 10 C 6.147271 7.090311 8.103846 7.079952 7.079952 11 C 6.315733 6.990495 8.062949 6.858189 6.858189 12 C 5.366862 5.835315 6.926130 5.647614 5.647614 13 C 3.998727 4.594801 5.668586 4.508191 4.508191 14 H 3.405311 3.714342 4.807684 3.568761 3.568761 15 H 5.842588 6.046976 7.139594 5.754104 5.754104 16 H 7.363732 7.964497 9.048198 7.782651 7.782651 17 H 7.094138 8.109187 9.101763 8.118102 8.118102 18 N 5.679625 6.989594 7.820819 7.194853 7.194853 19 O 5.241340 6.672580 7.378919 6.983565 6.983565 20 O 6.885502 8.169361 9.022004 8.338822 8.338822 21 O 2.607438 4.096633 4.716908 4.531762 4.531762 22 H 1.094077 2.182906 2.521620 3.091635 2.533346 23 H 1.094077 2.182906 2.521620 2.533346 3.091635 6 7 8 9 10 6 O 0.000000 7 C 1.359675 0.000000 8 C 2.356580 1.523798 0.000000 9 C 3.751505 2.684845 1.431827 0.000000 10 C 4.778830 3.920184 2.453173 1.398117 0.000000 11 C 4.877300 4.374689 2.863140 2.440946 1.386500 12 C 3.937906 3.795784 2.476724 2.804272 2.386293 13 C 2.561230 2.468880 1.412281 2.399348 2.733673 14 H 2.076347 2.573130 2.133767 3.376120 3.811018 15 H 4.479318 4.609955 3.443758 3.889730 3.381935 16 H 5.922266 5.459935 3.948488 3.414284 2.142332 17 H 5.766949 4.795354 3.412525 2.120129 1.079589 18 N 4.648944 3.352532 2.637921 1.498227 2.393789 19 O 4.475678 3.116041 2.990675 2.352032 3.519312 20 O 5.809582 4.543846 3.657039 2.295681 2.533024 21 O 2.235898 1.203902 2.467840 3.219100 4.591719 22 H 2.070204 2.617490 4.018558 5.222998 6.424722 23 H 2.070204 2.617490 4.018558 5.222998 6.424722 11 12 13 14 15 11 C 0.000000 12 C 1.386458 0.000000 13 C 2.395700 1.389658 0.000000 14 H 3.363447 2.125394 1.077421 0.000000 15 H 2.158021 1.085773 2.144703 2.438482 0.000000 16 H 1.085607 2.162948 3.392679 4.275375 2.516472 17 H 2.145892 3.371821 3.812956 4.890362 4.287463 18 N 3.716384 4.286731 3.844885 4.746420 5.371999 19 O 4.761141 5.103909 4.371954 5.096838 6.178385 20 O 3.913756 4.810863 4.679664 5.671799 5.862907 21 O 5.295753 4.897999 3.626502 3.773711 5.770556 22 H 6.715209 5.864950 4.499921 4.022266 6.407651 23 H 6.715209 5.864950 4.499921 4.022266 6.407651 16 17 18 19 20 16 H 0.000000 17 H 2.470420 0.000000 18 N 4.533038 2.475445 0.000000 19 O 5.656734 3.692098 1.217069 0.000000 20 O 4.488375 2.072251 1.216252 2.160437 0.000000 21 O 6.373469 5.301972 3.348443 2.683729 4.557767 22 H 7.773971 7.312470 5.716100 5.154795 6.919830 23 H 7.773971 7.312470 5.716100 5.154795 6.919830 21 22 23 21 O 0.000000 22 H 2.553161 0.000000 23 H 2.553161 1.767538 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 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 2.811290 2.058644 -0.000000 2 6 0 4.274745 1.654466 -0.000000 3 1 0 4.901473 2.552975 -0.000000 4 1 0 4.521243 1.063752 0.888345 5 1 0 4.521243 1.063752 -0.888345 6 8 0 2.039143 0.841078 -0.000000 7 6 0 0.691019 1.017930 -0.000000 8 6 0 -0.000000 -0.340176 0.000000 9 6 0 -1.391838 -0.676206 0.000000 10 6 0 -1.791599 -2.015953 0.000000 11 6 0 -0.883424 -3.063618 0.000000 12 6 0 0.471917 -2.771525 0.000000 13 6 0 0.881483 -1.443592 0.000000 14 1 0 1.938084 -1.232808 0.000000 15 1 0 1.216258 -3.562006 0.000000 16 1 0 -1.244774 -4.087322 0.000000 17 1 0 -2.853196 -2.212234 0.000000 18 7 0 -2.571706 0.247155 -0.000000 19 8 0 -2.394741 1.451290 -0.000000 20 8 0 -3.656842 -0.302162 0.000000 21 8 0 0.204555 2.119172 -0.000000 22 1 0 2.541568 2.644482 -0.883769 23 1 0 2.541568 2.644482 0.883769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1354174 0.4674172 0.3324883 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 871.0045976045 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 3.67D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556256/Gau-3899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999873 0.000000 0.000000 0.015967 Ang= 1.83 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.915943099 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0090 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 -0.000886565 -0.000000000 0.002517315 2 6 0.001822625 0.000000000 0.000030345 3 1 -0.000243411 -0.000000000 0.000473532 4 1 0.000106232 0.000014592 -0.000229966 5 1 0.000106232 -0.000014592 -0.000229966 6 8 0.001426377 0.000000000 -0.000757760 7 6 -0.005146390 -0.000000000 -0.001031300 8 6 -0.005913926 -0.000000000 -0.003414773 9 6 -0.002547938 -0.000000000 0.009238618 10 6 0.000078635 0.000000000 -0.000798161 11 6 -0.001576969 -0.000000000 -0.000020795 12 6 0.000079618 -0.000000000 0.000558954 13 6 0.001705809 0.000000000 0.000008389 14 1 0.000150023 -0.000000000 0.001516864 15 1 -0.000060229 -0.000000000 0.000187214 16 1 -0.000259113 -0.000000000 0.000362368 17 1 -0.001085019 -0.000000000 0.000282978 18 7 0.004754722 -0.000000000 0.022545638 19 8 0.006917970 0.000000000 0.001485935 20 8 -0.003141230 0.000000000 -0.025746612 21 8 0.002478437 0.000000000 -0.007512123 22 1 0.000617056 0.000026978 0.000266653 23 1 0.000617056 -0.000026978 0.000266653 ------------------------------------------------------------------- Cartesian Forces: Max 0.025746612 RMS 0.004673215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024109884 RMS 0.005656825 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -7.57D-03 DEPred=-7.41D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.3688D+00 5.3363D-01 Trust test= 1.02D+00 RLast= 1.78D-01 DXMaxT set to 8.14D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00275 Eigenvalues --- 0.00369 0.00369 0.01249 0.01293 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05141 0.05391 0.05414 0.05614 Eigenvalues --- 0.10998 0.13445 0.15942 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16012 0.16055 0.21959 Eigenvalues --- 0.22004 0.22830 0.23143 0.24518 0.25000 Eigenvalues --- 0.25000 0.25112 0.25840 0.28408 0.29084 Eigenvalues --- 0.29429 0.32286 0.33571 0.34492 0.34801 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34826 0.35632 0.38217 0.40112 Eigenvalues --- 0.41585 0.41782 0.41987 0.46063 0.52956 Eigenvalues --- 0.60592 0.76933 0.93155 RFO step: Lambda=-5.74195067D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.03674. Iteration 1 RMS(Cart)= 0.05759448 RMS(Int)= 0.00136116 Iteration 2 RMS(Cart)= 0.00426972 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 ClnCor: largest displacement from symmetrization is 5.84D-10 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86906 -0.00027 -0.00031 -0.00446 -0.00477 2.86429 R2 2.72453 0.00331 -0.00034 0.00137 0.00103 2.72557 R3 2.06751 0.00021 0.00004 0.00112 0.00116 2.06866 R4 2.06751 0.00021 0.00004 0.00112 0.00116 2.06866 R5 2.07018 0.00002 0.00008 0.00078 0.00086 2.07105 R6 2.06911 -0.00011 0.00006 0.00039 0.00045 2.06956 R7 2.06911 -0.00011 0.00006 0.00039 0.00045 2.06956 R8 2.56941 0.00220 -0.00123 -0.01251 -0.01374 2.55567 R9 2.87956 -0.00146 -0.00053 -0.00660 -0.00713 2.87243 R10 2.27504 0.00582 0.00015 0.00069 0.00084 2.27588 R11 2.70576 -0.01200 -0.00109 -0.01819 -0.01927 2.68649 R12 2.66882 -0.00181 -0.00028 -0.00629 -0.00657 2.66226 R13 2.64206 0.00111 -0.00075 -0.00186 -0.00260 2.63945 R14 2.83124 0.00606 -0.00068 0.01490 0.01422 2.84546 R15 2.62011 0.00369 -0.00017 0.00290 0.00273 2.62283 R16 2.04013 0.00002 0.00016 -0.00027 -0.00010 2.04003 R17 2.62003 0.00403 0.00028 0.00375 0.00402 2.62405 R18 2.05150 0.00016 -0.00003 -0.00025 -0.00028 2.05122 R19 2.62607 0.00157 -0.00007 -0.00152 -0.00160 2.62448 R20 2.05181 0.00018 -0.00004 -0.00018 -0.00023 2.05159 R21 2.03603 0.00150 -0.00001 0.00325 0.00324 2.03928 R22 2.29993 0.00699 0.00083 0.00495 0.00578 2.30571 R23 2.29838 0.02348 -0.00201 0.03699 0.03498 2.33336 A1 1.86650 0.00192 -0.00013 0.00292 0.00278 1.86928 A2 1.96079 -0.00071 0.00035 0.00298 0.00333 1.96412 A3 1.96079 -0.00071 0.00035 0.00298 0.00333 1.96412 A4 1.89670 -0.00029 -0.00012 -0.00223 -0.00236 1.89434 A5 1.89670 -0.00029 -0.00012 -0.00223 -0.00236 1.89434 A6 1.88074 0.00009 -0.00035 -0.00465 -0.00501 1.87573 A7 1.91039 0.00090 0.00016 0.00327 0.00343 1.91382 A8 1.93974 -0.00040 0.00024 0.00124 0.00148 1.94122 A9 1.93974 -0.00040 0.00024 0.00124 0.00148 1.94122 A10 1.88988 -0.00019 -0.00026 -0.00281 -0.00308 1.88681 A11 1.88988 -0.00019 -0.00026 -0.00281 -0.00308 1.88681 A12 1.89284 0.00029 -0.00013 -0.00040 -0.00053 1.89231 A13 2.00553 0.00256 0.00063 -0.00012 0.00051 2.00604 A14 1.91103 0.00861 -0.00106 0.00332 0.00226 1.91329 A15 2.11720 0.00179 0.00186 0.00534 0.00721 2.12441 A16 2.25496 -0.01040 -0.00081 -0.00866 -0.00947 2.24549 A17 2.27836 -0.02133 -0.00119 -0.03309 -0.03428 2.24408 A18 1.99687 0.01524 0.00153 0.02350 0.02502 2.02190 A19 2.00795 0.00609 -0.00034 0.00959 0.00926 2.01721 A20 2.09767 0.00265 0.00103 0.00610 0.00714 2.10481 A21 2.24066 -0.02411 -0.00104 -0.04494 -0.04599 2.19466 A22 1.94486 0.02146 0.00002 0.03884 0.03885 1.98371 A23 2.13742 -0.00464 -0.00048 -0.01061 -0.01108 2.12634 A24 2.04360 0.00346 -0.00017 0.00706 0.00689 2.05049 A25 2.10217 0.00118 0.00065 0.00355 0.00419 2.10636 A26 2.07273 0.00046 -0.00020 0.00237 0.00215 2.07488 A27 2.08806 0.00019 -0.00014 -0.00046 -0.00060 2.08747 A28 2.12239 -0.00066 0.00034 -0.00190 -0.00156 2.12084 A29 2.08223 0.00034 0.00013 0.00231 0.00243 2.08466 A30 2.11388 -0.00009 0.00014 0.00041 0.00056 2.11443 A31 2.08708 -0.00025 -0.00028 -0.00272 -0.00299 2.08409 A32 2.16838 -0.00491 -0.00014 -0.00976 -0.00990 2.15847 A33 2.04794 0.00275 -0.00006 0.00353 0.00346 2.05140 A34 2.06687 0.00216 0.00020 0.00623 0.00644 2.07331 A35 2.08892 -0.01015 -0.00231 -0.02102 -0.02333 2.06558 A36 2.00894 0.01774 -0.00129 0.04356 0.04227 2.05122 A37 2.18533 -0.00760 0.00360 -0.02254 -0.01894 2.16638 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05492 0.00009 -0.00008 -0.00060 -0.00068 -1.05560 D3 1.05492 -0.00009 0.00008 0.00060 0.00068 1.05560 D4 1.06205 -0.00046 0.00003 -0.00085 -0.00082 1.06122 D5 -3.13447 -0.00037 -0.00005 -0.00145 -0.00150 -3.13597 D6 -1.02462 -0.00055 0.00011 -0.00025 -0.00015 -1.02477 D7 -1.06205 0.00046 -0.00003 0.00085 0.00082 -1.06122 D8 1.02462 0.00055 -0.00011 0.00025 0.00015 1.02477 D9 3.13447 0.00037 0.00005 0.00145 0.00150 3.13597 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02105 0.00011 0.00028 0.00400 0.00427 -1.01678 D12 1.02105 -0.00011 -0.00028 -0.00400 -0.00427 1.01678 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.024110 0.000450 NO RMS Force 0.005657 0.000300 NO Maximum Displacement 0.337792 0.001800 NO RMS Displacement 0.061404 0.001200 NO Predicted change in Energy=-2.914531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164662 0.000000 -0.038939 2 6 0 -0.397873 -0.000000 1.458729 3 1 0 0.565226 -0.000000 1.981747 4 1 0 -0.955878 0.888367 1.773075 5 1 0 -0.955878 -0.888367 1.773075 6 8 0 -1.461520 -0.000000 -0.670137 7 6 0 -1.437558 -0.000000 -2.022330 8 6 0 -2.860033 -0.000000 -2.558098 9 6 0 -3.297867 -0.000000 -3.910625 10 6 0 -4.660654 -0.000000 -4.216719 11 6 0 -5.633288 -0.000000 -3.226584 12 6 0 -5.235914 -0.000000 -1.896071 13 6 0 -3.881685 -0.000000 -1.588068 14 1 0 -3.584623 -0.000000 -0.550623 15 1 0 -5.965492 -0.000000 -1.092106 16 1 0 -6.682316 -0.000000 -3.505435 17 1 0 -4.936879 -0.000000 -5.260317 18 7 0 -2.406071 0.000000 -5.123883 19 8 0 -1.197724 0.000000 -4.954744 20 8 0 -2.950383 0.000000 -6.232196 21 8 0 -0.402044 0.000000 -2.637277 22 1 0 0.387236 -0.882645 -0.377603 23 1 0 0.387236 0.882645 -0.377603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515717 0.000000 3 H 2.148466 1.095950 0.000000 4 H 2.167628 1.095162 1.773837 0.000000 5 H 2.167628 1.095162 1.773837 1.776734 0.000000 6 O 1.442308 2.379794 3.337692 2.648425 2.648425 7 C 2.356715 3.633004 4.477027 3.927634 3.927634 8 C 3.689334 4.711384 5.687055 4.813945 4.813945 9 C 4.980655 6.102453 7.045817 6.211163 6.211163 10 C 6.137409 7.098029 8.107453 7.098746 7.098746 11 C 6.329847 7.025791 8.096190 6.903909 6.903909 12 C 5.400605 5.887387 6.977872 5.707060 5.707060 13 C 4.026917 4.628167 5.702508 4.543878 4.543878 14 H 3.458028 3.767343 4.861496 3.619263 3.619263 15 H 5.895658 6.124144 7.217953 5.839065 5.839065 16 H 7.382169 8.008568 9.090436 7.838619 7.838619 17 H 7.073673 8.108524 9.095089 8.130570 8.130570 18 N 5.557029 6.882125 7.701856 7.103540 7.103540 19 O 5.023183 6.463158 7.157018 6.790526 6.790526 20 O 6.790926 8.103434 8.934672 8.297687 8.297687 21 O 2.609159 4.096008 4.719215 4.532894 4.532894 22 H 1.094690 2.183477 2.525326 3.092871 2.535627 23 H 1.094690 2.183477 2.525326 2.535627 3.092871 6 7 8 9 10 6 O 0.000000 7 C 1.352405 0.000000 8 C 2.349518 1.520027 0.000000 9 C 3.724638 2.650737 1.421628 0.000000 10 C 4.776264 3.899191 2.448113 1.396739 0.000000 11 C 4.892757 4.365133 2.852687 2.433537 1.387943 12 C 3.968497 3.800454 2.466393 2.795434 2.390886 13 C 2.588397 2.482406 1.408805 2.394809 2.741642 14 H 2.126464 2.603039 2.134242 3.372216 3.820747 15 H 4.523695 4.622499 3.434095 3.880756 3.386121 16 H 5.941012 5.450421 3.937931 3.408618 2.143139 17 H 5.757419 4.767579 3.408119 2.123212 1.079535 18 N 4.552805 3.249254 2.605634 1.505754 2.430244 19 O 4.292720 2.942206 2.916707 2.345376 3.540700 20 O 5.757882 4.473434 3.675208 2.347432 2.643325 21 O 2.234307 1.204346 2.459263 3.163417 4.542069 22 H 2.069429 2.610375 4.009785 5.180858 6.403051 23 H 2.069429 2.610375 4.009785 5.180858 6.403051 11 12 13 14 15 11 C 0.000000 12 C 1.388586 0.000000 13 C 2.398510 1.388813 0.000000 14 H 3.370133 2.130022 1.079138 0.000000 15 H 2.160175 1.085653 2.142015 2.441667 0.000000 16 H 1.085457 2.163823 3.394087 4.280960 2.517537 17 H 2.149664 3.377510 3.820843 4.899981 4.293254 18 N 3.743618 4.292643 3.831373 4.722679 5.378169 19 O 4.760333 5.065813 4.305596 5.009349 6.136089 20 O 4.028856 4.901595 4.736585 5.716864 5.959144 21 O 5.264333 4.890367 3.634383 3.805645 5.774037 22 H 6.718814 5.891063 4.524154 4.072427 6.453427 23 H 6.718814 5.891063 4.524154 4.072427 6.453427 16 17 18 19 20 16 H 0.000000 17 H 2.475108 0.000000 18 N 4.572269 2.534483 0.000000 19 O 5.672852 3.751620 1.220127 0.000000 20 O 4.621964 2.211496 1.234760 2.168800 0.000000 21 O 6.339994 5.238804 3.193640 2.450258 4.406526 22 H 7.780807 7.277785 5.577527 4.923554 6.796692 23 H 7.780807 7.277785 5.577527 4.923554 6.796692 21 22 23 21 O 0.000000 22 H 2.551108 0.000000 23 H 2.551108 1.765289 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 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 2.808618 2.001207 0.000000 2 6 0 4.270170 1.599632 0.000000 3 1 0 4.899049 2.497194 0.000000 4 1 0 4.519197 1.009574 0.888367 5 1 0 4.519197 1.009574 -0.888367 6 8 0 2.034400 0.784309 0.000000 7 6 0 0.693652 0.961485 0.000000 8 6 0 -0.000000 -0.391042 -0.000000 9 6 0 -1.393458 -0.672645 -0.000000 10 6 0 -1.852148 -1.991919 -0.000000 11 6 0 -0.978720 -3.070580 -0.000000 12 6 0 0.388278 -2.826680 -0.000000 13 6 0 0.847892 -1.516125 -0.000000 14 1 0 1.912337 -1.338649 -0.000000 15 1 0 1.104305 -3.642737 -0.000000 16 1 0 -1.374755 -4.081211 -0.000000 17 1 0 -2.920341 -2.147995 -0.000000 18 7 0 -2.497738 0.351007 0.000000 19 8 0 -2.192638 1.532372 0.000000 20 8 0 -3.660636 -0.064085 -0.000000 21 8 0 0.200123 2.060066 0.000000 22 1 0 2.534737 2.587955 -0.882645 23 1 0 2.534737 2.587955 0.882645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1169481 0.4795208 0.3369043 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 873.7659837000 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 3.65D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556256/Gau-3899.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999896 0.000000 -0.000000 0.014393 Ang= 1.65 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.917300196 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0090 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 0.000118264 -0.000000000 0.000736019 2 6 0.001622388 0.000000000 0.001706613 3 1 -0.000262066 -0.000000000 -0.000009965 4 1 0.000017688 -0.000094972 -0.000413614 5 1 0.000017688 0.000094972 -0.000413614 6 8 -0.000144786 -0.000000000 0.004514662 7 6 -0.003277016 -0.000000000 -0.003335999 8 6 -0.001940484 -0.000000000 -0.002627315 9 6 -0.000156549 0.000000000 -0.001862350 10 6 0.002630128 0.000000000 -0.003470625 11 6 -0.001012302 -0.000000000 -0.000465797 12 6 -0.000698694 -0.000000000 0.000148269 13 6 0.002377450 0.000000000 0.001938436 14 1 0.000238872 -0.000000000 0.000957920 15 1 -0.000473825 -0.000000000 -0.000111501 16 1 -0.000329389 -0.000000000 0.000387145 17 1 -0.000092440 0.000000000 -0.002010243 18 7 0.001483155 -0.000000000 0.002746696 19 8 -0.003004251 0.000000000 -0.006208803 20 8 -0.002851355 -0.000000000 0.003246079 21 8 0.005062419 0.000000000 0.003146435 22 1 0.000337552 0.000131591 0.000700775 23 1 0.000337552 -0.000131591 0.000700775 ------------------------------------------------------------------- Cartesian Forces: Max 0.006208803 RMS 0.001750217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016594543 RMS 0.003705666 Search for a local minimum. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.36D-03 DEPred=-2.91D-03 R= 4.66D-01 Trust test= 4.66D-01 RLast= 1.05D-01 DXMaxT set to 8.14D-01 ITU= 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00276 Eigenvalues --- 0.00369 0.00369 0.01253 0.01300 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05107 0.05356 0.05397 0.05589 Eigenvalues --- 0.11084 0.13464 0.15939 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16017 0.16064 0.21915 Eigenvalues --- 0.21997 0.22639 0.23763 0.24764 0.25000 Eigenvalues --- 0.25080 0.25281 0.25901 0.28324 0.28922 Eigenvalues --- 0.29675 0.32266 0.34505 0.34623 0.34801 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35021 0.35901 0.38243 0.40910 Eigenvalues --- 0.41382 0.41734 0.41807 0.44169 0.49280 Eigenvalues --- 0.76376 0.85543 1.00961 RFO step: Lambda=-5.44985823D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.34474. Iteration 1 RMS(Cart)= 0.02566675 RMS(Int)= 0.00025759 Iteration 2 RMS(Cart)= 0.00030223 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000645 ClnCor: largest displacement from symmetrization is 1.71D-10 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86429 0.00064 0.00165 0.00081 0.00246 2.86675 R2 2.72557 0.00329 -0.00036 0.00780 0.00744 2.73301 R3 2.06866 -0.00015 -0.00040 -0.00005 -0.00045 2.06821 R4 2.06866 -0.00015 -0.00040 -0.00005 -0.00045 2.06821 R5 2.07105 -0.00023 -0.00030 -0.00040 -0.00070 2.07034 R6 2.06956 -0.00021 -0.00015 -0.00041 -0.00056 2.06899 R7 2.06956 -0.00021 -0.00015 -0.00041 -0.00056 2.06899 R8 2.55567 0.00748 0.00474 0.01364 0.01838 2.57405 R9 2.87243 0.00617 0.00246 0.00688 0.00933 2.88177 R10 2.27588 0.00275 -0.00029 0.00381 0.00352 2.27941 R11 2.68649 0.00807 0.00664 -0.00047 0.00617 2.69266 R12 2.66226 0.00133 0.00226 -0.00073 0.00154 2.66379 R13 2.63945 -0.00049 0.00090 -0.00069 0.00021 2.63966 R14 2.84546 -0.00242 -0.00490 -0.00150 -0.00640 2.83906 R15 2.62283 0.00055 -0.00094 0.00345 0.00251 2.62535 R16 2.04003 0.00197 0.00004 0.00302 0.00306 2.04309 R17 2.62405 0.00021 -0.00139 0.00331 0.00192 2.62597 R18 2.05122 0.00022 0.00010 0.00039 0.00048 2.05170 R19 2.62448 0.00167 0.00055 0.00343 0.00399 2.62846 R20 2.05159 0.00024 0.00008 0.00047 0.00055 2.05214 R21 2.03928 0.00099 -0.00112 0.00293 0.00182 2.04109 R22 2.30571 -0.00384 -0.00199 -0.00143 -0.00342 2.30228 R23 2.33336 -0.00166 -0.01206 0.01837 0.00631 2.33967 A1 1.86928 0.00147 -0.00096 0.00697 0.00602 1.87530 A2 1.96412 -0.00089 -0.00115 -0.00410 -0.00527 1.95885 A3 1.96412 -0.00089 -0.00115 -0.00410 -0.00527 1.95885 A4 1.89434 -0.00001 0.00082 0.00246 0.00329 1.89763 A5 1.89434 -0.00001 0.00082 0.00246 0.00329 1.89763 A6 1.87573 0.00037 0.00173 -0.00319 -0.00150 1.87423 A7 1.91382 0.00038 -0.00118 0.00289 0.00171 1.91553 A8 1.94122 -0.00049 -0.00051 -0.00228 -0.00280 1.93842 A9 1.94122 -0.00049 -0.00051 -0.00228 -0.00280 1.93842 A10 1.88681 0.00014 0.00106 0.00046 0.00152 1.88833 A11 1.88681 0.00014 0.00106 0.00046 0.00152 1.88833 A12 1.89231 0.00035 0.00018 0.00088 0.00106 1.89337 A13 2.00604 0.00340 -0.00018 0.00740 0.00723 2.01326 A14 1.91329 -0.00257 -0.00078 0.00520 0.00442 1.91771 A15 2.12441 -0.00474 -0.00248 -0.00686 -0.00935 2.11506 A16 2.24549 0.00730 0.00326 0.00166 0.00493 2.25041 A17 2.24408 0.01421 0.01182 -0.00085 0.01097 2.25505 A18 2.02190 -0.01148 -0.00863 -0.00226 -0.01089 2.01101 A19 2.01721 -0.00272 -0.00319 0.00311 -0.00008 2.01713 A20 2.10481 0.00027 -0.00246 0.00465 0.00218 2.10699 A21 2.19466 0.01633 0.01586 0.00062 0.01647 2.21114 A22 1.98371 -0.01659 -0.01339 -0.00526 -0.01866 1.96506 A23 2.12634 0.00084 0.00382 -0.00608 -0.00226 2.12408 A24 2.05049 -0.00085 -0.00238 0.00343 0.00105 2.05154 A25 2.10636 0.00001 -0.00144 0.00265 0.00121 2.10757 A26 2.07488 -0.00017 -0.00074 0.00144 0.00071 2.07559 A27 2.08747 0.00055 0.00021 0.00185 0.00205 2.08952 A28 2.12084 -0.00039 0.00054 -0.00329 -0.00276 2.11808 A29 2.08466 0.00073 -0.00084 0.00305 0.00222 2.08688 A30 2.11443 -0.00080 -0.00019 -0.00292 -0.00312 2.11132 A31 2.08409 0.00007 0.00103 -0.00013 0.00090 2.08499 A32 2.15847 0.00105 0.00341 -0.00618 -0.00276 2.15571 A33 2.05140 -0.00049 -0.00119 0.00308 0.00188 2.05329 A34 2.07331 -0.00056 -0.00222 0.00310 0.00088 2.07419 A35 2.06558 0.01192 0.00804 0.01359 0.02163 2.08722 A36 2.05122 -0.01061 -0.01457 -0.00011 -0.01468 2.03654 A37 2.16638 -0.00130 0.00653 -0.01348 -0.00695 2.15943 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05560 0.00011 0.00023 0.00101 0.00124 -1.05436 D3 1.05560 -0.00011 -0.00023 -0.00101 -0.00124 1.05436 D4 1.06122 -0.00042 0.00028 -0.00514 -0.00484 1.05638 D5 -3.13597 -0.00031 0.00052 -0.00414 -0.00361 -3.13957 D6 -1.02477 -0.00053 0.00005 -0.00615 -0.00608 -1.03085 D7 -1.06122 0.00042 -0.00028 0.00514 0.00484 -1.05638 D8 1.02477 0.00053 -0.00005 0.00615 0.00608 1.03085 D9 3.13597 0.00031 -0.00052 0.00414 0.00361 3.13957 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.01678 -0.00022 -0.00147 0.00056 -0.00090 -1.01769 D12 1.01678 0.00022 0.00147 -0.00056 0.00090 1.01769 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.016595 0.000450 NO RMS Force 0.003706 0.000300 NO Maximum Displacement 0.151791 0.001800 NO RMS Displacement 0.025710 0.001200 NO Predicted change in Energy=-9.083868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160137 0.000000 -0.016270 2 6 0 -0.398451 -0.000000 1.481911 3 1 0 0.561705 -0.000000 2.009542 4 1 0 -0.958504 0.888464 1.791264 5 1 0 -0.958504 -0.888464 1.791264 6 8 0 -1.454599 -0.000000 -0.661250 7 6 0 -1.427648 -0.000000 -2.023113 8 6 0 -2.851228 -0.000000 -2.569872 9 6 0 -3.296139 -0.000000 -3.923523 10 6 0 -4.659733 -0.000000 -4.226507 11 6 0 -5.628772 -0.000000 -3.230996 12 6 0 -5.225980 -0.000000 -1.901049 13 6 0 -3.869192 -0.000000 -1.594796 14 1 0 -3.569257 -0.000000 -0.557177 15 1 0 -5.955164 -0.000000 -1.096334 16 1 0 -6.679868 -0.000000 -3.502972 17 1 0 -4.939873 -0.000000 -5.270737 18 7 0 -2.431911 0.000000 -5.152430 19 8 0 -1.219262 0.000000 -5.035069 20 8 0 -3.016944 0.000000 -6.243591 21 8 0 -0.383569 0.000000 -2.627135 22 1 0 0.397190 -0.881965 -0.346945 23 1 0 0.397190 0.881965 -0.346945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517017 0.000000 3 H 2.150574 1.095579 0.000000 4 H 2.166550 1.094864 1.774274 0.000000 5 H 2.166550 1.094864 1.774274 1.776929 0.000000 6 O 1.446247 2.389265 3.346432 2.655241 2.655241 7 C 2.373605 3.653004 4.496647 3.944482 3.944482 8 C 3.709831 4.736355 5.711316 4.836453 4.836453 9 C 5.010103 6.133133 7.077020 6.238004 6.238004 10 C 6.162180 7.123522 8.133371 7.120536 7.120536 11 C 6.343534 7.040437 8.110810 6.915480 6.915480 12 C 5.405105 5.894867 6.984985 5.712609 5.712609 13 C 4.030984 4.638122 5.711751 4.552678 4.552678 14 H 3.451765 3.769867 4.863424 3.622234 3.622234 15 H 5.894818 6.125717 7.219144 5.839024 5.839024 16 H 7.393510 8.019056 9.100999 7.845528 7.845528 17 H 7.103189 8.137738 9.125230 8.155521 8.155521 18 N 5.616146 6.938980 7.762447 7.153684 7.153684 19 O 5.129336 6.568467 7.266250 6.888845 6.888845 20 O 6.851341 8.157199 8.995607 8.341789 8.341789 21 O 2.620408 4.109073 4.732052 4.543365 4.543365 22 H 1.094451 2.180739 2.521499 3.089380 2.531776 23 H 1.094451 2.180739 2.521499 2.531776 3.089380 6 7 8 9 10 6 O 0.000000 7 C 1.362130 0.000000 8 C 2.365039 1.524967 0.000000 9 C 3.746157 2.665111 1.424892 0.000000 10 C 4.794157 3.911690 2.452577 1.396849 0.000000 11 C 4.901766 4.371318 2.855142 2.433264 1.389273 12 C 3.969940 3.800293 2.467139 2.795477 2.393406 13 C 2.588777 2.478829 1.409618 2.398199 2.747882 14 H 2.117218 2.595276 2.136938 3.377407 3.827939 15 H 4.521547 4.621398 3.435947 3.881161 3.387643 16 H 5.948010 5.456720 3.940706 3.409763 2.145798 17 H 5.778798 4.783595 3.414252 2.125287 1.081154 18 N 4.596285 3.286514 2.616378 1.502365 2.412576 19 O 4.380145 3.019156 2.956436 2.355621 3.534206 20 O 5.796849 4.509800 3.677455 2.336807 2.601419 21 O 2.238706 1.206210 2.468323 3.188053 4.565475 22 H 2.075036 2.630102 4.033793 5.216364 6.434387 23 H 2.075036 2.630102 4.033793 5.216364 6.434387 11 12 13 14 15 11 C 0.000000 12 C 1.389604 0.000000 13 C 2.402763 1.390923 0.000000 14 H 3.375041 2.133242 1.080099 0.000000 15 H 2.159470 1.085944 2.144701 2.446066 0.000000 16 H 1.085714 2.163319 3.397210 4.284111 2.513385 17 H 2.152935 3.381813 3.828694 4.908791 4.296098 18 N 3.729856 4.286992 3.836996 4.733910 5.372637 19 O 4.764290 5.086834 4.342534 5.057073 6.159740 20 O 3.987151 4.872116 4.726269 5.713173 5.926836 21 O 5.279848 4.896544 3.635283 3.799122 5.778063 22 H 6.738533 5.900267 4.531778 4.068755 6.456922 23 H 6.738533 5.900267 4.531778 4.068755 6.456922 16 17 18 19 20 16 H 0.000000 17 H 2.480439 0.000000 18 N 4.556955 2.510750 0.000000 19 O 5.671467 3.728067 1.218316 0.000000 20 O 4.574713 2.155017 1.238102 2.166146 0.000000 21 O 6.356923 5.267688 3.251588 2.548829 4.473636 22 H 7.798918 7.314768 5.645739 5.036793 6.870562 23 H 7.798918 7.314768 5.645739 5.036793 6.870562 21 22 23 21 O 0.000000 22 H 2.566459 0.000000 23 H 2.566459 1.763931 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 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 2.820598 2.031268 0.000000 2 6 0 4.285712 1.637845 0.000000 3 1 0 4.910700 2.537669 0.000000 4 1 0 4.534905 1.048556 0.888464 5 1 0 4.534905 1.048556 -0.888464 6 8 0 2.044000 0.811216 0.000000 7 6 0 0.692393 0.980198 0.000000 8 6 0 -0.000000 -0.378520 -0.000000 9 6 0 -1.392703 -0.679678 -0.000000 10 6 0 -1.836391 -2.004189 -0.000000 11 6 0 -0.947488 -3.071865 -0.000000 12 6 0 0.417243 -2.810121 -0.000000 13 6 0 0.863471 -1.492720 -0.000000 14 1 0 1.926733 -1.302752 -0.000000 15 1 0 1.141433 -3.619332 -0.000000 16 1 0 -1.327713 -4.088822 -0.000000 17 1 0 -2.904162 -2.173780 -0.000000 18 7 0 -2.524669 0.308125 0.000000 19 8 0 -2.281348 1.501895 0.000000 20 8 0 -3.670945 -0.159794 -0.000000 21 8 0 0.200674 2.081631 0.000000 22 1 0 2.549915 2.620072 -0.881965 23 1 0 2.549915 2.620072 0.881965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1226492 0.4716252 0.3334916 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 870.8928341070 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 3.70D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556256/Gau-3899.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 -0.000000 0.000000 -0.005912 Ang= -0.68 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.918078482 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0091 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 -0.000202396 0.000000000 -0.000584766 2 6 0.000020032 -0.000000000 0.000159062 3 1 -0.000032601 0.000000000 -0.000218074 4 1 -0.000060496 -0.000019480 -0.000033237 5 1 -0.000060496 0.000019480 -0.000033237 6 8 -0.000213158 -0.000000000 -0.000130594 7 6 0.000516176 0.000000000 0.000362491 8 6 -0.000561275 -0.000000000 -0.000685161 9 6 0.000183365 0.000000000 0.000032901 10 6 -0.000039945 0.000000000 -0.000848407 11 6 -0.000037404 -0.000000000 0.000233117 12 6 -0.000021605 0.000000000 -0.000234591 13 6 0.000646744 0.000000000 0.000562806 14 1 0.000033147 -0.000000000 0.000073383 15 1 -0.000171554 -0.000000000 -0.000071596 16 1 -0.000087881 -0.000000000 0.000228604 17 1 0.000118812 0.000000000 -0.000020222 18 7 -0.001166653 0.000000000 -0.003018900 19 8 0.000566299 0.000000000 0.000604860 20 8 0.001029245 -0.000000000 0.004145010 21 8 -0.000306294 0.000000000 -0.000659810 22 1 -0.000076030 -0.000125623 0.000068181 23 1 -0.000076030 0.000125623 0.000068181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004145010 RMS 0.000695885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004139347 RMS 0.000605965 Search for a local minimum. Step number 7 out of a maximum of 116 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 6 7 DE= -7.78D-04 DEPred=-9.08D-04 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 1.3688D+00 1.5845D-01 Trust test= 8.57D-01 RLast= 5.28D-02 DXMaxT set to 8.14D-01 ITU= 1 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00275 Eigenvalues --- 0.00369 0.00369 0.01253 0.01300 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05072 0.05407 0.05428 0.05587 Eigenvalues --- 0.11073 0.13490 0.15916 0.15970 0.16000 Eigenvalues --- 0.16000 0.16009 0.16017 0.16065 0.21353 Eigenvalues --- 0.21994 0.22077 0.24006 0.24602 0.24815 Eigenvalues --- 0.25052 0.25206 0.26111 0.28448 0.29279 Eigenvalues --- 0.29703 0.32305 0.34418 0.34725 0.34799 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35300 0.36259 0.38257 0.40981 Eigenvalues --- 0.41676 0.41765 0.42766 0.49280 0.52829 Eigenvalues --- 0.76560 0.89347 1.08763 RFO step: Lambda=-6.39315673D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.07382. Iteration 1 RMS(Cart)= 0.00335324 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 2.09D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86675 -0.00010 -0.00018 -0.00019 -0.00037 2.86637 R2 2.73301 -0.00069 -0.00055 -0.00050 -0.00105 2.73196 R3 2.06821 0.00004 0.00003 0.00011 0.00014 2.06835 R4 2.06821 0.00004 0.00003 0.00011 0.00014 2.06835 R5 2.07034 -0.00013 0.00005 -0.00040 -0.00035 2.06999 R6 2.06899 0.00001 0.00004 -0.00005 -0.00001 2.06898 R7 2.06899 0.00001 0.00004 -0.00005 -0.00001 2.06898 R8 2.57405 -0.00069 -0.00136 0.00046 -0.00090 2.57316 R9 2.88177 -0.00082 -0.00069 -0.00000 -0.00069 2.88108 R10 2.27941 0.00007 -0.00026 0.00073 0.00047 2.27988 R11 2.69266 -0.00170 -0.00046 -0.00204 -0.00249 2.69016 R12 2.66379 -0.00023 -0.00011 -0.00014 -0.00026 2.66354 R13 2.63966 0.00002 -0.00002 0.00045 0.00044 2.64010 R14 2.83906 -0.00117 0.00047 -0.00201 -0.00154 2.83752 R15 2.62535 0.00053 -0.00019 0.00166 0.00148 2.62682 R16 2.04309 -0.00001 -0.00023 0.00041 0.00019 2.04327 R17 2.62597 0.00023 -0.00014 0.00082 0.00067 2.62665 R18 2.05170 0.00003 -0.00004 0.00017 0.00013 2.05183 R19 2.62846 0.00037 -0.00029 0.00121 0.00092 2.62938 R20 2.05214 0.00006 -0.00004 0.00026 0.00022 2.05235 R21 2.04109 0.00008 -0.00013 0.00065 0.00051 2.04160 R22 2.30228 0.00062 0.00025 0.00070 0.00095 2.30324 R23 2.33967 -0.00414 -0.00047 -0.00781 -0.00828 2.33140 A1 1.87530 -0.00015 -0.00044 0.00032 -0.00012 1.87518 A2 1.95885 -0.00004 0.00039 -0.00109 -0.00070 1.95814 A3 1.95885 -0.00004 0.00039 -0.00109 -0.00070 1.95814 A4 1.89763 0.00006 -0.00024 0.00032 0.00007 1.89770 A5 1.89763 0.00006 -0.00024 0.00032 0.00007 1.89770 A6 1.87423 0.00011 0.00011 0.00129 0.00140 1.87563 A7 1.91553 -0.00023 -0.00013 -0.00066 -0.00079 1.91474 A8 1.93842 0.00000 0.00021 -0.00042 -0.00021 1.93821 A9 1.93842 0.00000 0.00021 -0.00042 -0.00021 1.93821 A10 1.88833 0.00013 -0.00011 0.00081 0.00069 1.88902 A11 1.88833 0.00013 -0.00011 0.00081 0.00069 1.88902 A12 1.89337 -0.00001 -0.00008 -0.00004 -0.00012 1.89325 A13 2.01326 -0.00055 -0.00053 -0.00013 -0.00066 2.01260 A14 1.91771 -0.00031 -0.00033 -0.00121 -0.00154 1.91617 A15 2.11506 0.00098 0.00069 0.00122 0.00191 2.11697 A16 2.25041 -0.00067 -0.00036 -0.00001 -0.00037 2.25004 A17 2.25505 -0.00165 -0.00081 -0.00135 -0.00216 2.25289 A18 2.01101 0.00091 0.00080 -0.00068 0.00012 2.01113 A19 2.01713 0.00075 0.00001 0.00204 0.00204 2.01917 A20 2.10699 0.00053 -0.00016 0.00159 0.00143 2.10842 A21 2.21114 -0.00158 -0.00122 -0.00126 -0.00248 2.20866 A22 1.96506 0.00104 0.00138 -0.00033 0.00105 1.96610 A23 2.12408 -0.00075 0.00017 -0.00269 -0.00252 2.12156 A24 2.05154 0.00025 -0.00008 0.00087 0.00079 2.05234 A25 2.10757 0.00050 -0.00009 0.00182 0.00173 2.10929 A26 2.07559 0.00010 -0.00005 0.00074 0.00068 2.07627 A27 2.08952 0.00020 -0.00015 0.00143 0.00128 2.09080 A28 2.11808 -0.00030 0.00020 -0.00216 -0.00196 2.11612 A29 2.08688 0.00014 -0.00016 0.00118 0.00102 2.08790 A30 2.11132 -0.00025 0.00023 -0.00178 -0.00155 2.10976 A31 2.08499 0.00011 -0.00007 0.00060 0.00053 2.08553 A32 2.15571 -0.00077 0.00020 -0.00286 -0.00266 2.15306 A33 2.05329 0.00037 -0.00014 0.00153 0.00140 2.05468 A34 2.07419 0.00040 -0.00006 0.00132 0.00126 2.07545 A35 2.08722 -0.00002 -0.00160 0.00348 0.00188 2.08910 A36 2.03654 -0.00122 0.00108 -0.00497 -0.00388 2.03265 A37 2.15943 0.00124 0.00051 0.00149 0.00200 2.16143 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05436 0.00001 -0.00009 0.00031 0.00022 -1.05414 D3 1.05436 -0.00001 0.00009 -0.00031 -0.00022 1.05414 D4 1.05638 0.00005 0.00036 0.00005 0.00040 1.05678 D5 -3.13957 0.00005 0.00027 0.00036 0.00062 -3.13895 D6 -1.03085 0.00004 0.00045 -0.00026 0.00018 -1.03066 D7 -1.05638 -0.00005 -0.00036 -0.00005 -0.00040 -1.05678 D8 1.03085 -0.00004 -0.00045 0.00026 -0.00018 1.03066 D9 3.13957 -0.00005 -0.00027 -0.00036 -0.00062 3.13895 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01769 -0.00010 0.00007 -0.00094 -0.00087 -1.01856 D12 1.01769 0.00010 -0.00007 0.00094 0.00087 1.01856 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004139 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.018008 0.001800 NO RMS Displacement 0.003354 0.001200 NO Predicted change in Energy=-3.678722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161326 0.000000 -0.019100 2 6 0 -0.398894 -0.000000 1.478999 3 1 0 0.561765 -0.000000 2.005328 4 1 0 -0.958995 0.888421 1.788366 5 1 0 -0.958995 -0.888421 1.788366 6 8 0 -1.455678 -0.000000 -0.663058 7 6 0 -1.428651 -0.000000 -2.024445 8 6 0 -2.852694 -0.000000 -2.568974 9 6 0 -3.296261 -0.000000 -3.921679 10 6 0 -4.659437 -0.000000 -4.227603 11 6 0 -5.628621 -0.000000 -3.231142 12 6 0 -5.226100 -0.000000 -1.900741 13 6 0 -3.869239 -0.000000 -1.592615 14 1 0 -3.569272 -0.000000 -0.554724 15 1 0 -5.956835 -0.000000 -1.097279 16 1 0 -6.680238 -0.000000 -3.501371 17 1 0 -4.938218 -0.000000 -5.272299 18 7 0 -2.428620 0.000000 -5.147180 19 8 0 -1.215619 0.000000 -5.028212 20 8 0 -3.012364 0.000000 -6.234062 21 8 0 -0.385473 0.000000 -2.630516 22 1 0 0.395559 -0.882479 -0.349395 23 1 0 0.395559 0.882479 -0.349395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516819 0.000000 3 H 2.149690 1.095394 0.000000 4 H 2.166219 1.094858 1.774564 0.000000 5 H 2.166219 1.094858 1.774564 1.776843 0.000000 6 O 1.445693 2.388556 3.345199 2.654330 2.654330 7 C 2.372239 3.651646 4.494532 3.943019 3.943019 8 C 3.707468 4.733627 5.708132 4.833405 4.833405 9 C 5.005790 6.128789 7.072041 6.233516 6.233516 10 C 6.159910 7.121624 8.130828 7.118598 7.118598 11 C 6.341019 7.038144 8.108113 6.913043 6.913043 12 C 5.403009 5.892755 6.982604 5.710253 5.710253 13 C 4.027974 4.634448 5.707801 4.548610 4.548610 14 H 3.449782 3.766607 4.859973 3.618413 3.618413 15 H 5.894947 6.126004 7.219302 5.839062 5.839062 16 H 7.390699 8.016195 9.097821 7.842400 7.842400 17 H 7.100337 8.135446 9.122152 8.153312 8.153312 18 N 5.606944 6.930082 7.752468 7.144990 7.144990 19 O 5.118860 6.558265 7.254638 6.879018 6.879018 20 O 6.837702 8.143803 8.981199 8.328563 8.328563 21 O 2.621018 4.109537 4.731628 4.543648 4.543648 22 H 1.094525 2.180126 2.520141 3.088840 2.530786 23 H 1.094525 2.180126 2.520141 2.530786 3.088840 6 7 8 9 10 6 O 0.000000 7 C 1.361655 0.000000 8 C 2.363085 1.524602 0.000000 9 C 3.742507 2.662229 1.423573 0.000000 10 C 4.792708 3.910483 2.452624 1.397081 0.000000 11 C 4.899848 4.369882 2.853811 2.432435 1.390054 12 C 3.968368 3.799464 2.465683 2.794364 2.394868 13 C 2.586379 2.478497 1.409483 2.398508 2.750922 14 H 2.116369 2.596601 2.137917 3.378005 3.831253 15 H 4.522053 4.622130 3.435343 3.880192 3.388535 16 H 5.945759 5.455317 3.939474 3.409979 2.147336 17 H 5.776953 4.781801 3.414289 2.126076 1.081254 18 N 4.588460 3.278934 2.612849 1.501551 2.412916 19 O 4.371750 3.011312 2.954296 2.356584 3.535655 20 O 5.784406 4.497669 3.668564 2.329745 2.595906 21 O 2.239695 1.206459 2.467989 3.184304 4.562615 22 H 2.074665 2.629126 4.031929 5.212439 6.432126 23 H 2.074665 2.629126 4.031929 5.212439 6.432126 11 12 13 14 15 11 C 0.000000 12 C 1.389961 0.000000 13 C 2.404203 1.391407 0.000000 14 H 3.377000 2.134676 1.080370 0.000000 15 H 2.158958 1.086059 2.145557 2.448433 0.000000 16 H 1.085782 2.162530 3.397803 4.284955 2.510572 17 H 2.154757 3.383826 3.831812 4.912181 4.297485 18 N 3.729773 4.285471 3.835402 4.731991 5.371220 19 O 4.764876 5.085768 4.341085 5.054877 6.158844 20 O 3.982753 4.866035 4.719879 5.706577 5.920849 21 O 5.277438 4.895329 3.635088 3.800723 5.778486 22 H 6.736021 5.898178 4.529114 4.067041 6.456858 23 H 6.736021 5.898178 4.529114 4.067041 6.456858 16 17 18 19 20 16 H 0.000000 17 H 2.484113 0.000000 18 N 4.559051 2.512715 0.000000 19 O 5.673914 3.730592 1.218821 0.000000 20 O 4.573937 2.152650 1.233722 2.163878 0.000000 21 O 6.354720 5.263697 3.241611 2.537339 4.459383 22 H 7.796194 7.311835 5.636798 5.026529 6.857260 23 H 7.796194 7.311835 5.636798 5.026529 6.857260 21 22 23 21 O 0.000000 22 H 2.567546 0.000000 23 H 2.567546 1.764958 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 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 2.815528 2.031745 -0.000000 2 6 0 4.280865 1.639919 -0.000000 3 1 0 4.904090 2.540739 -0.000000 4 1 0 4.530407 1.050724 0.888421 5 1 0 4.530407 1.050724 -0.888421 6 8 0 2.040663 0.811248 -0.000000 7 6 0 0.689440 0.979476 -0.000000 8 6 0 -0.000000 -0.380334 0.000000 9 6 0 -1.391447 -0.681057 0.000000 10 6 0 -1.837251 -2.005102 0.000000 11 6 0 -0.946803 -3.072507 0.000000 12 6 0 0.418200 -2.810293 0.000000 13 6 0 0.865538 -1.492757 0.000000 14 1 0 1.928965 -1.302171 0.000000 15 1 0 1.141451 -3.620499 0.000000 16 1 0 -1.324757 -4.090384 0.000000 17 1 0 -2.905246 -2.173910 0.000000 18 7 0 -2.520241 0.309134 0.000000 19 8 0 -2.275975 1.503227 -0.000000 20 8 0 -3.661857 -0.158609 0.000000 21 8 0 0.194953 2.079943 -0.000000 22 1 0 2.544837 2.619914 -0.882479 23 1 0 2.544837 2.619914 0.882479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1226720 0.4728731 0.3341178 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 871.4574070958 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 3.70D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556256/Gau-3899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000197 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') Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. 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) = -703.918110129 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0091 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 -0.000049729 0.000000000 -0.000368413 2 6 -0.000061403 -0.000000000 0.000141489 3 1 0.000009139 0.000000000 -0.000059487 4 1 -0.000024604 -0.000004843 0.000012341 5 1 -0.000024604 0.000004843 0.000012341 6 8 0.000151596 0.000000000 -0.000037828 7 6 0.000547550 0.000000000 -0.000198691 8 6 -0.000189261 -0.000000000 -0.000064178 9 6 0.000189911 0.000000000 0.000162452 10 6 -0.000316577 -0.000000000 0.000039924 11 6 0.000367626 0.000000000 0.000010784 12 6 0.000172855 0.000000000 -0.000180580 13 6 -0.000124402 -0.000000000 0.000233810 14 1 -0.000082121 0.000000000 -0.000166482 15 1 -0.000067520 -0.000000000 -0.000065666 16 1 -0.000001829 -0.000000000 0.000077010 17 1 0.000017846 -0.000000000 0.000175289 18 7 0.000668165 0.000000000 0.000699237 19 8 0.000103348 -0.000000000 0.000244763 20 8 -0.000771533 -0.000000000 -0.001116910 21 8 -0.000467431 -0.000000000 0.000437290 22 1 -0.000023511 -0.000002429 0.000005752 23 1 -0.000023511 0.000002429 0.000005752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116910 RMS 0.000250880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349116 RMS 0.000172084 Search for a local minimum. Step number 8 out of a maximum of 116 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 3 4 5 6 7 8 DE= -3.16D-05 DEPred=-3.68D-05 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 1.3688D+00 3.9114D-02 Trust test= 8.60D-01 RLast= 1.30D-02 DXMaxT set to 8.14D-01 ITU= 1 1 0 1 1 1 0 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00276 Eigenvalues --- 0.00369 0.00369 0.01254 0.01301 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05077 0.05409 0.05441 0.05592 Eigenvalues --- 0.11057 0.13488 0.15547 0.15973 0.16000 Eigenvalues --- 0.16002 0.16013 0.16026 0.16067 0.20727 Eigenvalues --- 0.21992 0.22038 0.24105 0.24788 0.24811 Eigenvalues --- 0.25028 0.25454 0.26129 0.28478 0.29145 Eigenvalues --- 0.29786 0.32313 0.34422 0.34775 0.34805 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34856 0.35406 0.36640 0.38514 0.40629 Eigenvalues --- 0.41734 0.41761 0.43912 0.48956 0.63208 Eigenvalues --- 0.78682 0.88935 1.08061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-5.87924402D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95521 0.04479 Iteration 1 RMS(Cart)= 0.00080646 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.47D-11 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86637 0.00012 0.00002 0.00036 0.00038 2.86675 R2 2.73196 -0.00029 0.00005 -0.00086 -0.00082 2.73115 R3 2.06835 -0.00001 -0.00001 -0.00002 -0.00003 2.06832 R4 2.06835 -0.00001 -0.00001 -0.00002 -0.00003 2.06832 R5 2.06999 -0.00002 0.00002 -0.00009 -0.00007 2.06992 R6 2.06898 0.00001 0.00000 0.00003 0.00003 2.06901 R7 2.06898 0.00001 0.00000 0.00003 0.00003 2.06901 R8 2.57316 -0.00029 0.00004 -0.00076 -0.00072 2.57243 R9 2.88108 0.00001 0.00003 0.00015 0.00018 2.88126 R10 2.27988 -0.00062 -0.00002 -0.00065 -0.00067 2.27921 R11 2.69016 -0.00005 0.00011 -0.00021 -0.00010 2.69006 R12 2.66354 0.00005 0.00001 0.00020 0.00021 2.66375 R13 2.64010 0.00005 -0.00002 0.00022 0.00020 2.64030 R14 2.83752 0.00014 0.00007 0.00010 0.00016 2.83768 R15 2.62682 -0.00030 -0.00007 -0.00050 -0.00057 2.62625 R16 2.04327 -0.00017 -0.00001 -0.00042 -0.00043 2.04284 R17 2.62665 -0.00030 -0.00003 -0.00062 -0.00065 2.62600 R18 2.05183 -0.00002 -0.00001 -0.00002 -0.00003 2.05180 R19 2.62938 -0.00023 -0.00004 -0.00036 -0.00040 2.62897 R20 2.05235 -0.00000 -0.00001 0.00002 0.00001 2.05236 R21 2.04160 -0.00018 -0.00002 -0.00045 -0.00048 2.04113 R22 2.30324 0.00013 -0.00004 0.00015 0.00011 2.30334 R23 2.33140 0.00135 0.00037 0.00167 0.00204 2.33343 A1 1.87518 -0.00008 0.00001 -0.00036 -0.00035 1.87483 A2 1.95814 0.00002 0.00003 -0.00003 0.00001 1.95815 A3 1.95814 0.00002 0.00003 -0.00003 0.00001 1.95815 A4 1.89770 0.00002 -0.00000 0.00002 0.00001 1.89771 A5 1.89770 0.00002 -0.00000 0.00002 0.00001 1.89771 A6 1.87563 0.00001 -0.00006 0.00038 0.00032 1.87595 A7 1.91474 -0.00009 0.00004 -0.00054 -0.00050 1.91424 A8 1.93821 0.00003 0.00001 0.00011 0.00012 1.93833 A9 1.93821 0.00003 0.00001 0.00011 0.00012 1.93833 A10 1.88902 0.00003 -0.00003 0.00024 0.00020 1.88922 A11 1.88902 0.00003 -0.00003 0.00024 0.00020 1.88922 A12 1.89325 -0.00003 0.00001 -0.00015 -0.00014 1.89311 A13 2.01260 -0.00027 0.00003 -0.00099 -0.00096 2.01165 A14 1.91617 -0.00002 0.00007 -0.00004 0.00003 1.91620 A15 2.11697 -0.00015 -0.00009 -0.00050 -0.00058 2.11638 A16 2.25004 0.00017 0.00002 0.00054 0.00056 2.25060 A17 2.25289 -0.00002 0.00010 -0.00033 -0.00023 2.25265 A18 2.01113 -0.00003 -0.00001 -0.00004 -0.00005 2.01108 A19 2.01917 0.00005 -0.00009 0.00037 0.00028 2.01945 A20 2.10842 -0.00013 -0.00006 -0.00024 -0.00030 2.10812 A21 2.20866 0.00012 0.00011 0.00016 0.00027 2.20893 A22 1.96610 0.00001 -0.00005 0.00008 0.00003 1.96613 A23 2.12156 -0.00001 0.00011 -0.00025 -0.00014 2.12142 A24 2.05234 0.00003 -0.00004 0.00021 0.00018 2.05251 A25 2.10929 -0.00002 -0.00008 0.00004 -0.00004 2.10925 A26 2.07627 0.00013 -0.00003 0.00043 0.00040 2.07667 A27 2.09080 0.00001 -0.00006 0.00036 0.00030 2.09109 A28 2.11612 -0.00014 0.00009 -0.00078 -0.00070 2.11542 A29 2.08790 0.00004 -0.00005 0.00017 0.00012 2.08802 A30 2.10976 -0.00012 0.00007 -0.00072 -0.00065 2.10911 A31 2.08553 0.00008 -0.00002 0.00056 0.00053 2.08606 A32 2.15306 -0.00008 0.00012 -0.00048 -0.00036 2.15270 A33 2.05468 0.00007 -0.00006 0.00046 0.00040 2.05509 A34 2.07545 0.00001 -0.00006 0.00001 -0.00004 2.07540 A35 2.08910 -0.00024 -0.00008 -0.00053 -0.00061 2.08849 A36 2.03265 -0.00006 0.00017 -0.00077 -0.00059 2.03206 A37 2.16143 0.00030 -0.00009 0.00129 0.00120 2.16264 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05414 -0.00000 -0.00001 0.00002 0.00001 -1.05414 D3 1.05414 0.00000 0.00001 -0.00002 -0.00001 1.05414 D4 1.05678 0.00001 -0.00002 0.00023 0.00021 1.05700 D5 -3.13895 0.00001 -0.00003 0.00025 0.00022 -3.13873 D6 -1.03066 0.00002 -0.00001 0.00021 0.00020 -1.03046 D7 -1.05678 -0.00001 0.00002 -0.00023 -0.00021 -1.05700 D8 1.03066 -0.00002 0.00001 -0.00021 -0.00020 1.03046 D9 3.13895 -0.00001 0.00003 -0.00025 -0.00022 3.13873 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.01856 -0.00001 0.00004 -0.00024 -0.00020 -1.01876 D12 1.01856 0.00001 -0.00004 0.00024 0.00020 1.01876 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.003311 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-2.939661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161652 0.000000 -0.019904 2 6 0 -0.398612 -0.000000 1.478496 3 1 0 0.562501 -0.000000 2.003914 4 1 0 -0.958591 0.888387 1.788231 5 1 0 -0.958591 -0.888387 1.788231 6 8 0 -1.456120 -0.000000 -0.662659 7 6 0 -1.428862 -0.000000 -2.023660 8 6 0 -2.852886 -0.000000 -2.568511 9 6 0 -3.295848 -0.000000 -3.921357 10 6 0 -4.659085 -0.000000 -4.227488 11 6 0 -5.628055 -0.000000 -3.231240 12 6 0 -5.226158 -0.000000 -1.901009 13 6 0 -3.869664 -0.000000 -1.592233 14 1 0 -3.570347 -0.000000 -0.554416 15 1 0 -5.957737 -0.000000 -1.098308 16 1 0 -6.679738 -0.000000 -3.501147 17 1 0 -4.937852 -0.000000 -5.271952 18 7 0 -2.427955 0.000000 -5.146786 19 8 0 -1.214991 0.000000 -5.026871 20 8 0 -3.012675 0.000000 -6.234368 21 8 0 -0.385530 0.000000 -2.628764 22 1 0 0.394900 -0.882570 -0.350465 23 1 0 0.394900 0.882570 -0.350465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517020 0.000000 3 H 2.149473 1.095355 0.000000 4 H 2.166494 1.094872 1.774675 0.000000 5 H 2.166494 1.094872 1.774675 1.776774 0.000000 6 O 1.445262 2.388067 3.344464 2.653984 2.653984 7 C 2.370835 3.650549 4.492981 3.942195 3.942195 8 C 3.706500 4.733046 5.707183 4.833093 4.833093 9 C 5.004450 6.128000 7.070763 6.233089 6.233089 10 C 6.158788 7.121087 8.129904 7.118411 7.118411 11 C 6.339893 7.037661 8.107393 6.912902 6.912902 12 C 5.402572 5.892898 6.982621 5.710679 5.710679 13 C 4.027602 4.634391 5.707570 4.548749 4.548749 14 H 3.450348 3.767310 4.860605 3.619184 3.619184 15 H 5.895554 6.127298 7.220615 5.840617 5.840617 16 H 7.389486 8.015571 9.097017 7.842084 7.842084 17 H 7.099021 8.134693 9.120971 8.152910 8.152910 18 N 5.605449 6.929112 7.750828 7.144420 7.144420 19 O 5.116566 6.556392 7.251994 6.877543 6.877543 20 O 6.837243 8.143806 8.980599 8.328901 8.328901 21 O 2.618448 4.107280 4.728685 4.541748 4.541748 22 H 1.094510 2.180296 2.519945 3.089053 2.531007 23 H 1.094510 2.180296 2.519945 2.531007 3.089053 6 7 8 9 10 6 O 0.000000 7 C 1.361274 0.000000 8 C 2.362886 1.524699 0.000000 9 C 3.742153 2.662122 1.423519 0.000000 10 C 4.792389 3.910397 2.452460 1.397188 0.000000 11 C 4.899250 4.369379 2.853204 2.432170 1.389753 12 C 3.968211 3.799277 2.465356 2.794263 2.394594 13 C 2.586369 2.478638 1.409594 2.398767 2.750955 14 H 2.116996 2.597043 2.138066 3.378112 3.831033 15 H 4.522648 4.622444 3.435345 3.880111 3.387958 16 H 5.945015 5.454784 3.938859 3.409882 2.147233 17 H 5.776508 4.781675 3.414041 2.126096 1.081025 18 N 4.588231 3.279041 2.613058 1.501638 2.413100 19 O 4.370868 3.010817 2.954020 2.356295 3.535646 20 O 5.785050 4.498725 3.669337 2.330280 2.595811 21 O 2.238689 1.206106 2.468092 3.184454 4.562806 22 H 2.074288 2.627664 4.030728 5.210740 6.430630 23 H 2.074288 2.627664 4.030728 5.210740 6.430630 11 12 13 14 15 11 C 0.000000 12 C 1.389617 0.000000 13 C 2.403806 1.391193 0.000000 14 H 3.376322 2.134250 1.080118 0.000000 15 H 2.158260 1.086064 2.145695 2.448561 0.000000 16 H 1.085766 2.161791 3.397127 4.283870 2.508968 17 H 2.154271 3.383250 3.831626 4.911743 4.296448 18 N 3.729606 4.285442 3.835802 4.732328 5.371177 19 O 4.764391 5.085320 4.340971 5.054756 6.158510 20 O 3.982335 4.865954 4.720577 5.707263 5.920515 21 O 5.277030 4.895029 3.635050 3.800786 5.778562 22 H 6.734522 5.897407 4.528513 4.067396 6.457104 23 H 6.734522 5.897407 4.528513 4.067396 6.457104 16 17 18 19 20 16 H 0.000000 17 H 2.483932 0.000000 18 N 4.559144 2.513016 0.000000 19 O 5.673737 3.730919 1.218876 0.000000 20 O 4.573604 2.152336 1.234800 2.165575 0.000000 21 O 6.354377 5.264036 3.242212 2.537504 4.461196 22 H 7.794629 7.310144 5.634903 5.023888 6.856442 23 H 7.794629 7.310144 5.634903 5.023888 6.856442 21 22 23 21 O 0.000000 22 H 2.564887 0.000000 23 H 2.564887 1.765140 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 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 2.815373 2.030179 -0.000000 2 6 0 4.280890 1.638246 -0.000000 3 1 0 4.903675 2.539323 -0.000000 4 1 0 4.530537 1.049019 0.888387 5 1 0 4.530537 1.049019 -0.888387 6 8 0 2.041125 0.809801 -0.000000 7 6 0 0.690389 0.978846 -0.000000 8 6 0 0.000000 -0.380592 0.000000 9 6 0 -1.391665 -0.680053 0.000000 10 6 0 -1.838296 -2.003931 0.000000 11 6 0 -0.948532 -3.071513 0.000000 12 6 0 0.416359 -2.810535 0.000000 13 6 0 0.864917 -1.493640 0.000000 14 1 0 1.928290 -1.304186 0.000000 15 1 0 1.138388 -3.621837 0.000000 16 1 0 -1.326645 -4.089314 0.000000 17 1 0 -2.906136 -2.172253 0.000000 18 7 0 -2.519901 0.310905 -0.000000 19 8 0 -2.274143 1.504749 -0.000000 20 8 0 -3.662531 -0.157205 -0.000000 21 8 0 0.197391 2.079594 -0.000000 22 1 0 2.544655 2.618170 -0.882570 23 1 0 2.544655 2.618170 0.882570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1228634 0.4729414 0.3341690 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 871.4986587736 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 3.70D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556256/Gau-3899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000267 Ang= 0.03 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') Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. 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) = -703.918112654 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0091 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 -0.000041503 -0.000000000 -0.000021280 2 6 0.000018251 -0.000000000 0.000056320 3 1 0.000005424 0.000000000 0.000006011 4 1 -0.000002616 -0.000001470 -0.000003503 5 1 -0.000002616 0.000001470 -0.000003503 6 8 -0.000034097 -0.000000000 0.000099016 7 6 -0.000004899 0.000000000 -0.000093977 8 6 -0.000086957 -0.000000000 -0.000038886 9 6 0.000056353 0.000000000 0.000065132 10 6 -0.000097697 -0.000000000 0.000027844 11 6 0.000071309 0.000000000 -0.000102450 12 6 0.000077041 0.000000000 0.000063910 13 6 -0.000008737 -0.000000000 0.000035568 14 1 0.000013779 0.000000000 -0.000006634 15 1 -0.000017869 -0.000000000 -0.000015313 16 1 -0.000009292 -0.000000000 0.000014360 17 1 -0.000003982 -0.000000000 0.000024175 18 7 0.000024128 -0.000000000 0.000072232 19 8 -0.000191648 -0.000000000 -0.000119468 20 8 0.000189895 0.000000000 -0.000005772 21 8 0.000018965 0.000000000 -0.000090127 22 1 0.000013383 0.000012087 0.000018173 23 1 0.000013383 -0.000012087 0.000018173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191648 RMS 0.000051602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208895 RMS 0.000049478 Search for a local minimum. Step number 9 out of a maximum of 116 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 3 4 5 6 7 8 9 DE= -2.53D-06 DEPred=-2.94D-06 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-03 DXNew= 1.3688D+00 1.1310D-02 Trust test= 8.59D-01 RLast= 3.77D-03 DXMaxT set to 8.14D-01 ITU= 1 1 1 0 1 1 1 0 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00276 Eigenvalues --- 0.00369 0.00369 0.01254 0.01300 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05080 0.05418 0.05468 0.05594 Eigenvalues --- 0.10968 0.13486 0.14711 0.15972 0.16000 Eigenvalues --- 0.16006 0.16023 0.16039 0.16070 0.20034 Eigenvalues --- 0.21986 0.22007 0.24122 0.24465 0.24803 Eigenvalues --- 0.25174 0.26008 0.27212 0.28334 0.29720 Eigenvalues --- 0.31195 0.32062 0.34499 0.34800 0.34805 Eigenvalues --- 0.34809 0.34812 0.34813 0.34813 0.34814 Eigenvalues --- 0.34903 0.36199 0.38671 0.39044 0.40784 Eigenvalues --- 0.41682 0.42097 0.44148 0.50859 0.61935 Eigenvalues --- 0.81330 0.90491 1.09301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-5.98520493D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91798 0.07584 0.00618 Iteration 1 RMS(Cart)= 0.00076077 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.87D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86675 0.00005 -0.00003 0.00022 0.00019 2.86694 R2 2.73115 0.00004 0.00007 -0.00006 0.00001 2.73116 R3 2.06832 -0.00001 0.00000 -0.00002 -0.00002 2.06830 R4 2.06832 -0.00001 0.00000 -0.00002 -0.00002 2.06830 R5 2.06992 0.00001 0.00001 0.00000 0.00001 2.06993 R6 2.06901 -0.00000 -0.00000 0.00000 0.00000 2.06901 R7 2.06901 -0.00000 -0.00000 0.00000 0.00000 2.06901 R8 2.57243 0.00017 0.00006 0.00032 0.00038 2.57282 R9 2.88126 -0.00002 -0.00001 -0.00004 -0.00005 2.88121 R10 2.27921 0.00006 0.00005 -0.00004 0.00001 2.27922 R11 2.69006 -0.00004 0.00002 -0.00013 -0.00010 2.68996 R12 2.66375 -0.00003 -0.00002 -0.00004 -0.00006 2.66369 R13 2.64030 0.00004 -0.00002 0.00007 0.00005 2.64035 R14 2.83768 0.00006 -0.00000 0.00010 0.00009 2.83777 R15 2.62625 -0.00007 0.00004 -0.00024 -0.00020 2.62605 R16 2.04284 -0.00002 0.00003 -0.00011 -0.00008 2.04276 R17 2.62600 0.00005 0.00005 0.00000 0.00005 2.62605 R18 2.05180 0.00001 0.00000 0.00001 0.00001 2.05181 R19 2.62897 -0.00006 0.00003 -0.00018 -0.00015 2.62882 R20 2.05236 0.00000 -0.00000 0.00000 0.00000 2.05237 R21 2.04113 -0.00000 0.00004 -0.00008 -0.00004 2.04108 R22 2.30334 -0.00020 -0.00001 -0.00018 -0.00019 2.30315 R23 2.33343 -0.00008 -0.00012 0.00010 -0.00002 2.33341 A1 1.87483 0.00002 0.00003 0.00006 0.00009 1.87492 A2 1.95815 -0.00002 0.00000 -0.00014 -0.00013 1.95801 A3 1.95815 -0.00002 0.00000 -0.00014 -0.00013 1.95801 A4 1.89771 0.00001 -0.00000 0.00014 0.00014 1.89785 A5 1.89771 0.00001 -0.00000 0.00014 0.00014 1.89785 A6 1.87595 0.00000 -0.00003 -0.00005 -0.00009 1.87586 A7 1.91424 0.00001 0.00005 -0.00005 -0.00000 1.91424 A8 1.93833 -0.00000 -0.00001 -0.00001 -0.00002 1.93831 A9 1.93833 -0.00000 -0.00001 -0.00001 -0.00002 1.93831 A10 1.88922 0.00000 -0.00002 0.00006 0.00004 1.88926 A11 1.88922 0.00000 -0.00002 0.00006 0.00004 1.88926 A12 1.89311 0.00000 0.00001 -0.00005 -0.00003 1.89308 A13 2.01165 0.00016 0.00008 0.00038 0.00046 2.01211 A14 1.91620 -0.00010 0.00001 -0.00041 -0.00040 1.91580 A15 2.11638 0.00013 0.00004 0.00039 0.00042 2.11681 A16 2.25060 -0.00003 -0.00004 0.00003 -0.00002 2.25058 A17 2.25265 -0.00001 0.00003 -0.00005 -0.00001 2.25264 A18 2.01108 -0.00005 0.00000 -0.00024 -0.00023 2.01085 A19 2.01945 0.00007 -0.00004 0.00028 0.00025 2.01970 A20 2.10812 -0.00003 0.00002 -0.00010 -0.00009 2.10803 A21 2.20893 -0.00005 -0.00001 -0.00003 -0.00003 2.20890 A22 1.96613 0.00008 -0.00001 0.00013 0.00012 1.96625 A23 2.12142 -0.00002 0.00003 -0.00015 -0.00013 2.12129 A24 2.05251 0.00002 -0.00002 0.00012 0.00010 2.05262 A25 2.10925 0.00000 -0.00001 0.00003 0.00002 2.10928 A26 2.07667 0.00003 -0.00004 0.00020 0.00016 2.07683 A27 2.09109 0.00000 -0.00003 0.00010 0.00006 2.09116 A28 2.11542 -0.00003 0.00007 -0.00029 -0.00022 2.11520 A29 2.08802 -0.00000 -0.00002 0.00003 0.00002 2.08803 A30 2.10911 -0.00002 0.00006 -0.00026 -0.00020 2.10891 A31 2.08606 0.00003 -0.00005 0.00023 0.00018 2.08624 A32 2.15270 -0.00004 0.00005 -0.00026 -0.00021 2.15249 A33 2.05509 0.00000 -0.00004 0.00007 0.00003 2.05512 A34 2.07540 0.00004 -0.00000 0.00018 0.00018 2.07558 A35 2.08849 0.00002 0.00004 0.00001 0.00005 2.08854 A36 2.03206 0.00019 0.00007 0.00032 0.00040 2.03246 A37 2.16264 -0.00021 -0.00011 -0.00034 -0.00045 2.16219 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05414 0.00000 -0.00000 0.00003 0.00003 -1.05410 D3 1.05414 -0.00000 0.00000 -0.00003 -0.00003 1.05410 D4 1.05700 -0.00001 -0.00002 -0.00013 -0.00015 1.05684 D5 -3.13873 -0.00001 -0.00002 -0.00010 -0.00012 -3.13885 D6 -1.03046 -0.00001 -0.00002 -0.00017 -0.00019 -1.03065 D7 -1.05700 0.00001 0.00002 0.00013 0.00015 -1.05684 D8 1.03046 0.00001 0.00002 0.00017 0.00019 1.03065 D9 3.13873 0.00001 0.00002 0.00010 0.00012 3.13885 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.01876 -0.00001 0.00002 -0.00005 -0.00003 -1.01878 D12 1.01876 0.00001 -0.00002 0.00005 0.00003 1.01878 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002445 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-2.992546D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161802 0.000000 -0.019736 2 6 0 -0.399544 -0.000000 1.478640 3 1 0 0.561307 -0.000000 2.004550 4 1 0 -0.959710 0.888377 1.788067 5 1 0 -0.959710 -0.888377 1.788067 6 8 0 -1.455889 -0.000000 -0.663273 7 6 0 -1.428439 -0.000000 -2.024472 8 6 0 -2.852583 -0.000000 -2.568935 9 6 0 -3.295869 -0.000000 -3.921617 10 6 0 -4.659237 -0.000000 -4.227289 11 6 0 -5.627668 -0.000000 -3.230665 12 6 0 -5.225355 -0.000000 -1.900532 13 6 0 -3.868850 -0.000000 -1.592169 14 1 0 -3.569053 -0.000000 -0.554514 15 1 0 -5.956847 -0.000000 -1.097751 16 1 0 -6.679499 -0.000000 -3.500017 17 1 0 -4.938457 -0.000000 -5.271590 18 7 0 -2.428216 0.000000 -5.147276 19 8 0 -1.215322 0.000000 -5.027695 20 8 0 -3.012737 0.000000 -6.234952 21 8 0 -0.385274 0.000000 -2.629874 22 1 0 0.395052 -0.882532 -0.349849 23 1 0 0.395052 0.882532 -0.349849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517119 0.000000 3 H 2.149562 1.095361 0.000000 4 H 2.166569 1.094872 1.774703 0.000000 5 H 2.166569 1.094872 1.774703 1.776754 0.000000 6 O 1.445269 2.388232 3.344601 2.654143 2.654143 7 C 2.371358 3.651085 4.493563 3.942636 3.942636 8 C 3.706578 4.732891 5.707136 4.832768 4.832768 9 C 5.004704 6.127926 7.070874 6.232764 6.232764 10 C 6.158769 7.120577 8.129570 7.117600 7.117600 11 C 6.339224 7.036394 8.106225 6.911347 6.911347 12 C 5.401571 5.891286 6.981055 5.708827 5.708827 13 C 4.026754 4.633136 5.706372 4.547340 4.547340 14 H 3.448963 3.765568 4.858877 3.617399 3.617399 15 H 5.894460 6.125472 7.218767 5.838539 5.838539 16 H 7.388690 8.014042 9.095578 7.840219 7.840219 17 H 7.099184 8.134331 9.120834 8.152203 8.152203 18 N 5.606095 6.929521 7.751506 7.144558 7.144558 19 O 5.117574 6.557278 7.253198 6.878166 6.878166 20 O 6.837890 8.144217 8.981268 8.329044 8.329044 21 O 2.619687 4.108538 4.730105 4.542840 4.542840 22 H 1.094497 2.180279 2.519860 3.089043 2.531028 23 H 1.094497 2.180279 2.519860 2.531028 3.089043 6 7 8 9 10 6 O 0.000000 7 C 1.361476 0.000000 8 C 2.362690 1.524673 0.000000 9 C 3.741970 2.662040 1.423465 0.000000 10 C 4.792041 3.910302 2.452374 1.397214 0.000000 11 C 4.898494 4.369031 2.852891 2.432017 1.389648 12 C 3.967327 3.798939 2.465118 2.794227 2.394638 13 C 2.585581 2.478405 1.409564 2.398883 2.751104 14 H 2.115961 2.596730 2.138041 3.378167 3.831159 15 H 4.521879 4.622261 3.435234 3.880081 3.387891 16 H 5.944176 5.454436 3.938553 3.409795 2.147181 17 H 5.776233 4.781632 3.413974 2.126152 1.080985 18 N 4.588213 3.278941 2.613031 1.501686 2.413261 19 O 4.371047 3.010775 2.954002 2.356286 3.535703 20 O 5.785100 4.498682 3.669514 2.330597 2.596473 21 O 2.239137 1.206111 2.468062 3.184363 4.562729 22 H 2.074387 2.628373 4.031171 5.211458 6.431116 23 H 2.074387 2.628373 4.031171 5.211458 6.431116 11 12 13 14 15 11 C 0.000000 12 C 1.389644 0.000000 13 C 2.403770 1.391112 0.000000 14 H 3.376341 2.134268 1.080095 0.000000 15 H 2.158166 1.086065 2.145735 2.448809 0.000000 16 H 1.085771 2.161686 3.397004 4.283790 2.508607 17 H 2.154156 3.383244 3.831736 4.911830 4.296283 18 N 3.729597 4.285479 3.835911 4.732332 5.371209 19 O 4.764254 5.085225 4.340974 5.054641 6.158451 20 O 3.982915 4.866506 4.721056 5.707614 5.921032 21 O 5.276708 4.894724 3.634850 3.800469 5.778393 22 H 6.734325 5.896818 4.528033 4.066311 6.456380 23 H 6.734325 5.896818 4.528033 4.066311 6.456380 16 17 18 19 20 16 H 0.000000 17 H 2.483888 0.000000 18 N 4.559263 2.513318 0.000000 19 O 5.673714 3.731115 1.218774 0.000000 20 O 4.574388 2.153246 1.234789 2.165218 0.000000 21 O 6.354087 5.264043 3.242056 2.537426 4.460959 22 H 7.794338 7.310863 5.636045 5.025377 6.857574 23 H 7.794338 7.310863 5.636045 5.025377 6.857574 21 22 23 21 O 0.000000 22 H 2.566376 0.000000 23 H 2.566376 1.765064 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 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 2.814898 2.031111 0.000000 2 6 0 4.280475 1.639021 0.000000 3 1 0 4.903342 2.540050 0.000000 4 1 0 4.530045 1.049745 0.888377 5 1 0 4.530045 1.049745 -0.888377 6 8 0 2.040427 0.810867 0.000000 7 6 0 0.689441 0.979555 0.000000 8 6 0 0.000000 -0.380334 0.000000 9 6 0 -1.391410 -0.680721 -0.000000 10 6 0 -1.837039 -2.004965 -0.000000 11 6 0 -0.946395 -3.071676 -0.000000 12 6 0 0.418331 -2.809698 0.000000 13 6 0 0.865924 -1.492559 0.000000 14 1 0 1.929106 -1.302164 0.000000 15 1 0 1.140791 -3.620617 0.000000 16 1 0 -1.323542 -4.089841 -0.000000 17 1 0 -2.904694 -2.174205 -0.000000 18 7 0 -2.520316 0.309546 -0.000000 19 8 0 -2.275401 1.503459 -0.000000 20 8 0 -3.662823 -0.158838 -0.000000 21 8 0 0.195666 2.079959 -0.000000 22 1 0 2.544410 2.619242 -0.882532 23 1 0 2.544410 2.619242 0.882532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1228148 0.4729576 0.3341726 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 871.4951083229 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 3.70D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556256/Gau-3899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000238 Ang= -0.03 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') Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. 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) = -703.918112874 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0091 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 -0.000032787 -0.000000000 -0.000020954 2 6 0.000006864 0.000000000 0.000005378 3 1 0.000000626 -0.000000000 0.000001219 4 1 0.000001023 0.000000587 -0.000004139 5 1 0.000001023 -0.000000587 -0.000004139 6 8 0.000077556 0.000000000 0.000009290 7 6 -0.000000707 0.000000000 -0.000020939 8 6 -0.000010616 0.000000000 -0.000027341 9 6 0.000025773 0.000000000 0.000014700 10 6 -0.000005715 -0.000000000 -0.000003134 11 6 -0.000015277 0.000000000 -0.000042653 12 6 0.000011897 -0.000000000 0.000042039 13 6 -0.000045970 -0.000000000 0.000007175 14 1 -0.000001431 0.000000000 -0.000006690 15 1 -0.000006679 -0.000000000 -0.000005126 16 1 -0.000005824 -0.000000000 0.000002165 17 1 0.000000006 0.000000000 -0.000018249 18 7 -0.000003246 -0.000000000 -0.000004242 19 8 -0.000024327 -0.000000000 -0.000016208 20 8 0.000017700 -0.000000000 0.000042477 21 8 0.000001118 -0.000000000 0.000044560 22 1 0.000004497 -0.000005652 0.000002406 23 1 0.000004497 0.000005652 0.000002406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077556 RMS 0.000017722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106353 RMS 0.000021796 Search for a local minimum. Step number 10 out of a maximum of 116 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 3 4 5 6 7 8 9 10 DE= -2.20D-07 DEPred=-2.99D-07 R= 7.34D-01 Trust test= 7.34D-01 RLast= 1.37D-03 DXMaxT set to 8.14D-01 ITU= 0 1 1 1 0 1 1 1 0 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00276 Eigenvalues --- 0.00369 0.00369 0.01254 0.01300 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05080 0.05405 0.05430 0.05594 Eigenvalues --- 0.10722 0.13487 0.13740 0.15965 0.16000 Eigenvalues --- 0.16002 0.16026 0.16044 0.16070 0.19614 Eigenvalues --- 0.21987 0.22009 0.23999 0.24705 0.24982 Eigenvalues --- 0.25304 0.26306 0.28077 0.28525 0.29531 Eigenvalues --- 0.31651 0.34500 0.34657 0.34800 0.34805 Eigenvalues --- 0.34807 0.34811 0.34813 0.34813 0.34825 Eigenvalues --- 0.35381 0.36748 0.38479 0.39985 0.40787 Eigenvalues --- 0.41649 0.43788 0.49150 0.52762 0.63498 Eigenvalues --- 0.81554 0.87127 1.08282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.08527152D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95688 0.04277 0.00107 -0.00071 Iteration 1 RMS(Cart)= 0.00044114 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.34D-11 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86694 -0.00000 -0.00001 0.00003 0.00002 2.86696 R2 2.73116 -0.00002 -0.00000 -0.00006 -0.00006 2.73111 R3 2.06830 0.00001 0.00000 0.00001 0.00001 2.06831 R4 2.06830 0.00001 0.00000 0.00001 0.00001 2.06831 R5 2.06993 0.00000 -0.00000 0.00000 0.00000 2.06994 R6 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 R7 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 R8 2.57282 -0.00001 -0.00002 0.00005 0.00003 2.57285 R9 2.88121 0.00007 0.00000 0.00015 0.00015 2.88136 R10 2.27922 -0.00002 0.00000 -0.00002 -0.00002 2.27919 R11 2.68996 -0.00001 0.00000 -0.00005 -0.00004 2.68992 R12 2.66369 0.00005 0.00000 0.00007 0.00007 2.66376 R13 2.64035 0.00001 -0.00000 0.00003 0.00003 2.64038 R14 2.83777 -0.00002 -0.00001 -0.00004 -0.00004 2.83773 R15 2.62605 -0.00000 0.00001 -0.00004 -0.00003 2.62602 R16 2.04276 0.00002 0.00000 0.00002 0.00003 2.04279 R17 2.62605 0.00004 -0.00000 0.00009 0.00009 2.62613 R18 2.05181 0.00001 -0.00000 0.00001 0.00001 2.05182 R19 2.62882 0.00001 0.00001 -0.00001 -0.00000 2.62882 R20 2.05237 0.00000 0.00000 0.00000 0.00000 2.05237 R21 2.04108 -0.00001 0.00000 -0.00002 -0.00002 2.04107 R22 2.30315 -0.00003 0.00001 -0.00006 -0.00005 2.30310 R23 2.33341 -0.00005 -0.00001 -0.00003 -0.00004 2.33338 A1 1.87492 0.00001 -0.00000 0.00005 0.00004 1.87496 A2 1.95801 -0.00001 0.00001 -0.00006 -0.00005 1.95796 A3 1.95801 -0.00001 0.00001 -0.00006 -0.00005 1.95796 A4 1.89785 -0.00000 -0.00001 0.00004 0.00004 1.89789 A5 1.89785 -0.00000 -0.00001 0.00004 0.00004 1.89789 A6 1.87586 0.00000 0.00000 -0.00001 -0.00000 1.87586 A7 1.91424 0.00000 -0.00000 0.00000 0.00000 1.91424 A8 1.93831 -0.00001 0.00000 -0.00003 -0.00003 1.93829 A9 1.93831 -0.00001 0.00000 -0.00003 -0.00003 1.93829 A10 1.88926 0.00000 -0.00000 0.00002 0.00002 1.88928 A11 1.88926 0.00000 -0.00000 0.00002 0.00002 1.88928 A12 1.89308 0.00000 0.00000 0.00001 0.00002 1.89310 A13 2.01211 -0.00004 -0.00002 -0.00004 -0.00006 2.01205 A14 1.91580 0.00011 0.00002 0.00021 0.00023 1.91603 A15 2.11681 -0.00010 -0.00002 -0.00020 -0.00022 2.11659 A16 2.25058 -0.00001 0.00000 -0.00001 -0.00001 2.25057 A17 2.25264 -0.00006 -0.00000 -0.00016 -0.00016 2.25248 A18 2.01085 0.00008 0.00001 0.00016 0.00017 2.01102 A19 2.01970 -0.00002 -0.00001 -0.00001 -0.00002 2.01968 A20 2.10803 0.00003 0.00000 0.00006 0.00007 2.10810 A21 2.20890 0.00000 -0.00000 0.00004 0.00004 2.20894 A22 1.96625 -0.00003 -0.00000 -0.00010 -0.00010 1.96615 A23 2.12129 -0.00000 0.00000 -0.00004 -0.00004 2.12125 A24 2.05262 -0.00000 -0.00000 0.00001 0.00000 2.05262 A25 2.10928 0.00001 0.00000 0.00004 0.00004 2.10931 A26 2.07683 -0.00001 -0.00001 0.00001 0.00000 2.07683 A27 2.09116 0.00001 -0.00000 0.00005 0.00005 2.09120 A28 2.11520 0.00000 0.00001 -0.00006 -0.00005 2.11515 A29 2.08803 0.00000 -0.00000 0.00002 0.00002 2.08805 A30 2.10891 -0.00001 0.00001 -0.00009 -0.00009 2.10883 A31 2.08624 0.00001 -0.00001 0.00008 0.00007 2.08631 A32 2.15249 0.00000 0.00001 -0.00004 -0.00003 2.15246 A33 2.05512 -0.00000 -0.00000 -0.00001 -0.00001 2.05511 A34 2.07558 -0.00000 -0.00001 0.00004 0.00003 2.07561 A35 2.08854 0.00002 -0.00000 0.00011 0.00011 2.08864 A36 2.03246 -0.00002 -0.00002 0.00000 -0.00002 2.03244 A37 2.16219 -0.00001 0.00002 -0.00011 -0.00009 2.16210 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05410 0.00000 -0.00000 0.00001 0.00001 -1.05410 D3 1.05410 -0.00000 0.00000 -0.00001 -0.00001 1.05410 D4 1.05684 -0.00000 0.00001 -0.00005 -0.00004 1.05680 D5 -3.13885 -0.00000 0.00001 -0.00004 -0.00003 -3.13889 D6 -1.03065 -0.00000 0.00001 -0.00006 -0.00005 -1.03069 D7 -1.05684 0.00000 -0.00001 0.00005 0.00004 -1.05680 D8 1.03065 0.00000 -0.00001 0.00006 0.00005 1.03069 D9 3.13885 0.00000 -0.00001 0.00004 0.00003 3.13889 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01878 -0.00000 0.00000 -0.00002 -0.00002 -1.01880 D12 1.01878 0.00000 -0.00000 0.00002 0.00002 1.01880 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001444 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-5.426351D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5171 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4453 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0949 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3615 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5247 -DE/DX = 0.0001 ! ! R10 R(7,21) 1.2061 -DE/DX = 0.0 ! ! R11 R(8,9) 1.4235 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4096 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3972 -DE/DX = 0.0 ! ! R14 R(9,18) 1.5017 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3896 -DE/DX = 0.0 ! ! R16 R(10,17) 1.081 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3896 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0858 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3911 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0861 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0801 -DE/DX = 0.0 ! ! R22 R(18,19) 1.2188 -DE/DX = 0.0 ! ! R23 R(18,20) 1.2348 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.4249 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.186 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.186 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.7389 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.7389 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.4789 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6778 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0571 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0571 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2467 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2467 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4655 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.2854 -DE/DX = 0.0 ! ! A14 A(6,7,8) 109.767 -DE/DX = 0.0001 ! ! A15 A(6,7,21) 121.284 -DE/DX = -0.0001 ! ! A16 A(8,7,21) 128.949 -DE/DX = 0.0 ! ! A17 A(7,8,9) 129.0667 -DE/DX = -0.0001 ! ! A18 A(7,8,13) 115.2132 -DE/DX = 0.0001 ! ! A19 A(9,8,13) 115.7202 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.7814 -DE/DX = 0.0 ! ! A21 A(8,9,18) 126.5606 -DE/DX = 0.0 ! ! A22 A(10,9,18) 112.658 -DE/DX = 0.0 ! ! A23 A(9,10,11) 121.5411 -DE/DX = 0.0 ! ! A24 A(9,10,17) 117.6063 -DE/DX = 0.0 ! ! A25 A(11,10,17) 120.8527 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.9935 -DE/DX = 0.0 ! ! A27 A(10,11,16) 119.8144 -DE/DX = 0.0 ! ! A28 A(12,11,16) 121.1921 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.6355 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.8318 -DE/DX = 0.0 ! ! A31 A(13,12,15) 119.5328 -DE/DX = 0.0 ! ! A32 A(8,13,12) 123.3285 -DE/DX = 0.0 ! ! A33 A(8,13,14) 117.7496 -DE/DX = 0.0 ! ! A34 A(12,13,14) 118.9219 -DE/DX = 0.0 ! ! A35 A(9,18,19) 119.6643 -DE/DX = 0.0 ! ! A36 A(9,18,20) 116.4513 -DE/DX = 0.0 ! ! A37 A(19,18,20) 123.8844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.3957 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.3957 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 60.5526 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.8431 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -59.0517 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -60.5526 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 59.0517 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) 179.8431 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -58.3719 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 58.3719 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,21) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) 0.0 -DE/DX = 0.0 ! ! D17 D(21,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(21,7,8,13) 180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,18) 0.0 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(13,8,9,18) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) 180.0 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,17) 180.0 -DE/DX = 0.0 ! ! D29 D(18,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(18,9,10,17) 0.0 -DE/DX = 0.0 ! ! D31 D(8,9,18,19) 0.0 -DE/DX = 0.0 ! ! D32 D(8,9,18,20) 180.0 -DE/DX = 0.0 ! ! D33 D(10,9,18,19) 180.0 -DE/DX = 0.0 ! ! D34 D(10,9,18,20) 0.0 -DE/DX = 0.0 ! ! D35 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D36 D(9,10,11,16) 180.0 -DE/DX = 0.0 ! ! D37 D(17,10,11,12) 180.0 -DE/DX = 0.0 ! ! D38 D(17,10,11,16) 0.0 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D40 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D41 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D42 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D43 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D44 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D45 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! D46 D(15,12,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161802 0.000000 -0.019736 2 6 0 -0.399544 -0.000000 1.478640 3 1 0 0.561307 -0.000000 2.004550 4 1 0 -0.959710 0.888377 1.788067 5 1 0 -0.959710 -0.888377 1.788067 6 8 0 -1.455889 -0.000000 -0.663273 7 6 0 -1.428439 -0.000000 -2.024472 8 6 0 -2.852583 -0.000000 -2.568935 9 6 0 -3.295869 -0.000000 -3.921617 10 6 0 -4.659237 -0.000000 -4.227289 11 6 0 -5.627668 -0.000000 -3.230665 12 6 0 -5.225355 -0.000000 -1.900532 13 6 0 -3.868850 -0.000000 -1.592169 14 1 0 -3.569053 -0.000000 -0.554514 15 1 0 -5.956847 -0.000000 -1.097751 16 1 0 -6.679499 -0.000000 -3.500017 17 1 0 -4.938457 -0.000000 -5.271590 18 7 0 -2.428216 0.000000 -5.147276 19 8 0 -1.215322 0.000000 -5.027695 20 8 0 -3.012737 0.000000 -6.234952 21 8 0 -0.385274 0.000000 -2.629874 22 1 0 0.395052 -0.882532 -0.349849 23 1 0 0.395052 0.882532 -0.349849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517119 0.000000 3 H 2.149562 1.095361 0.000000 4 H 2.166569 1.094872 1.774703 0.000000 5 H 2.166569 1.094872 1.774703 1.776754 0.000000 6 O 1.445269 2.388232 3.344601 2.654143 2.654143 7 C 2.371358 3.651085 4.493563 3.942636 3.942636 8 C 3.706578 4.732891 5.707136 4.832768 4.832768 9 C 5.004704 6.127926 7.070874 6.232764 6.232764 10 C 6.158769 7.120577 8.129570 7.117600 7.117600 11 C 6.339224 7.036394 8.106225 6.911347 6.911347 12 C 5.401571 5.891286 6.981055 5.708827 5.708827 13 C 4.026754 4.633136 5.706372 4.547340 4.547340 14 H 3.448963 3.765568 4.858877 3.617399 3.617399 15 H 5.894460 6.125472 7.218767 5.838539 5.838539 16 H 7.388690 8.014042 9.095578 7.840219 7.840219 17 H 7.099184 8.134331 9.120834 8.152203 8.152203 18 N 5.606095 6.929521 7.751506 7.144558 7.144558 19 O 5.117574 6.557278 7.253198 6.878166 6.878166 20 O 6.837890 8.144217 8.981268 8.329044 8.329044 21 O 2.619687 4.108538 4.730105 4.542840 4.542840 22 H 1.094497 2.180279 2.519860 3.089043 2.531028 23 H 1.094497 2.180279 2.519860 2.531028 3.089043 6 7 8 9 10 6 O 0.000000 7 C 1.361476 0.000000 8 C 2.362690 1.524673 0.000000 9 C 3.741970 2.662040 1.423465 0.000000 10 C 4.792041 3.910302 2.452374 1.397214 0.000000 11 C 4.898494 4.369031 2.852891 2.432017 1.389648 12 C 3.967327 3.798939 2.465118 2.794227 2.394638 13 C 2.585581 2.478405 1.409564 2.398883 2.751104 14 H 2.115961 2.596730 2.138041 3.378167 3.831159 15 H 4.521879 4.622261 3.435234 3.880081 3.387891 16 H 5.944176 5.454436 3.938553 3.409795 2.147181 17 H 5.776233 4.781632 3.413974 2.126152 1.080985 18 N 4.588213 3.278941 2.613031 1.501686 2.413261 19 O 4.371047 3.010775 2.954002 2.356286 3.535703 20 O 5.785100 4.498682 3.669514 2.330597 2.596473 21 O 2.239137 1.206111 2.468062 3.184363 4.562729 22 H 2.074387 2.628373 4.031171 5.211458 6.431116 23 H 2.074387 2.628373 4.031171 5.211458 6.431116 11 12 13 14 15 11 C 0.000000 12 C 1.389644 0.000000 13 C 2.403770 1.391112 0.000000 14 H 3.376341 2.134268 1.080095 0.000000 15 H 2.158166 1.086065 2.145735 2.448809 0.000000 16 H 1.085771 2.161686 3.397004 4.283790 2.508607 17 H 2.154156 3.383244 3.831736 4.911830 4.296283 18 N 3.729597 4.285479 3.835911 4.732332 5.371209 19 O 4.764254 5.085225 4.340974 5.054641 6.158451 20 O 3.982915 4.866506 4.721056 5.707614 5.921032 21 O 5.276708 4.894724 3.634850 3.800469 5.778393 22 H 6.734325 5.896818 4.528033 4.066311 6.456380 23 H 6.734325 5.896818 4.528033 4.066311 6.456380 16 17 18 19 20 16 H 0.000000 17 H 2.483888 0.000000 18 N 4.559263 2.513318 0.000000 19 O 5.673714 3.731115 1.218774 0.000000 20 O 4.574388 2.153246 1.234789 2.165218 0.000000 21 O 6.354087 5.264043 3.242056 2.537426 4.460959 22 H 7.794338 7.310863 5.636045 5.025377 6.857574 23 H 7.794338 7.310863 5.636045 5.025377 6.857574 21 22 23 21 O 0.000000 22 H 2.566376 0.000000 23 H 2.566376 1.765064 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 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 2.814898 2.031111 -0.000000 2 6 0 4.280475 1.639021 0.000000 3 1 0 4.903342 2.540050 0.000000 4 1 0 4.530045 1.049745 0.888377 5 1 0 4.530045 1.049745 -0.888377 6 8 0 2.040427 0.810867 0.000000 7 6 0 0.689441 0.979555 -0.000000 8 6 0 0.000000 -0.380334 0.000000 9 6 0 -1.391410 -0.680721 -0.000000 10 6 0 -1.837039 -2.004965 0.000000 11 6 0 -0.946395 -3.071676 0.000000 12 6 0 0.418331 -2.809698 0.000000 13 6 0 0.865924 -1.492559 0.000000 14 1 0 1.929106 -1.302164 0.000000 15 1 0 1.140791 -3.620617 0.000000 16 1 0 -1.323542 -4.089841 0.000000 17 1 0 -2.904694 -2.174205 0.000000 18 7 0 -2.520316 0.309546 -0.000000 19 8 0 -2.275401 1.503459 -0.000000 20 8 0 -3.662823 -0.158838 -0.000000 21 8 0 0.195666 2.079959 -0.000000 22 1 0 2.544410 2.619242 -0.882532 23 1 0 2.544410 2.619242 0.882532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1228148 0.4729576 0.3341726 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19579 -19.17655 -19.17351 -19.14077 -14.57009 Alpha occ. eigenvalues -- -10.33003 -10.26990 -10.24955 -10.24765 -10.22457 Alpha occ. eigenvalues -- -10.22363 -10.22160 -10.22103 -10.19307 -1.22252 Alpha occ. eigenvalues -- -1.10846 -1.04768 -1.01886 -0.89627 -0.80900 Alpha occ. eigenvalues -- -0.80211 -0.76952 -0.70972 -0.66666 -0.63823 Alpha occ. eigenvalues -- -0.60329 -0.57699 -0.56081 -0.52846 -0.52497 Alpha occ. eigenvalues -- -0.51016 -0.49829 -0.49371 -0.47811 -0.46636 Alpha occ. eigenvalues -- -0.45447 -0.43373 -0.41529 -0.40303 -0.39570 Alpha occ. eigenvalues -- -0.39367 -0.38429 -0.36805 -0.35591 -0.30908 Alpha occ. eigenvalues -- -0.30780 -0.30307 -0.29316 -0.28894 -0.28158 Alpha occ. eigenvalues -- -0.25846 Alpha virt. eigenvalues -- -0.09297 -0.05310 -0.00564 0.04130 0.07092 Alpha virt. eigenvalues -- 0.09552 0.11325 0.12901 0.13467 0.14100 Alpha virt. eigenvalues -- 0.14638 0.15370 0.16474 0.17654 0.18914 Alpha virt. eigenvalues -- 0.19152 0.21699 0.23260 0.25782 0.26583 Alpha virt. eigenvalues -- 0.27937 0.28959 0.31609 0.33797 0.36990 Alpha virt. eigenvalues -- 0.42131 0.47638 0.48442 0.49399 0.51462 Alpha virt. eigenvalues -- 0.52314 0.52449 0.53170 0.53485 0.54725 Alpha virt. eigenvalues -- 0.56044 0.56096 0.57324 0.58019 0.58316 Alpha virt. eigenvalues -- 0.60613 0.61265 0.62589 0.63099 0.65094 Alpha virt. eigenvalues -- 0.66720 0.70554 0.70946 0.71576 0.72355 Alpha virt. eigenvalues -- 0.75620 0.77059 0.80805 0.81372 0.81379 Alpha virt. eigenvalues -- 0.82531 0.84109 0.85051 0.87048 0.87459 Alpha virt. eigenvalues -- 0.88926 0.89879 0.90811 0.92834 0.93291 Alpha virt. eigenvalues -- 0.93903 0.94959 0.96173 0.97507 0.97995 Alpha virt. eigenvalues -- 1.02469 1.03318 1.03982 1.05058 1.07169 Alpha virt. eigenvalues -- 1.08875 1.12246 1.12335 1.18630 1.21238 Alpha virt. eigenvalues -- 1.21407 1.25523 1.26346 1.30360 1.32813 Alpha virt. eigenvalues -- 1.36074 1.37426 1.39587 1.39993 1.41153 Alpha virt. eigenvalues -- 1.41218 1.43812 1.45525 1.46759 1.47515 Alpha virt. eigenvalues -- 1.48790 1.50830 1.55838 1.59640 1.64227 Alpha virt. eigenvalues -- 1.67944 1.69424 1.71331 1.73030 1.75962 Alpha virt. eigenvalues -- 1.76685 1.79026 1.81517 1.81842 1.83776 Alpha virt. eigenvalues -- 1.85073 1.85489 1.88742 1.89375 1.91878 Alpha virt. eigenvalues -- 1.93035 1.94079 1.95643 1.98110 2.00940 Alpha virt. eigenvalues -- 2.02393 2.04042 2.05785 2.08559 2.09983 Alpha virt. eigenvalues -- 2.13030 2.13237 2.14634 2.15308 2.17014 Alpha virt. eigenvalues -- 2.18864 2.22198 2.24313 2.26998 2.29710 Alpha virt. eigenvalues -- 2.31011 2.32649 2.39979 2.42761 2.44770 Alpha virt. eigenvalues -- 2.47738 2.51634 2.52171 2.57337 2.60212 Alpha virt. eigenvalues -- 2.61101 2.63722 2.65617 2.66189 2.69613 Alpha virt. eigenvalues -- 2.71568 2.72372 2.77780 2.84070 2.87713 Alpha virt. eigenvalues -- 2.90164 2.93309 2.99020 3.01241 3.06988 Alpha virt. eigenvalues -- 3.13099 3.26396 3.41161 3.74984 3.96454 Alpha virt. eigenvalues -- 3.98094 4.02283 4.06268 4.10001 4.10405 Alpha virt. eigenvalues -- 4.19046 4.26587 4.35073 4.40943 4.41992 Alpha virt. eigenvalues -- 4.63800 4.72251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.808417 0.368949 -0.030158 -0.029244 -0.029244 0.197538 2 C 0.368949 5.097888 0.367440 0.373049 0.373049 -0.044021 3 H -0.030158 0.367440 0.556497 -0.026856 -0.026856 0.002838 4 H -0.029244 0.373049 -0.026856 0.553103 -0.031089 0.000765 5 H -0.029244 0.373049 -0.026856 -0.031089 0.553103 0.000765 6 O 0.197538 -0.044021 0.002838 0.000765 0.000765 8.304935 7 C -0.017204 0.004413 -0.000029 -0.000012 -0.000012 0.259910 8 C 0.007495 0.000066 0.000004 -0.000030 -0.000030 -0.098011 9 C -0.000000 0.000002 -0.000000 -0.000000 -0.000000 0.001757 10 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 -0.000046 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 12 C -0.000023 0.000001 0.000000 0.000001 0.000001 0.001056 13 C -0.000032 -0.000208 0.000001 -0.000038 -0.000038 -0.003565 14 H -0.000633 0.000151 -0.000001 0.000215 0.000215 0.019305 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000005 16 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 N -0.000003 -0.000000 -0.000000 0.000000 0.000000 0.000017 19 O 0.000011 0.000000 0.000000 -0.000000 -0.000000 0.000001 20 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 O 0.000479 0.001117 0.000020 -0.000013 -0.000013 -0.087813 22 H 0.375677 -0.038939 -0.000178 0.004922 -0.005640 -0.034477 23 H 0.375677 -0.038939 -0.000178 -0.005640 0.004922 -0.034477 7 8 9 10 11 12 1 C -0.017204 0.007495 -0.000000 0.000002 0.000000 -0.000023 2 C 0.004413 0.000066 0.000002 -0.000000 0.000000 0.000001 3 H -0.000029 0.000004 -0.000000 0.000000 0.000000 0.000000 4 H -0.000012 -0.000030 -0.000000 -0.000000 0.000000 0.000001 5 H -0.000012 -0.000030 -0.000000 -0.000000 0.000000 0.000001 6 O 0.259910 -0.098011 0.001757 -0.000046 -0.000008 0.001056 7 C 4.391138 0.305728 -0.039761 0.006717 -0.000232 0.004596 8 C 0.305728 5.061101 0.452754 -0.062000 -0.033152 -0.021522 9 C -0.039761 0.452754 5.027994 0.470391 -0.014753 -0.047175 10 C 0.006717 -0.062000 0.470391 5.078333 0.479556 -0.022714 11 C -0.000232 -0.033152 -0.014753 0.479556 4.898429 0.520909 12 C 0.004596 -0.021522 -0.047175 -0.022714 0.520909 4.906511 13 C -0.057270 0.484261 -0.023040 -0.053512 -0.021648 0.483737 14 H -0.014548 -0.032212 0.005088 0.000380 0.004811 -0.043186 15 H -0.000111 0.003659 0.000609 0.004323 -0.041340 0.362531 16 H 0.000007 0.000599 0.003430 -0.037987 0.363342 -0.040721 17 H -0.000049 0.005825 -0.025282 0.344342 -0.037259 0.004346 18 N -0.009609 -0.037340 0.150856 -0.049877 0.004540 -0.000308 19 O 0.009963 -0.008407 -0.078542 0.007473 -0.000023 -0.000011 20 O -0.000005 0.003263 -0.099040 -0.006367 0.001698 -0.000029 21 O 0.542937 -0.062916 -0.003183 0.000015 -0.000002 -0.000055 22 H -0.003961 -0.000064 -0.000001 -0.000000 -0.000000 0.000002 23 H -0.003961 -0.000064 -0.000001 -0.000000 -0.000000 0.000002 13 14 15 16 17 18 1 C -0.000032 -0.000633 -0.000000 -0.000000 -0.000000 -0.000003 2 C -0.000208 0.000151 -0.000000 0.000000 -0.000000 -0.000000 3 H 0.000001 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.000038 0.000215 -0.000000 0.000000 0.000000 0.000000 5 H -0.000038 0.000215 -0.000000 0.000000 0.000000 0.000000 6 O -0.003565 0.019305 -0.000005 0.000000 0.000000 0.000017 7 C -0.057270 -0.014548 -0.000111 0.000007 -0.000049 -0.009609 8 C 0.484261 -0.032212 0.003659 0.000599 0.005825 -0.037340 9 C -0.023040 0.005088 0.000609 0.003430 -0.025282 0.150856 10 C -0.053512 0.000380 0.004323 -0.037987 0.344342 -0.049877 11 C -0.021648 0.004811 -0.041340 0.363342 -0.037259 0.004540 12 C 0.483737 -0.043186 0.362531 -0.040721 0.004346 -0.000308 13 C 5.037502 0.356488 -0.037589 0.004334 0.000240 0.004664 14 H 0.356488 0.525740 -0.005273 -0.000155 0.000009 -0.000044 15 H -0.037589 -0.005273 0.565964 -0.004608 -0.000141 0.000003 16 H 0.004334 -0.000155 -0.004608 0.561280 -0.004867 -0.000059 17 H 0.000240 0.000009 -0.000141 -0.004867 0.503557 -0.016620 18 N 0.004664 -0.000044 0.000003 -0.000059 -0.016620 5.996264 19 O 0.000104 0.000005 -0.000000 0.000001 0.000299 0.293737 20 O -0.000032 0.000001 0.000000 0.000003 0.026490 0.286344 21 O 0.003315 0.000286 0.000000 -0.000000 0.000003 0.001951 22 H 0.000032 0.000080 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000032 0.000080 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 1 C 0.000011 -0.000000 0.000479 0.375677 0.375677 2 C 0.000000 0.000000 0.001117 -0.038939 -0.038939 3 H 0.000000 0.000000 0.000020 -0.000178 -0.000178 4 H -0.000000 -0.000000 -0.000013 0.004922 -0.005640 5 H -0.000000 -0.000000 -0.000013 -0.005640 0.004922 6 O 0.000001 0.000000 -0.087813 -0.034477 -0.034477 7 C 0.009963 -0.000005 0.542937 -0.003961 -0.003961 8 C -0.008407 0.003263 -0.062916 -0.000064 -0.000064 9 C -0.078542 -0.099040 -0.003183 -0.000001 -0.000001 10 C 0.007473 -0.006367 0.000015 -0.000000 -0.000000 11 C -0.000023 0.001698 -0.000002 -0.000000 -0.000000 12 C -0.000011 -0.000029 -0.000055 0.000002 0.000002 13 C 0.000104 -0.000032 0.003315 0.000032 0.000032 14 H 0.000005 0.000001 0.000286 0.000080 0.000080 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H 0.000001 0.000003 -0.000000 0.000000 0.000000 17 H 0.000299 0.026490 0.000003 -0.000000 -0.000000 18 N 0.293737 0.286344 0.001951 -0.000000 -0.000000 19 O 8.246778 -0.100778 -0.017515 0.000001 0.000001 20 O -0.100778 8.291480 -0.000012 0.000000 0.000000 21 O -0.017515 -0.000012 8.048344 0.006569 0.006569 22 H 0.000001 0.000000 0.006569 0.576020 -0.044713 23 H 0.000001 0.000000 0.006569 -0.044713 0.576020 Mulliken charges: 1 1 C -0.027702 2 C -0.464016 3 H 0.157457 4 H 0.160868 5 H 0.160868 6 O -0.486463 7 C 0.621355 8 C 0.030993 9 C 0.217898 10 C -0.159030 11 C -0.124869 12 C -0.107948 13 C -0.177737 14 H 0.183201 15 H 0.151977 16 H 0.155402 17 H 0.199108 18 N 0.375486 19 O -0.353096 20 O -0.403014 21 O -0.440082 22 H 0.164672 23 H 0.164672 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.301643 2 C 0.015177 6 O -0.486463 7 C 0.621355 8 C 0.030993 9 C 0.217898 10 C 0.040077 11 C 0.030533 12 C 0.044028 13 C 0.005464 18 N 0.375486 19 O -0.353096 20 O -0.403014 21 O -0.440082 Electronic spatial extent (au): = 3156.9391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6766 Y= -3.9304 Z= 0.0000 Tot= 6.1089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.3549 YY= -72.9106 ZZ= -78.7315 XY= 9.6784 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6892 YY= 4.7550 ZZ= -1.0658 XY= 9.6784 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.8608 YYY= -25.1657 ZZZ= 0.0000 XYY= 9.6694 XXY= 8.5686 XXZ= 0.0000 XZZ= -4.5200 YZZ= 13.7328 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2533.4517 YYYY= -1380.9723 ZZZZ= -85.0008 XXXY= -253.7831 XXXZ= 0.0000 YYYX= -277.2511 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -589.2760 XXZZ= -410.5473 YYZZ= -277.4773 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -115.8040 N-N= 8.714951083229D+02 E-N=-3.386108371483D+03 KE= 6.975689480841D+02 Symmetry A' KE= 6.700950729826D+02 Symmetry A" KE= 2.747387510143D+01 B after Tr= -0.152250 -0.000000 0.182775 Rot= 0.999927 -0.000000 0.012078 0.000000 Ang= 1.38 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,8,B12,9,A11,10,D10,0 H,13,B13,8,A12,9,D11,0 H,12,B14,13,A13,8,D12,0 H,11,B15,10,A14,9,D13,0 H,10,B16,11,A15,12,D14,0 N,9,B17,10,A16,11,D15,0 O,18,B18,9,A17,10,D16,0 O,18,B19,9,A18,10,D17,0 O,7,B20,8,A19,9,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.51711918 B2=1.09536116 B3=1.09487205 B4=1.09487205 B5=1.44526861 B6=1.36147627 B7=1.52467269 B8=1.42346514 B9=1.39721432 B10=1.38964751 B11=1.38964365 B12=1.40956369 B13=1.08009481 B14=1.08606528 B15=1.0857711 B16=1.08098461 B17=1.50168583 B18=1.21877405 B19=1.23478944 B20=1.2061109 B21=1.09449714 B22=1.09449714 A1=109.67777016 A2=111.0571326 A3=111.0571326 A4=107.42494433 A5=115.28542767 A6=109.76698875 A7=129.06669467 A8=120.78136801 A9=121.54106987 A10=118.99345767 A11=115.72015196 A12=117.74961825 A13=119.5327526 A14=119.81443871 A15=120.85265694 A16=112.65803443 A17=119.66432738 A18=116.45128785 A19=128.9489631 A20=112.18596328 A21=112.18596328 D1=119.60427345 D2=-119.60427345 D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=0. D11=180. D12=180. D13=180. D14=180. D15=180. D16=180. D17=0. D18=0. D19=60.55260479 D20=-60.55260479 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C9H9N1O4\BESSELMAN\24-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H9O4N ethyl orth o nitrobenzoate\\0,1\C,-0.1618016966,0.0000000001,-0.019735719\C,-0.39 95438176,-0.0000000013,1.4786398301\H,0.561307327,-0.0000000005,2.0045 496505\H,-0.9597097486,0.888376936,1.7880673018\H,-0.9597097463,-0.888 3769405,1.7880673005\O,-1.4558888301,-0.0000000011,-0.6632727048\C,-1. 4284385103,-0.0000000001,-2.0244722188\C,-2.8525829982,-0.0000000016,- 2.5689345978\C,-3.2958689066,-0.0000000012,-3.9216173458\C,-4.65923695 2,-0.0000000027,-4.2272894527\C,-5.6276684048,-0.0000000047,-3.2306647 841\C,-5.2253549473,-0.0000000051,-1.900531949\C,-3.8688498438,-0.0000 000036,-1.5921687594\H,-3.5690528917,-0.000000004,-0.5545143893\H,-5.9 568467848,-0.0000000066,-1.0977508566\H,-6.6794994421,-0.0000000059,-3 .5000165168\H,-4.9384573077,-0.0000000024,-5.2715900461\N,-2.428215634 3,0.0000000008,-5.1472755945\O,-1.2153221117,0.0000000023,-5.027695139 9\O,-3.0127365684,0.0000000008,-6.2349521231\O,-0.3852737329,0.0000000 016,-2.6298735294\H,0.3950524124,-0.8825319795,-0.3498490332\H,0.39505 24101,0.8825319815,-0.3498490319\\Version=ES64L-G16RevC.01\State=1-A'\ HF=-703.9181129\RMSD=5.030e-09\RMSF=1.772e-05\Dipole=-1.3468679,0.,1.9 905958\Quadrupole=4.9542503,-0.7924188,-4.1618315,0.,6.3918387,0.\PG=C S [SG(C9H5N1O4),X(H4)]\\@ The archive entry for this job was punched. IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 38 minutes 0.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 41.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:03:45 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556256/Gau-3899.chk" --------------------------------- C9H9O4N ethyl ortho nitrobenzoate --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1618016966,0.0000000001,-0.019735719 C,0,-0.3995438176,-0.0000000013,1.4786398301 H,0,0.561307327,-0.0000000005,2.0045496505 H,0,-0.9597097486,0.888376936,1.7880673018 H,0,-0.9597097463,-0.8883769405,1.7880673005 O,0,-1.4558888301,-0.0000000011,-0.6632727048 C,0,-1.4284385103,-0.0000000001,-2.0244722188 C,0,-2.8525829982,-0.0000000016,-2.5689345978 C,0,-3.2958689066,-0.0000000012,-3.9216173458 C,0,-4.659236952,-0.0000000027,-4.2272894527 C,0,-5.6276684048,-0.0000000047,-3.2306647841 C,0,-5.2253549473,-0.0000000051,-1.900531949 C,0,-3.8688498438,-0.0000000036,-1.5921687594 H,0,-3.5690528917,-0.000000004,-0.5545143893 H,0,-5.9568467848,-0.0000000066,-1.0977508566 H,0,-6.6794994421,-0.0000000059,-3.5000165168 H,0,-4.9384573077,-0.0000000024,-5.2715900461 N,0,-2.4282156343,0.0000000008,-5.1472755945 O,0,-1.2153221117,0.0000000023,-5.0276951399 O,0,-3.0127365684,0.0000000008,-6.2349521231 O,0,-0.3852737329,0.0000000016,-2.6298735294 H,0,0.3950524124,-0.8825319795,-0.3498490332 H,0,0.3950524101,0.8825319815,-0.3498490319 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5171 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4453 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0954 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0949 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0949 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3615 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5247 calculate D2E/DX2 analytically ! ! R10 R(7,21) 1.2061 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.4235 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4096 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3972 calculate D2E/DX2 analytically ! ! R14 R(9,18) 1.5017 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3896 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.081 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3896 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0858 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3911 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.0861 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0801 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.2188 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.2348 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.4249 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 112.186 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 112.186 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 108.7389 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.7389 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.4789 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.6778 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0571 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.0571 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.2467 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.2467 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.4655 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 115.2854 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 109.767 calculate D2E/DX2 analytically ! ! A15 A(6,7,21) 121.284 calculate D2E/DX2 analytically ! ! A16 A(8,7,21) 128.949 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 129.0667 calculate D2E/DX2 analytically ! ! A18 A(7,8,13) 115.2132 calculate D2E/DX2 analytically ! ! A19 A(9,8,13) 115.7202 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 120.7814 calculate D2E/DX2 analytically ! ! A21 A(8,9,18) 126.5606 calculate D2E/DX2 analytically ! ! A22 A(10,9,18) 112.658 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 121.5411 calculate D2E/DX2 analytically ! ! A24 A(9,10,17) 117.6063 calculate D2E/DX2 analytically ! ! A25 A(11,10,17) 120.8527 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.9935 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 119.8144 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 121.1921 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 119.6355 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 120.8318 calculate D2E/DX2 analytically ! ! A31 A(13,12,15) 119.5328 calculate D2E/DX2 analytically ! ! A32 A(8,13,12) 123.3285 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 117.7496 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 118.9219 calculate D2E/DX2 analytically ! ! A35 A(9,18,19) 119.6643 calculate D2E/DX2 analytically ! ! A36 A(9,18,20) 116.4513 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 123.8844 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.3957 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.3957 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 60.5526 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,4) -179.8431 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,5) -59.0517 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -60.5526 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,4) 59.0517 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,5) 179.8431 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(22,1,6,7) -58.3719 calculate D2E/DX2 analytically ! ! D12 D(23,1,6,7) 58.3719 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,21) 0.0 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(21,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(21,7,8,13) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D20 D(7,8,9,18) 0.0 calculate D2E/DX2 analytically ! ! D21 D(13,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(13,8,9,18) 180.0 calculate D2E/DX2 analytically ! ! D23 D(7,8,13,12) 180.0 calculate D2E/DX2 analytically ! ! D24 D(7,8,13,14) 0.0 calculate D2E/DX2 analytically ! ! D25 D(9,8,13,12) 0.0 calculate D2E/DX2 analytically ! ! D26 D(9,8,13,14) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,17) 180.0 calculate D2E/DX2 analytically ! ! D29 D(18,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D30 D(18,9,10,17) 0.0 calculate D2E/DX2 analytically ! ! D31 D(8,9,18,19) 0.0 calculate D2E/DX2 analytically ! ! D32 D(8,9,18,20) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,18,19) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,9,18,20) 0.0 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,16) 180.0 calculate D2E/DX2 analytically ! ! D37 D(17,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D38 D(17,10,11,16) 0.0 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,15) 180.0 calculate D2E/DX2 analytically ! ! D41 D(16,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D42 D(16,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,8) 0.0 calculate D2E/DX2 analytically ! ! D44 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D45 D(15,12,13,8) 180.0 calculate D2E/DX2 analytically ! ! D46 D(15,12,13,14) 0.0 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 -0.161802 0.000000 -0.019736 2 6 0 -0.399544 -0.000000 1.478640 3 1 0 0.561307 -0.000000 2.004550 4 1 0 -0.959710 0.888377 1.788067 5 1 0 -0.959710 -0.888377 1.788067 6 8 0 -1.455889 -0.000000 -0.663273 7 6 0 -1.428439 -0.000000 -2.024472 8 6 0 -2.852583 -0.000000 -2.568935 9 6 0 -3.295869 -0.000000 -3.921617 10 6 0 -4.659237 -0.000000 -4.227289 11 6 0 -5.627668 -0.000000 -3.230665 12 6 0 -5.225355 -0.000000 -1.900532 13 6 0 -3.868850 -0.000000 -1.592169 14 1 0 -3.569053 -0.000000 -0.554514 15 1 0 -5.956847 -0.000000 -1.097751 16 1 0 -6.679499 -0.000000 -3.500017 17 1 0 -4.938457 -0.000000 -5.271590 18 7 0 -2.428216 0.000000 -5.147276 19 8 0 -1.215322 0.000000 -5.027695 20 8 0 -3.012737 0.000000 -6.234952 21 8 0 -0.385274 0.000000 -2.629874 22 1 0 0.395052 -0.882532 -0.349849 23 1 0 0.395052 0.882532 -0.349849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517119 0.000000 3 H 2.149562 1.095361 0.000000 4 H 2.166569 1.094872 1.774703 0.000000 5 H 2.166569 1.094872 1.774703 1.776754 0.000000 6 O 1.445269 2.388232 3.344601 2.654143 2.654143 7 C 2.371358 3.651085 4.493563 3.942636 3.942636 8 C 3.706578 4.732891 5.707136 4.832768 4.832768 9 C 5.004704 6.127926 7.070874 6.232764 6.232764 10 C 6.158769 7.120577 8.129570 7.117600 7.117600 11 C 6.339224 7.036394 8.106225 6.911347 6.911347 12 C 5.401571 5.891286 6.981055 5.708827 5.708827 13 C 4.026754 4.633136 5.706372 4.547340 4.547340 14 H 3.448963 3.765568 4.858877 3.617399 3.617399 15 H 5.894460 6.125472 7.218767 5.838539 5.838539 16 H 7.388690 8.014042 9.095578 7.840219 7.840219 17 H 7.099184 8.134331 9.120834 8.152203 8.152203 18 N 5.606095 6.929521 7.751506 7.144558 7.144558 19 O 5.117574 6.557278 7.253198 6.878166 6.878166 20 O 6.837890 8.144217 8.981268 8.329044 8.329044 21 O 2.619687 4.108538 4.730105 4.542840 4.542840 22 H 1.094497 2.180279 2.519860 3.089043 2.531028 23 H 1.094497 2.180279 2.519860 2.531028 3.089043 6 7 8 9 10 6 O 0.000000 7 C 1.361476 0.000000 8 C 2.362690 1.524673 0.000000 9 C 3.741970 2.662040 1.423465 0.000000 10 C 4.792041 3.910302 2.452374 1.397214 0.000000 11 C 4.898494 4.369031 2.852891 2.432017 1.389648 12 C 3.967327 3.798939 2.465118 2.794227 2.394638 13 C 2.585581 2.478405 1.409564 2.398883 2.751104 14 H 2.115961 2.596730 2.138041 3.378167 3.831159 15 H 4.521879 4.622261 3.435234 3.880081 3.387891 16 H 5.944176 5.454436 3.938553 3.409795 2.147181 17 H 5.776233 4.781632 3.413974 2.126152 1.080985 18 N 4.588213 3.278941 2.613031 1.501686 2.413261 19 O 4.371047 3.010775 2.954002 2.356286 3.535703 20 O 5.785100 4.498682 3.669514 2.330597 2.596473 21 O 2.239137 1.206111 2.468062 3.184363 4.562729 22 H 2.074387 2.628373 4.031171 5.211458 6.431116 23 H 2.074387 2.628373 4.031171 5.211458 6.431116 11 12 13 14 15 11 C 0.000000 12 C 1.389644 0.000000 13 C 2.403770 1.391112 0.000000 14 H 3.376341 2.134268 1.080095 0.000000 15 H 2.158166 1.086065 2.145735 2.448809 0.000000 16 H 1.085771 2.161686 3.397004 4.283790 2.508607 17 H 2.154156 3.383244 3.831736 4.911830 4.296283 18 N 3.729597 4.285479 3.835911 4.732332 5.371209 19 O 4.764254 5.085225 4.340974 5.054641 6.158451 20 O 3.982915 4.866506 4.721056 5.707614 5.921032 21 O 5.276708 4.894724 3.634850 3.800469 5.778393 22 H 6.734325 5.896818 4.528033 4.066311 6.456380 23 H 6.734325 5.896818 4.528033 4.066311 6.456380 16 17 18 19 20 16 H 0.000000 17 H 2.483888 0.000000 18 N 4.559263 2.513318 0.000000 19 O 5.673714 3.731115 1.218774 0.000000 20 O 4.574388 2.153246 1.234789 2.165218 0.000000 21 O 6.354087 5.264043 3.242056 2.537426 4.460959 22 H 7.794338 7.310863 5.636045 5.025377 6.857574 23 H 7.794338 7.310863 5.636045 5.025377 6.857574 21 22 23 21 O 0.000000 22 H 2.566376 0.000000 23 H 2.566376 1.765064 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 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 2.814898 2.031111 0.000000 2 6 0 4.280475 1.639021 0.000000 3 1 0 4.903342 2.540050 0.000000 4 1 0 4.530045 1.049745 0.888377 5 1 0 4.530045 1.049745 -0.888377 6 8 0 2.040427 0.810867 0.000000 7 6 0 0.689441 0.979555 0.000000 8 6 0 -0.000000 -0.380334 -0.000000 9 6 0 -1.391410 -0.680721 -0.000000 10 6 0 -1.837039 -2.004965 -0.000000 11 6 0 -0.946395 -3.071676 -0.000000 12 6 0 0.418331 -2.809698 -0.000000 13 6 0 0.865924 -1.492559 -0.000000 14 1 0 1.929106 -1.302164 -0.000000 15 1 0 1.140791 -3.620617 -0.000000 16 1 0 -1.323542 -4.089841 -0.000000 17 1 0 -2.904694 -2.174205 -0.000000 18 7 0 -2.520316 0.309546 -0.000000 19 8 0 -2.275401 1.503459 0.000000 20 8 0 -3.662823 -0.158838 -0.000000 21 8 0 0.195666 2.079959 0.000000 22 1 0 2.544410 2.619242 -0.882532 23 1 0 2.544410 2.619242 0.882532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1228148 0.4729576 0.3341726 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 871.4951083229 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 3.70D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556256/Gau-3899.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') Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. 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) = -703.918112874 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 228 NBasis= 228 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 228 NOA= 51 NOB= 51 NVA= 177 NVB= 177 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=520074955. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 66. 66 vectors produced by pass 0 Test12= 1.37D-14 1.52D-09 XBig12= 1.95D+02 7.52D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.37D-14 1.52D-09 XBig12= 7.79D+01 2.61D+00. 66 vectors produced by pass 2 Test12= 1.37D-14 1.52D-09 XBig12= 6.09D-01 1.36D-01. 66 vectors produced by pass 3 Test12= 1.37D-14 1.52D-09 XBig12= 3.18D-03 9.65D-03. 66 vectors produced by pass 4 Test12= 1.37D-14 1.52D-09 XBig12= 8.13D-06 4.43D-04. 62 vectors produced by pass 5 Test12= 1.37D-14 1.52D-09 XBig12= 9.81D-09 1.16D-05. 14 vectors produced by pass 6 Test12= 1.37D-14 1.52D-09 XBig12= 7.93D-12 2.82D-07. 3 vectors produced by pass 7 Test12= 1.37D-14 1.52D-09 XBig12= 4.73D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 409 with 66 vectors. Isotropic polarizability for W= 0.000000 112.46 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19579 -19.17655 -19.17351 -19.14077 -14.57009 Alpha occ. eigenvalues -- -10.33003 -10.26990 -10.24955 -10.24765 -10.22457 Alpha occ. eigenvalues -- -10.22363 -10.22160 -10.22103 -10.19307 -1.22252 Alpha occ. eigenvalues -- -1.10846 -1.04768 -1.01886 -0.89627 -0.80900 Alpha occ. eigenvalues -- -0.80211 -0.76952 -0.70972 -0.66666 -0.63823 Alpha occ. eigenvalues -- -0.60329 -0.57699 -0.56081 -0.52846 -0.52497 Alpha occ. eigenvalues -- -0.51016 -0.49829 -0.49371 -0.47811 -0.46636 Alpha occ. eigenvalues -- -0.45447 -0.43373 -0.41529 -0.40303 -0.39570 Alpha occ. eigenvalues -- -0.39367 -0.38429 -0.36805 -0.35591 -0.30908 Alpha occ. eigenvalues -- -0.30780 -0.30307 -0.29316 -0.28894 -0.28158 Alpha occ. eigenvalues -- -0.25846 Alpha virt. eigenvalues -- -0.09297 -0.05310 -0.00564 0.04130 0.07092 Alpha virt. eigenvalues -- 0.09552 0.11325 0.12901 0.13467 0.14100 Alpha virt. eigenvalues -- 0.14638 0.15370 0.16474 0.17654 0.18914 Alpha virt. eigenvalues -- 0.19152 0.21699 0.23260 0.25782 0.26583 Alpha virt. eigenvalues -- 0.27937 0.28959 0.31609 0.33797 0.36990 Alpha virt. eigenvalues -- 0.42131 0.47638 0.48442 0.49399 0.51462 Alpha virt. eigenvalues -- 0.52314 0.52449 0.53170 0.53485 0.54725 Alpha virt. eigenvalues -- 0.56044 0.56096 0.57324 0.58019 0.58316 Alpha virt. eigenvalues -- 0.60613 0.61265 0.62589 0.63099 0.65094 Alpha virt. eigenvalues -- 0.66720 0.70554 0.70946 0.71576 0.72355 Alpha virt. eigenvalues -- 0.75620 0.77059 0.80805 0.81372 0.81379 Alpha virt. eigenvalues -- 0.82531 0.84109 0.85051 0.87048 0.87459 Alpha virt. eigenvalues -- 0.88926 0.89879 0.90811 0.92834 0.93291 Alpha virt. eigenvalues -- 0.93903 0.94959 0.96173 0.97507 0.97995 Alpha virt. eigenvalues -- 1.02469 1.03318 1.03982 1.05058 1.07169 Alpha virt. eigenvalues -- 1.08875 1.12246 1.12335 1.18630 1.21238 Alpha virt. eigenvalues -- 1.21407 1.25523 1.26346 1.30360 1.32813 Alpha virt. eigenvalues -- 1.36074 1.37426 1.39587 1.39993 1.41153 Alpha virt. eigenvalues -- 1.41218 1.43812 1.45525 1.46759 1.47515 Alpha virt. eigenvalues -- 1.48790 1.50830 1.55838 1.59640 1.64227 Alpha virt. eigenvalues -- 1.67944 1.69424 1.71331 1.73030 1.75962 Alpha virt. eigenvalues -- 1.76685 1.79026 1.81517 1.81842 1.83776 Alpha virt. eigenvalues -- 1.85073 1.85489 1.88742 1.89375 1.91878 Alpha virt. eigenvalues -- 1.93035 1.94079 1.95643 1.98110 2.00940 Alpha virt. eigenvalues -- 2.02393 2.04042 2.05785 2.08559 2.09983 Alpha virt. eigenvalues -- 2.13030 2.13237 2.14634 2.15308 2.17014 Alpha virt. eigenvalues -- 2.18864 2.22198 2.24313 2.26998 2.29710 Alpha virt. eigenvalues -- 2.31011 2.32649 2.39979 2.42761 2.44770 Alpha virt. eigenvalues -- 2.47738 2.51634 2.52171 2.57337 2.60212 Alpha virt. eigenvalues -- 2.61101 2.63722 2.65617 2.66189 2.69613 Alpha virt. eigenvalues -- 2.71568 2.72372 2.77780 2.84070 2.87713 Alpha virt. eigenvalues -- 2.90164 2.93309 2.99020 3.01241 3.06988 Alpha virt. eigenvalues -- 3.13099 3.26396 3.41161 3.74984 3.96454 Alpha virt. eigenvalues -- 3.98094 4.02284 4.06268 4.10001 4.10405 Alpha virt. eigenvalues -- 4.19046 4.26587 4.35073 4.40943 4.41992 Alpha virt. eigenvalues -- 4.63800 4.72251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.808416 0.368949 -0.030158 -0.029244 -0.029244 0.197538 2 C 0.368949 5.097887 0.367440 0.373049 0.373049 -0.044021 3 H -0.030158 0.367440 0.556497 -0.026856 -0.026856 0.002838 4 H -0.029244 0.373049 -0.026856 0.553103 -0.031089 0.000765 5 H -0.029244 0.373049 -0.026856 -0.031089 0.553103 0.000765 6 O 0.197538 -0.044021 0.002838 0.000765 0.000765 8.304935 7 C -0.017204 0.004413 -0.000029 -0.000012 -0.000012 0.259910 8 C 0.007495 0.000066 0.000004 -0.000030 -0.000030 -0.098011 9 C -0.000000 0.000002 -0.000000 -0.000000 -0.000000 0.001757 10 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 -0.000046 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 12 C -0.000023 0.000001 0.000000 0.000001 0.000001 0.001056 13 C -0.000032 -0.000208 0.000001 -0.000038 -0.000038 -0.003565 14 H -0.000633 0.000151 -0.000001 0.000215 0.000215 0.019305 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000005 16 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 N -0.000003 -0.000000 -0.000000 0.000000 0.000000 0.000017 19 O 0.000011 0.000000 0.000000 -0.000000 -0.000000 0.000001 20 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 O 0.000479 0.001117 0.000020 -0.000013 -0.000013 -0.087813 22 H 0.375677 -0.038939 -0.000178 0.004922 -0.005640 -0.034477 23 H 0.375677 -0.038939 -0.000178 -0.005640 0.004922 -0.034477 7 8 9 10 11 12 1 C -0.017204 0.007495 -0.000000 0.000002 0.000000 -0.000023 2 C 0.004413 0.000066 0.000002 -0.000000 0.000000 0.000001 3 H -0.000029 0.000004 -0.000000 0.000000 0.000000 0.000000 4 H -0.000012 -0.000030 -0.000000 -0.000000 0.000000 0.000001 5 H -0.000012 -0.000030 -0.000000 -0.000000 0.000000 0.000001 6 O 0.259910 -0.098011 0.001757 -0.000046 -0.000008 0.001056 7 C 4.391138 0.305728 -0.039762 0.006717 -0.000232 0.004596 8 C 0.305728 5.061101 0.452754 -0.062000 -0.033152 -0.021522 9 C -0.039762 0.452754 5.027994 0.470391 -0.014753 -0.047175 10 C 0.006717 -0.062000 0.470391 5.078333 0.479556 -0.022714 11 C -0.000232 -0.033152 -0.014753 0.479556 4.898430 0.520909 12 C 0.004596 -0.021522 -0.047175 -0.022714 0.520909 4.906511 13 C -0.057270 0.484261 -0.023040 -0.053512 -0.021648 0.483738 14 H -0.014549 -0.032212 0.005088 0.000380 0.004811 -0.043186 15 H -0.000111 0.003659 0.000609 0.004323 -0.041340 0.362531 16 H 0.000007 0.000599 0.003430 -0.037987 0.363342 -0.040721 17 H -0.000049 0.005825 -0.025282 0.344342 -0.037259 0.004346 18 N -0.009609 -0.037340 0.150856 -0.049877 0.004540 -0.000308 19 O 0.009963 -0.008407 -0.078542 0.007473 -0.000023 -0.000011 20 O -0.000005 0.003263 -0.099040 -0.006367 0.001698 -0.000029 21 O 0.542937 -0.062916 -0.003183 0.000015 -0.000002 -0.000055 22 H -0.003961 -0.000064 -0.000001 -0.000000 -0.000000 0.000002 23 H -0.003961 -0.000064 -0.000001 -0.000000 -0.000000 0.000002 13 14 15 16 17 18 1 C -0.000032 -0.000633 -0.000000 -0.000000 -0.000000 -0.000003 2 C -0.000208 0.000151 -0.000000 0.000000 -0.000000 -0.000000 3 H 0.000001 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.000038 0.000215 -0.000000 0.000000 0.000000 0.000000 5 H -0.000038 0.000215 -0.000000 0.000000 0.000000 0.000000 6 O -0.003565 0.019305 -0.000005 0.000000 0.000000 0.000017 7 C -0.057270 -0.014549 -0.000111 0.000007 -0.000049 -0.009609 8 C 0.484261 -0.032212 0.003659 0.000599 0.005825 -0.037340 9 C -0.023040 0.005088 0.000609 0.003430 -0.025282 0.150856 10 C -0.053512 0.000380 0.004323 -0.037987 0.344342 -0.049877 11 C -0.021648 0.004811 -0.041340 0.363342 -0.037259 0.004540 12 C 0.483738 -0.043186 0.362531 -0.040721 0.004346 -0.000308 13 C 5.037501 0.356488 -0.037589 0.004334 0.000240 0.004664 14 H 0.356488 0.525740 -0.005273 -0.000155 0.000009 -0.000044 15 H -0.037589 -0.005273 0.565965 -0.004608 -0.000141 0.000003 16 H 0.004334 -0.000155 -0.004608 0.561280 -0.004867 -0.000059 17 H 0.000240 0.000009 -0.000141 -0.004867 0.503557 -0.016620 18 N 0.004664 -0.000044 0.000003 -0.000059 -0.016620 5.996265 19 O 0.000104 0.000005 -0.000000 0.000001 0.000299 0.293737 20 O -0.000032 0.000001 0.000000 0.000003 0.026490 0.286344 21 O 0.003315 0.000286 0.000000 -0.000000 0.000003 0.001951 22 H 0.000032 0.000080 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000032 0.000080 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 1 C 0.000011 -0.000000 0.000479 0.375677 0.375677 2 C 0.000000 0.000000 0.001117 -0.038939 -0.038939 3 H 0.000000 0.000000 0.000020 -0.000178 -0.000178 4 H -0.000000 -0.000000 -0.000013 0.004922 -0.005640 5 H -0.000000 -0.000000 -0.000013 -0.005640 0.004922 6 O 0.000001 0.000000 -0.087813 -0.034477 -0.034477 7 C 0.009963 -0.000005 0.542937 -0.003961 -0.003961 8 C -0.008407 0.003263 -0.062916 -0.000064 -0.000064 9 C -0.078542 -0.099040 -0.003183 -0.000001 -0.000001 10 C 0.007473 -0.006367 0.000015 -0.000000 -0.000000 11 C -0.000023 0.001698 -0.000002 -0.000000 -0.000000 12 C -0.000011 -0.000029 -0.000055 0.000002 0.000002 13 C 0.000104 -0.000032 0.003315 0.000032 0.000032 14 H 0.000005 0.000001 0.000286 0.000080 0.000080 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H 0.000001 0.000003 -0.000000 0.000000 0.000000 17 H 0.000299 0.026490 0.000003 -0.000000 -0.000000 18 N 0.293737 0.286344 0.001951 -0.000000 -0.000000 19 O 8.246778 -0.100778 -0.017515 0.000001 0.000001 20 O -0.100778 8.291479 -0.000012 0.000000 0.000000 21 O -0.017515 -0.000012 8.048344 0.006569 0.006569 22 H 0.000001 0.000000 0.006569 0.576020 -0.044713 23 H 0.000001 0.000000 0.006569 -0.044713 0.576020 Mulliken charges: 1 1 C -0.027702 2 C -0.464016 3 H 0.157457 4 H 0.160868 5 H 0.160868 6 O -0.486463 7 C 0.621356 8 C 0.030993 9 C 0.217897 10 C -0.159030 11 C -0.124869 12 C -0.107948 13 C -0.177736 14 H 0.183201 15 H 0.151977 16 H 0.155402 17 H 0.199108 18 N 0.375485 19 O -0.353096 20 O -0.403013 21 O -0.440082 22 H 0.164672 23 H 0.164672 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.301643 2 C 0.015177 6 O -0.486463 7 C 0.621356 8 C 0.030993 9 C 0.217897 10 C 0.040078 11 C 0.030533 12 C 0.044028 13 C 0.005464 18 N 0.375485 19 O -0.353096 20 O -0.403013 21 O -0.440082 APT charges: 1 1 C 0.621429 2 C 0.041873 3 H -0.013953 4 H -0.005512 5 H -0.005512 6 O -0.953791 7 C 1.224145 8 C -0.129956 9 C -0.012464 10 C -0.114391 11 C 0.002087 12 C 0.035593 13 C -0.106813 14 H 0.085885 15 H 0.032551 16 H 0.032795 17 H 0.110295 18 N 1.114781 19 O -0.550747 20 O -0.646125 21 O -0.652913 22 H -0.054629 23 H -0.054629 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.512170 2 C 0.016897 6 O -0.953791 7 C 1.224145 8 C -0.129956 9 C -0.012464 10 C -0.004096 11 C 0.034882 12 C 0.068144 13 C -0.020928 18 N 1.114781 19 O -0.550747 20 O -0.646125 21 O -0.652913 Electronic spatial extent (au): = 3156.9391 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6766 Y= -3.9304 Z= -0.0000 Tot= 6.1089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.3549 YY= -72.9106 ZZ= -78.7315 XY= 9.6784 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6892 YY= 4.7551 ZZ= -1.0658 XY= 9.6784 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.8608 YYY= -25.1657 ZZZ= -0.0000 XYY= 9.6694 XXY= 8.5686 XXZ= -0.0000 XZZ= -4.5200 YZZ= 13.7328 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2533.4518 YYYY= -1380.9724 ZZZZ= -85.0008 XXXY= -253.7831 XXXZ= -0.0000 YYYX= -277.2511 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -589.2760 XXZZ= -410.5473 YYZZ= -277.4773 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -115.8040 N-N= 8.714951083229D+02 E-N=-3.386108370545D+03 KE= 6.975689476763D+02 Symmetry A' KE= 6.700950726105D+02 Symmetry A" KE= 2.747387506579D+01 Exact polarizability: 142.265 10.239 143.448 -0.000 0.000 51.665 Approx polarizability: 220.269 7.745 247.437 -0.000 -0.000 78.560 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 --- -115.9215 -56.4968 -2.7348 -0.0003 0.0002 0.0007 Low frequencies --- 0.3028 0.5173 58.2723 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 23.8074688 10.9620880 12.4996875 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 -- -115.9215 -56.4965 58.2721 Red. masses -- 14.4552 10.7002 2.9573 Frc consts -- 0.1144 0.0201 0.0059 IR Inten -- 0.2381 0.0004 0.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.00 -0.00 0.11 0.00 -0.00 -0.12 2 6 0.00 0.00 0.05 -0.00 0.00 0.21 0.00 -0.00 0.27 3 1 0.00 0.00 -0.05 -0.00 0.00 0.12 0.00 -0.00 0.33 4 1 0.00 0.09 0.11 -0.03 0.11 0.29 -0.22 0.10 0.40 5 1 -0.00 -0.09 0.11 0.03 -0.11 0.29 0.22 -0.10 0.40 6 8 0.00 0.00 0.20 -0.00 -0.00 0.27 -0.00 0.00 -0.20 7 6 0.00 -0.00 -0.13 -0.00 -0.00 -0.11 -0.00 0.00 -0.07 8 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.07 0.00 0.00 -0.06 9 6 0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.02 10 6 0.00 0.00 0.03 -0.00 -0.00 -0.01 0.00 0.00 0.08 11 6 -0.00 -0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.06 12 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.14 0.00 0.00 -0.04 13 6 0.00 -0.00 -0.03 -0.00 0.00 -0.13 0.00 0.00 -0.09 14 1 0.00 -0.00 -0.07 -0.00 0.00 -0.18 0.00 0.00 -0.15 15 1 -0.00 -0.00 -0.02 0.00 0.00 -0.19 0.00 0.00 -0.06 16 1 -0.00 -0.00 0.04 0.00 0.00 -0.09 0.00 0.00 0.11 17 1 -0.00 0.00 0.05 -0.00 0.00 0.06 0.00 -0.00 0.14 18 7 -0.00 0.00 0.09 0.00 -0.00 0.09 -0.00 -0.00 0.03 19 8 -0.00 0.00 0.65 0.00 -0.00 -0.23 -0.00 -0.00 0.04 20 8 0.00 -0.00 -0.37 -0.00 0.00 0.48 -0.00 -0.00 0.01 21 8 -0.00 -0.00 -0.52 -0.00 0.00 -0.45 -0.00 0.00 0.04 22 1 -0.01 -0.13 -0.07 0.03 -0.13 0.02 0.22 -0.09 -0.25 23 1 0.01 0.13 -0.07 -0.03 0.13 0.02 -0.22 0.09 -0.25 4 5 6 A" A' A" Frequencies -- 84.2058 119.5899 126.2203 Red. masses -- 2.8035 3.8772 2.6519 Frc consts -- 0.0117 0.0327 0.0249 IR Inten -- 1.3413 1.9209 0.7907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.18 -0.09 0.05 -0.00 0.00 -0.00 -0.14 2 6 0.00 -0.00 -0.03 -0.02 0.33 -0.00 0.00 -0.00 -0.03 3 1 0.00 -0.00 0.15 -0.21 0.46 -0.00 0.00 -0.00 -0.39 4 1 0.07 -0.22 -0.19 0.10 0.39 0.00 0.03 0.33 0.18 5 1 -0.07 0.22 -0.19 0.10 0.39 -0.00 -0.03 -0.33 0.18 6 8 -0.00 0.00 -0.01 0.07 -0.06 0.00 -0.00 0.00 0.19 7 6 -0.00 0.00 -0.05 0.06 -0.11 0.00 -0.00 0.00 0.11 8 6 -0.00 0.00 -0.10 0.03 -0.09 -0.00 -0.00 0.00 0.04 9 6 -0.00 -0.00 0.04 0.01 -0.01 0.00 0.00 0.00 0.08 10 6 0.00 -0.00 0.19 -0.06 0.01 0.00 0.00 0.00 0.11 11 6 0.00 0.00 0.16 -0.11 -0.03 0.00 0.00 0.00 0.02 12 6 0.00 0.00 -0.08 -0.09 -0.10 -0.00 0.00 0.00 -0.13 13 6 0.00 0.00 -0.19 -0.02 -0.12 -0.00 0.00 0.00 -0.10 14 1 0.00 0.00 -0.33 -0.01 -0.17 -0.00 0.00 0.00 -0.18 15 1 0.00 0.00 -0.16 -0.14 -0.14 -0.00 0.00 0.00 -0.25 16 1 0.00 0.00 0.29 -0.16 -0.01 0.00 0.00 0.00 0.04 17 1 0.00 -0.00 0.32 -0.06 0.06 0.00 0.00 -0.00 0.17 18 7 -0.00 -0.00 -0.02 0.05 0.05 -0.00 -0.00 -0.00 -0.02 19 8 -0.00 -0.00 -0.05 0.09 0.04 -0.00 -0.00 -0.00 -0.06 20 8 -0.00 -0.00 -0.07 0.03 0.09 -0.00 -0.00 -0.00 -0.09 21 8 -0.00 0.00 0.01 0.04 -0.12 0.00 -0.00 0.00 0.07 22 1 -0.07 0.19 0.34 -0.19 0.01 0.00 0.00 -0.25 -0.31 23 1 0.07 -0.19 0.34 -0.19 0.01 -0.00 -0.00 0.25 -0.31 7 8 9 A" A' A" Frequencies -- 220.4930 224.2398 270.3786 Red. masses -- 3.6227 8.2444 1.3096 Frc consts -- 0.1038 0.2442 0.0564 IR Inten -- 1.8338 1.8024 1.2139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.20 0.02 0.00 0.00 -0.00 -0.10 2 6 -0.00 -0.00 0.01 -0.26 -0.12 -0.00 0.00 0.00 -0.00 3 1 -0.00 -0.00 0.41 -0.12 -0.22 -0.00 -0.00 0.00 0.57 4 1 -0.11 -0.31 -0.16 -0.35 -0.17 -0.00 -0.21 -0.42 -0.22 5 1 0.11 0.31 -0.16 -0.35 -0.17 0.00 0.21 0.42 -0.22 6 8 -0.00 0.00 -0.09 -0.18 0.04 0.00 0.00 -0.00 0.09 7 6 -0.00 0.00 0.02 -0.16 0.04 -0.00 0.00 0.00 0.03 8 6 -0.00 -0.00 0.23 -0.04 -0.03 -0.00 -0.00 0.00 -0.02 9 6 0.00 -0.00 0.23 0.01 -0.10 -0.00 -0.00 -0.00 -0.04 10 6 -0.00 -0.00 0.14 0.00 -0.10 -0.00 -0.00 -0.00 -0.03 11 6 0.00 -0.00 -0.16 0.06 -0.06 0.00 -0.00 -0.00 0.03 12 6 0.00 -0.00 -0.15 0.05 0.00 0.00 -0.00 0.00 0.02 13 6 0.00 -0.00 0.14 0.02 0.01 -0.00 -0.00 0.00 -0.04 14 1 0.00 -0.00 0.17 0.01 0.04 -0.00 -0.00 0.00 -0.05 15 1 0.00 -0.00 -0.37 0.08 0.03 0.00 -0.00 0.00 0.05 16 1 0.00 -0.00 -0.38 0.11 -0.08 0.00 0.00 -0.00 0.08 17 1 -0.00 -0.00 0.15 0.00 -0.10 -0.00 -0.00 -0.00 -0.04 18 7 0.00 0.00 0.04 0.19 0.01 -0.00 -0.00 -0.00 -0.01 19 8 0.00 -0.00 -0.09 0.45 -0.05 0.00 0.00 -0.00 0.01 20 8 0.00 0.00 -0.08 0.11 0.23 0.00 -0.00 0.00 0.01 21 8 -0.00 0.00 -0.10 -0.10 0.07 0.00 0.00 0.00 0.02 22 1 0.02 0.06 0.02 -0.18 0.03 -0.00 0.01 -0.13 -0.18 23 1 -0.02 -0.06 0.02 -0.18 0.03 0.00 -0.01 0.13 -0.18 10 11 12 A' A' A' Frequencies -- 278.0828 328.0294 379.7575 Red. masses -- 7.8762 5.4443 7.3344 Frc consts -- 0.3589 0.3452 0.6232 IR Inten -- 0.8211 3.8722 6.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 0.00 0.16 0.23 0.00 0.19 0.02 0.00 2 6 0.16 0.14 0.00 0.11 -0.05 -0.00 0.25 0.04 0.00 3 1 -0.03 0.27 -0.00 0.32 -0.19 -0.00 0.17 0.10 -0.00 4 1 0.29 0.20 0.00 -0.04 -0.11 -0.00 0.31 0.07 0.00 5 1 0.29 0.20 -0.00 -0.04 -0.11 0.00 0.31 0.07 -0.00 6 8 0.04 -0.04 -0.00 0.03 0.26 -0.00 0.01 0.09 -0.00 7 6 0.02 0.13 -0.00 0.01 0.10 -0.00 -0.06 -0.06 -0.00 8 6 -0.17 0.10 0.00 0.07 -0.03 -0.00 -0.05 -0.08 0.00 9 6 -0.15 -0.12 0.00 0.05 -0.04 -0.00 -0.10 -0.08 -0.00 10 6 -0.10 -0.14 0.00 -0.08 0.01 -0.00 0.03 -0.12 0.00 11 6 -0.04 -0.08 -0.00 -0.20 -0.07 -0.00 0.15 -0.07 -0.00 12 6 -0.08 0.08 -0.00 -0.19 -0.11 0.00 0.15 -0.03 -0.00 13 6 -0.16 0.12 0.00 -0.05 -0.13 -0.00 0.04 0.00 0.00 14 1 -0.17 0.13 0.00 -0.02 -0.22 -0.00 0.02 0.12 0.00 15 1 0.01 0.16 -0.00 -0.24 -0.16 0.00 0.19 0.01 -0.00 16 1 0.07 -0.12 -0.00 -0.26 -0.05 0.00 0.22 -0.10 -0.00 17 1 -0.11 -0.16 0.00 -0.10 0.13 -0.00 0.03 -0.22 0.00 18 7 -0.07 -0.18 0.00 0.07 -0.07 0.00 -0.13 0.06 -0.00 19 8 0.21 -0.23 0.00 0.06 -0.08 -0.00 0.05 0.02 0.00 20 8 -0.15 0.01 -0.00 0.08 -0.08 0.00 -0.22 0.29 -0.00 21 8 0.26 0.24 -0.00 -0.15 0.03 0.00 -0.29 -0.18 0.00 22 1 0.08 -0.05 0.01 0.24 0.26 -0.01 0.25 0.04 -0.00 23 1 0.08 -0.05 -0.01 0.24 0.26 0.01 0.25 0.04 0.00 13 14 15 A' A" A" Frequencies -- 421.7811 440.2591 479.8940 Red. masses -- 4.5915 3.6200 4.6837 Frc consts -- 0.4813 0.4134 0.6355 IR Inten -- 4.2012 0.1354 0.0320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.24 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 2 6 -0.18 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 1 0.19 -0.33 -0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.02 4 1 -0.44 -0.19 -0.01 0.01 0.02 0.01 0.01 0.01 0.01 5 1 -0.44 -0.19 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 6 8 0.14 0.08 -0.00 -0.00 -0.00 -0.04 -0.00 0.00 -0.07 7 6 0.15 -0.04 -0.00 -0.00 -0.00 0.06 -0.00 0.00 0.15 8 6 0.03 -0.04 -0.00 -0.00 0.00 0.17 0.00 -0.00 0.29 9 6 -0.03 -0.03 0.00 -0.00 0.00 0.23 0.00 -0.00 -0.22 10 6 0.03 -0.05 -0.00 -0.00 0.00 -0.23 0.00 -0.00 -0.12 11 6 0.04 -0.07 -0.00 -0.00 0.00 0.07 0.00 -0.00 0.26 12 6 0.04 -0.08 0.00 -0.00 0.00 0.12 0.00 -0.00 -0.24 13 6 0.02 -0.06 -0.00 -0.00 0.00 -0.23 0.00 -0.00 0.05 14 1 0.02 -0.04 -0.00 -0.00 0.00 -0.60 0.00 -0.00 0.03 15 1 0.05 -0.07 0.00 -0.00 0.00 0.19 0.00 -0.00 -0.53 16 1 0.03 -0.06 -0.00 0.00 0.00 0.07 -0.00 -0.00 0.60 17 1 0.02 -0.06 -0.00 -0.00 0.00 -0.60 0.00 -0.00 -0.15 18 7 -0.13 0.01 0.00 0.00 -0.00 0.10 -0.00 0.00 -0.12 19 8 -0.04 -0.01 -0.00 0.00 -0.00 -0.05 -0.00 0.00 0.04 20 8 -0.18 0.12 -0.00 0.00 -0.00 -0.05 -0.00 0.00 0.06 21 8 0.21 -0.01 -0.00 -0.00 -0.00 -0.04 0.00 0.00 -0.07 22 1 -0.09 0.20 -0.01 0.01 0.05 0.04 0.01 0.06 0.04 23 1 -0.09 0.20 0.01 -0.01 -0.05 0.04 -0.01 -0.06 0.04 16 17 18 A' A' A' Frequencies -- 486.8111 560.5283 656.9584 Red. masses -- 8.8187 6.2320 6.6693 Frc consts -- 1.2313 1.1536 1.6959 IR Inten -- 1.6597 0.2850 1.5311 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.00 0.04 0.14 -0.00 0.01 0.01 -0.00 2 6 0.05 0.03 -0.00 0.01 -0.00 0.00 0.02 -0.00 0.00 3 1 -0.13 0.16 -0.00 0.19 -0.13 0.00 0.00 0.01 -0.00 4 1 0.18 0.09 0.01 -0.12 -0.07 -0.01 0.04 0.01 0.00 5 1 0.18 0.09 -0.01 -0.12 -0.07 0.01 0.04 0.01 -0.00 6 8 -0.16 0.03 0.00 0.10 0.02 -0.00 -0.05 0.04 -0.00 7 6 -0.10 0.20 -0.00 0.04 -0.10 0.00 -0.06 -0.01 0.00 8 6 0.01 -0.07 -0.00 -0.22 0.02 -0.00 0.08 -0.20 -0.00 9 6 0.05 -0.09 0.00 -0.16 -0.09 0.00 -0.03 -0.22 -0.00 10 6 0.10 -0.19 0.00 -0.12 -0.22 0.00 -0.38 -0.13 0.00 11 6 0.04 -0.30 -0.00 0.04 -0.13 -0.00 -0.05 0.18 -0.00 12 6 0.06 -0.29 0.00 -0.01 0.12 -0.00 0.00 0.17 0.00 13 6 -0.02 -0.21 -0.00 -0.20 0.15 -0.00 0.39 0.00 -0.00 14 1 -0.01 -0.23 -0.00 -0.23 0.26 0.00 0.40 -0.02 0.00 15 1 0.12 -0.24 0.00 0.16 0.27 0.00 -0.26 -0.07 0.00 16 1 -0.03 -0.27 -0.00 0.23 -0.20 0.00 0.27 0.06 0.00 17 1 0.10 -0.20 0.00 -0.09 -0.37 0.00 -0.37 -0.19 0.00 18 7 0.01 0.16 0.00 0.13 0.11 0.00 0.03 0.01 0.00 19 8 -0.20 0.23 -0.00 -0.06 0.18 -0.00 -0.09 0.03 -0.00 20 8 0.07 0.08 -0.00 0.24 -0.08 0.00 0.02 0.03 -0.00 21 8 0.11 0.32 0.00 0.03 -0.12 -0.00 0.09 0.06 -0.00 22 1 0.04 -0.06 0.01 0.02 0.11 -0.01 0.03 0.02 0.00 23 1 0.04 -0.06 -0.01 0.02 0.11 0.01 0.03 0.02 -0.00 19 20 21 A" A' A" Frequencies -- 677.8908 712.7798 721.1463 Red. masses -- 4.9386 7.3469 2.7954 Frc consts -- 1.3371 2.1992 0.8565 IR Inten -- 0.5179 9.3444 61.7373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.04 0.10 -0.00 -0.00 -0.00 -0.01 2 6 -0.00 -0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 3 1 -0.00 -0.00 0.00 0.13 -0.03 -0.00 0.00 -0.00 0.01 4 1 -0.01 0.01 0.01 0.05 -0.01 -0.00 -0.02 0.01 0.01 5 1 0.01 -0.01 0.01 0.05 -0.01 0.00 0.02 -0.01 0.01 6 8 0.00 0.00 -0.06 -0.11 0.07 -0.00 0.00 -0.00 -0.05 7 6 0.00 0.00 0.24 -0.12 -0.09 0.00 0.00 0.00 0.21 8 6 0.00 0.00 0.19 -0.21 -0.19 0.00 0.00 0.00 -0.06 9 6 0.00 -0.00 -0.18 -0.26 0.14 -0.00 0.00 -0.00 -0.09 10 6 0.00 -0.00 0.20 -0.05 0.15 0.00 0.00 -0.00 -0.04 11 6 -0.00 -0.00 -0.21 0.12 0.28 -0.00 -0.00 -0.00 -0.05 12 6 -0.00 0.00 0.21 0.22 -0.23 0.00 -0.00 0.00 -0.05 13 6 -0.00 0.00 -0.20 -0.04 -0.16 -0.00 -0.00 0.00 -0.03 14 1 -0.00 0.00 -0.42 -0.10 0.18 0.00 -0.00 -0.00 0.42 15 1 0.00 0.00 0.40 0.06 -0.37 0.00 0.00 0.00 0.48 16 1 -0.00 -0.00 -0.33 -0.12 0.37 0.00 0.00 -0.00 0.50 17 1 0.00 0.00 0.44 0.02 -0.24 0.00 0.00 0.00 0.44 18 7 -0.00 -0.00 -0.19 -0.05 0.05 0.00 0.00 -0.00 0.25 19 8 -0.00 -0.00 0.05 0.14 0.03 -0.00 -0.00 -0.00 -0.08 20 8 -0.00 0.00 0.06 0.03 -0.18 -0.00 -0.00 0.00 -0.08 21 8 -0.00 -0.00 -0.07 0.13 0.03 -0.00 -0.00 -0.00 -0.06 22 1 -0.00 0.07 0.04 0.08 0.11 -0.00 -0.01 0.05 0.03 23 1 0.00 -0.07 0.04 0.08 0.11 0.00 0.01 -0.05 0.03 22 23 24 A" A" A" Frequencies -- 775.9504 808.7022 820.4317 Red. masses -- 5.3252 1.6344 1.1402 Frc consts -- 1.8891 0.6298 0.4522 IR Inten -- 0.6524 10.4288 1.8503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.00 0.00 0.02 -0.00 0.00 0.07 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.04 3 1 0.00 -0.00 0.03 -0.00 0.00 -0.05 0.00 0.00 -0.18 4 1 -0.08 0.03 0.04 0.12 -0.05 -0.06 0.39 -0.16 -0.18 5 1 0.08 -0.03 0.04 -0.12 0.05 -0.06 -0.39 0.16 -0.18 6 8 0.00 -0.00 -0.07 -0.00 0.00 0.01 -0.00 0.00 -0.03 7 6 0.00 0.00 0.35 -0.00 -0.00 -0.10 -0.00 -0.00 0.05 8 6 0.00 0.00 -0.30 0.00 0.00 0.07 -0.00 -0.00 -0.03 9 6 -0.00 0.00 0.26 0.00 0.00 0.10 0.00 -0.00 -0.01 10 6 -0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.01 11 6 0.00 0.00 0.07 -0.00 -0.00 -0.07 0.00 0.00 0.02 12 6 0.00 -0.00 -0.07 -0.00 0.00 -0.07 0.00 -0.00 0.01 13 6 -0.00 -0.00 0.01 0.00 0.00 -0.05 -0.00 0.00 0.01 14 1 -0.00 -0.00 0.55 0.00 -0.00 0.32 -0.00 0.00 -0.03 15 1 0.00 -0.00 0.12 -0.00 0.00 0.59 0.00 -0.00 -0.11 16 1 -0.00 0.00 -0.08 -0.00 -0.00 0.57 -0.00 0.00 -0.13 17 1 0.00 -0.00 -0.49 0.00 0.00 0.25 -0.00 0.00 -0.07 18 7 -0.00 -0.00 -0.24 0.00 -0.00 -0.11 0.00 -0.00 0.02 19 8 0.00 -0.00 0.07 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 20 8 -0.00 -0.00 0.07 -0.00 0.00 0.03 0.00 0.00 -0.00 21 8 -0.00 0.00 -0.09 0.00 -0.00 0.02 0.00 -0.00 -0.01 22 1 -0.07 0.10 0.07 0.11 -0.10 -0.08 0.36 -0.27 -0.22 23 1 0.07 -0.10 0.07 -0.11 0.10 -0.08 -0.36 0.27 -0.22 25 26 27 A' A' A' Frequencies -- 855.6007 869.9229 905.4975 Red. masses -- 10.0749 7.3977 2.5318 Frc consts -- 4.3454 3.2985 1.2231 IR Inten -- 38.6482 14.9829 8.9068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.00 0.03 0.01 -0.00 0.02 -0.15 -0.00 2 6 0.13 -0.02 -0.00 -0.04 0.06 -0.00 -0.15 -0.08 -0.00 3 1 0.12 -0.00 0.00 0.28 -0.17 0.00 -0.72 0.32 0.00 4 1 0.18 0.00 0.00 -0.29 -0.08 -0.02 0.21 0.15 0.04 5 1 0.18 0.00 -0.00 -0.29 -0.08 0.02 0.21 0.15 -0.04 6 8 -0.28 0.11 -0.00 0.24 -0.21 0.00 0.04 0.19 -0.00 7 6 -0.15 -0.23 0.00 0.06 0.20 -0.00 0.12 0.02 0.00 8 6 -0.09 -0.06 -0.00 -0.07 0.02 0.00 0.00 0.01 -0.00 9 6 0.11 -0.03 -0.00 -0.07 -0.03 0.00 -0.04 -0.00 0.00 10 6 0.13 0.10 0.00 -0.13 0.02 -0.00 -0.06 -0.01 0.00 11 6 0.01 0.06 0.00 0.07 0.20 -0.00 0.02 0.04 -0.00 12 6 -0.02 0.04 0.00 0.15 -0.17 -0.00 0.04 -0.05 -0.00 13 6 -0.13 0.03 -0.00 -0.10 -0.08 0.00 -0.05 -0.01 -0.00 14 1 -0.16 0.17 0.00 -0.12 0.05 -0.00 -0.06 0.06 0.00 15 1 0.05 0.11 -0.00 0.05 -0.25 0.00 0.04 -0.05 -0.00 16 1 -0.10 0.10 -0.00 -0.04 0.24 0.00 0.02 0.04 0.00 17 1 0.10 0.31 0.00 -0.11 -0.15 0.00 -0.05 -0.08 -0.00 18 7 0.23 -0.22 -0.00 0.17 -0.15 -0.00 0.03 -0.02 0.00 19 8 -0.28 -0.20 0.00 -0.17 -0.13 0.00 -0.03 -0.02 -0.00 20 8 0.10 0.31 0.00 0.10 0.19 -0.00 0.02 0.03 -0.00 21 8 0.24 -0.10 -0.00 -0.19 0.13 0.00 0.01 -0.04 0.00 22 1 0.07 0.15 0.00 -0.15 -0.09 -0.01 0.22 -0.03 0.01 23 1 0.07 0.15 -0.00 -0.15 -0.09 0.01 0.22 -0.03 -0.01 28 29 30 A" A" A" Frequencies -- 916.5209 993.4299 1012.8330 Red. masses -- 1.4194 1.3529 1.3134 Frc consts -- 0.7025 0.7866 0.7938 IR Inten -- 0.1477 1.8761 0.0937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 8 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 8 6 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.00 9 6 0.00 -0.00 -0.06 -0.00 0.00 0.03 0.00 -0.00 -0.01 10 6 -0.00 0.00 0.09 -0.00 0.00 -0.10 -0.00 -0.00 0.07 11 6 -0.00 -0.00 0.06 0.00 -0.00 0.05 0.00 0.00 -0.10 12 6 0.00 -0.00 -0.05 0.00 -0.00 0.08 0.00 -0.00 0.10 13 6 -0.00 0.00 -0.11 0.00 0.00 -0.10 -0.00 0.00 -0.05 14 1 -0.00 0.00 0.60 0.00 -0.00 0.59 -0.00 0.00 0.33 15 1 -0.00 -0.00 0.35 -0.00 -0.00 -0.43 0.00 -0.00 -0.56 16 1 -0.00 0.00 -0.42 0.00 -0.00 -0.30 0.00 0.00 0.61 17 1 -0.00 0.00 -0.55 -0.00 -0.00 0.59 -0.00 0.00 -0.43 18 7 -0.00 0.00 0.04 -0.00 -0.00 -0.02 -0.00 0.00 0.01 19 8 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 20 8 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 8 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 32 33 A' A' A' Frequencies -- 1045.5786 1073.0906 1095.7125 Red. masses -- 3.5317 6.1105 2.8554 Frc consts -- 2.2748 4.1457 2.0198 IR Inten -- 4.1488 56.2246 29.3153 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.08 -0.00 -0.17 -0.10 0.00 0.08 0.05 0.00 2 6 -0.20 0.02 0.00 0.09 -0.02 -0.00 -0.04 0.01 -0.00 3 1 -0.41 0.17 -0.00 0.17 -0.07 0.00 -0.07 0.03 0.00 4 1 -0.16 0.12 0.04 0.08 -0.07 -0.02 -0.03 0.03 0.01 5 1 -0.16 0.12 -0.04 0.08 -0.07 0.02 -0.03 0.03 -0.01 6 8 0.05 -0.12 0.00 0.12 0.11 0.00 -0.07 -0.06 -0.00 7 6 -0.14 -0.03 0.00 -0.02 0.00 -0.00 -0.01 -0.03 0.00 8 6 -0.09 -0.11 0.00 -0.10 -0.02 -0.00 0.02 0.13 -0.00 9 6 -0.06 0.04 -0.00 -0.30 0.26 -0.00 0.06 0.02 0.00 10 6 0.13 0.03 0.00 0.07 0.04 0.00 -0.19 0.04 -0.00 11 6 -0.04 -0.05 -0.00 -0.13 -0.24 -0.00 -0.09 -0.12 0.00 12 6 -0.07 0.07 0.00 0.01 -0.03 -0.00 0.20 -0.13 -0.00 13 6 0.10 0.01 -0.00 0.31 0.09 0.00 0.05 0.08 0.00 14 1 0.09 0.04 0.00 0.28 0.30 -0.00 0.00 0.36 -0.00 15 1 -0.12 0.02 -0.00 -0.04 -0.09 0.00 0.44 0.07 0.00 16 1 -0.11 -0.02 0.00 -0.40 -0.16 0.00 -0.28 -0.07 -0.00 17 1 0.14 0.03 -0.00 0.08 -0.06 -0.00 -0.28 0.55 0.00 18 7 0.01 -0.01 0.00 0.06 -0.06 0.00 0.00 0.00 0.00 19 8 -0.01 -0.01 -0.00 -0.04 -0.07 -0.00 0.01 -0.00 0.00 20 8 0.02 0.01 0.00 0.07 0.05 0.00 -0.01 -0.02 -0.00 21 8 -0.01 0.05 -0.00 -0.00 0.01 0.00 0.01 -0.03 -0.00 22 1 0.46 0.10 -0.03 -0.23 -0.07 0.02 0.11 0.04 -0.01 23 1 0.46 0.10 0.03 -0.23 -0.07 -0.02 0.11 0.04 0.01 34 35 36 A' A' A' Frequencies -- 1129.0070 1146.6097 1181.5853 Red. masses -- 3.5566 2.1850 1.6782 Frc consts -- 2.6710 1.6925 1.3805 IR Inten -- 237.4366 10.5041 5.6425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.11 -0.00 -0.11 0.19 -0.00 -0.02 0.00 0.00 2 6 0.02 0.01 0.00 0.05 -0.18 0.00 0.00 -0.01 -0.00 3 1 0.09 -0.04 -0.00 -0.46 0.19 -0.00 -0.03 0.01 0.00 4 1 -0.04 -0.05 -0.02 0.50 0.12 0.07 0.04 0.01 0.00 5 1 -0.04 -0.05 0.02 0.50 0.12 -0.07 0.04 0.01 -0.00 6 8 0.20 0.10 0.00 0.06 -0.09 0.00 0.03 0.00 -0.00 7 6 -0.17 -0.03 -0.00 -0.02 0.00 -0.00 -0.03 -0.00 -0.00 8 6 -0.09 -0.16 0.00 -0.02 0.01 -0.00 0.04 -0.11 0.00 9 6 0.14 -0.19 0.00 0.02 -0.03 0.00 -0.03 0.11 -0.00 10 6 0.06 0.06 -0.00 0.02 -0.00 -0.00 -0.07 0.07 0.00 11 6 -0.04 0.02 0.00 -0.01 0.01 0.00 0.05 -0.06 -0.00 12 6 0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 0.06 0.00 13 6 -0.05 0.04 -0.00 0.01 0.00 0.00 -0.05 -0.08 0.00 14 1 -0.14 0.50 0.00 0.01 0.01 -0.00 -0.03 -0.25 -0.00 15 1 0.13 0.10 0.00 -0.03 -0.04 -0.00 0.34 0.37 0.00 16 1 -0.30 0.12 -0.00 -0.07 0.04 -0.00 0.61 -0.28 0.00 17 1 -0.02 0.60 -0.00 0.01 0.02 0.00 -0.13 0.39 -0.00 18 7 -0.03 0.03 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 19 8 0.01 0.04 0.00 0.00 0.01 0.00 -0.00 -0.03 0.00 20 8 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 8 -0.00 0.05 0.00 -0.03 0.03 0.00 -0.01 0.04 -0.00 22 1 -0.04 -0.04 0.02 -0.10 0.18 -0.02 -0.00 0.02 0.00 23 1 -0.04 -0.04 -0.02 -0.10 0.18 0.02 -0.00 0.02 -0.00 37 38 39 A" A' A' Frequencies -- 1192.5671 1202.6985 1231.8451 Red. masses -- 1.5369 1.1536 3.8883 Frc consts -- 1.2878 0.9831 3.4763 IR Inten -- 4.1777 13.6558 482.6323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 -0.00 -0.00 -0.00 0.05 0.05 -0.00 2 6 -0.00 -0.00 -0.12 -0.00 0.00 0.00 0.00 -0.01 0.00 3 1 -0.00 0.00 0.23 0.00 -0.00 -0.00 -0.03 0.00 -0.00 4 1 -0.35 0.18 0.11 -0.01 -0.00 -0.00 0.02 0.03 0.02 5 1 0.35 -0.18 0.11 -0.01 -0.00 0.00 0.02 0.03 -0.02 6 8 0.00 -0.00 -0.05 0.01 0.00 0.00 -0.15 -0.04 0.00 7 6 -0.00 0.00 0.00 -0.03 -0.02 -0.00 0.34 0.14 0.00 8 6 -0.00 0.00 0.00 -0.02 0.06 -0.00 -0.08 -0.24 -0.00 9 6 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.06 -0.08 0.00 10 6 0.00 -0.00 0.00 -0.01 0.01 0.00 0.08 0.06 -0.00 11 6 0.00 0.00 -0.00 0.04 -0.01 0.00 -0.00 -0.03 0.00 12 6 -0.00 -0.00 0.00 -0.03 -0.05 -0.00 -0.02 0.04 -0.00 13 6 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.05 0.00 14 1 -0.00 0.00 -0.01 -0.02 0.23 -0.00 -0.08 0.53 -0.00 15 1 -0.00 -0.00 0.00 -0.51 -0.49 0.00 -0.12 -0.05 0.00 16 1 -0.00 0.00 -0.00 0.54 -0.20 0.00 -0.01 -0.03 -0.00 17 1 0.00 -0.00 -0.00 -0.06 0.31 -0.00 -0.00 0.56 0.00 18 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 19 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 20 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 21 8 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.05 0.00 -0.00 22 1 -0.05 -0.51 -0.14 0.02 0.01 -0.00 -0.22 -0.12 -0.01 23 1 0.05 0.51 -0.14 0.02 0.01 0.00 -0.22 -0.12 0.01 40 41 42 A' A" A' Frequencies -- 1303.9503 1306.6563 1349.6193 Red. masses -- 1.5922 1.1007 6.4027 Frc consts -- 1.5950 1.1073 6.8713 IR Inten -- 3.0750 0.6695 62.6925 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.00 -0.00 0.02 -0.03 0.01 -0.00 2 6 -0.00 -0.01 -0.00 0.00 0.00 -0.08 -0.00 0.01 -0.00 3 1 -0.02 0.00 0.00 0.00 -0.00 0.10 0.04 -0.02 -0.00 4 1 0.01 0.01 0.01 -0.21 0.11 0.05 0.02 -0.01 -0.02 5 1 0.01 0.01 -0.01 0.21 -0.11 0.05 0.02 -0.01 0.02 6 8 0.00 -0.02 0.00 -0.00 0.00 0.03 -0.00 -0.03 0.00 7 6 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.06 -0.02 -0.00 8 6 0.15 -0.10 -0.00 -0.00 0.00 -0.00 0.30 -0.02 0.00 9 6 0.05 0.08 0.00 -0.00 -0.00 0.00 -0.29 -0.24 0.00 10 6 -0.05 0.03 -0.00 0.00 -0.00 0.00 -0.02 0.22 -0.00 11 6 -0.01 -0.03 0.00 -0.00 0.00 0.00 0.24 -0.07 -0.00 12 6 -0.04 -0.03 -0.00 0.00 0.00 -0.00 -0.14 -0.15 -0.00 13 6 -0.06 0.05 0.00 0.00 -0.00 0.00 -0.05 0.27 0.00 14 1 -0.19 0.74 -0.00 0.00 -0.00 0.01 0.09 -0.47 -0.00 15 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.01 0.00 16 1 0.08 -0.06 0.00 -0.00 0.00 0.00 -0.36 0.15 0.00 17 1 0.05 -0.59 0.00 -0.00 0.00 0.00 -0.03 0.26 -0.00 18 7 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.07 0.03 0.00 19 8 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 20 8 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.10 0.01 0.00 21 8 -0.00 0.02 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 22 1 -0.02 -0.00 -0.00 0.60 0.27 0.01 0.16 0.08 -0.01 23 1 -0.02 -0.00 0.00 -0.60 -0.27 0.01 0.16 0.08 0.01 43 44 45 A' A' A' Frequencies -- 1377.2645 1411.8583 1449.5987 Red. masses -- 11.7420 1.3182 1.3516 Frc consts -- 13.1228 1.5482 1.6734 IR Inten -- 186.3197 4.2074 12.5368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 -0.13 -0.02 -0.00 -0.09 -0.00 0.00 2 6 -0.00 0.01 0.00 -0.04 0.05 0.00 0.15 -0.01 -0.00 3 1 0.03 -0.02 0.00 0.31 -0.19 -0.00 -0.41 0.36 0.00 4 1 0.01 -0.01 -0.01 0.22 -0.06 -0.14 -0.48 -0.10 0.11 5 1 0.01 -0.01 0.01 0.22 -0.06 0.14 -0.48 -0.10 -0.11 6 8 0.01 -0.00 -0.00 -0.01 -0.04 -0.00 -0.01 -0.02 -0.00 7 6 -0.04 -0.01 0.00 0.05 0.03 -0.00 0.02 0.02 -0.00 8 6 0.09 -0.03 -0.00 -0.01 -0.02 0.00 -0.00 -0.01 0.00 9 6 -0.13 0.03 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 10 6 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 11 6 0.08 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 12 6 -0.03 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 13 6 -0.03 0.07 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 14 1 0.02 -0.22 -0.00 -0.02 0.08 0.00 -0.01 0.03 0.00 15 1 -0.08 -0.06 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 16 1 -0.23 0.12 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 17 1 -0.04 0.27 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 7 0.54 -0.29 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 8 0.02 0.37 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 8 -0.45 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 22 1 0.09 0.04 -0.01 0.55 0.17 -0.08 0.27 0.10 -0.05 23 1 0.09 0.04 0.01 0.55 0.17 0.08 0.27 0.10 0.05 46 47 48 A' A" A' Frequencies -- 1479.1345 1517.5658 1517.6940 Red. masses -- 2.1159 1.0402 2.4145 Frc consts -- 2.7275 1.4115 3.2767 IR Inten -- 13.5034 5.9025 4.5979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.00 3 1 0.00 0.00 -0.00 -0.00 0.00 0.71 0.01 -0.01 0.00 4 1 -0.00 0.00 0.00 0.40 0.29 0.05 -0.01 0.03 0.03 5 1 -0.00 0.00 -0.00 -0.40 -0.29 0.05 -0.01 0.03 -0.03 6 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 8 6 -0.09 0.07 -0.00 -0.00 -0.00 -0.00 0.13 0.11 -0.00 9 6 -0.01 -0.13 -0.00 0.00 0.00 -0.00 -0.15 -0.01 -0.00 10 6 0.05 0.13 -0.00 -0.00 0.00 0.00 0.07 -0.16 0.00 11 6 -0.09 0.05 -0.00 -0.00 -0.00 -0.00 0.01 0.10 -0.00 12 6 -0.09 -0.14 -0.00 0.00 -0.00 -0.00 -0.09 0.00 -0.00 13 6 0.09 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.16 0.00 14 1 0.09 0.11 0.00 0.00 -0.00 -0.00 -0.12 0.66 -0.00 15 1 0.48 0.35 -0.00 -0.00 -0.00 0.00 0.22 0.30 -0.00 16 1 0.59 -0.20 -0.00 0.00 -0.00 0.00 -0.02 0.13 -0.00 17 1 0.14 -0.34 -0.00 0.00 -0.00 0.00 -0.04 0.51 0.00 18 7 0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 19 8 0.00 0.04 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 20 8 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.00 21 8 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 22 1 0.01 -0.01 -0.01 -0.03 0.03 0.00 0.01 -0.01 -0.01 23 1 0.01 -0.01 0.01 0.03 -0.03 0.00 0.01 -0.01 0.01 49 50 51 A' A' A' Frequencies -- 1526.5728 1545.7090 1622.2668 Red. masses -- 1.0515 1.0807 5.7215 Frc consts -- 1.4438 1.5213 8.8716 IR Inten -- 3.6138 4.0096 52.5295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.00 0.01 -0.07 -0.00 -0.00 -0.01 0.00 2 6 0.00 -0.04 -0.00 0.00 -0.03 -0.00 0.00 0.00 -0.00 3 1 0.21 -0.17 0.00 0.16 -0.13 0.00 0.01 -0.00 -0.00 4 1 -0.09 0.43 0.33 -0.07 0.29 0.23 -0.00 0.00 0.00 5 1 -0.09 0.43 -0.33 -0.07 0.29 -0.23 -0.00 0.00 -0.00 6 8 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.03 0.02 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.21 0.05 -0.00 9 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.16 0.07 0.00 10 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.15 0.03 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.38 -0.08 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.07 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.13 -0.08 0.00 14 1 0.01 -0.03 -0.00 -0.00 0.01 0.00 0.08 0.32 -0.00 15 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.15 0.36 0.00 16 1 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.48 0.26 -0.00 17 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.16 0.01 0.00 18 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.09 0.14 0.00 19 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 20 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.03 -0.00 21 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 22 1 0.13 -0.30 -0.25 -0.05 0.46 0.35 0.01 0.02 0.02 23 1 0.13 -0.30 0.25 -0.05 0.46 -0.35 0.01 0.02 -0.02 52 53 54 A' A' A' Frequencies -- 1647.9638 1672.8085 1828.8116 Red. masses -- 6.5517 9.8042 12.6300 Frc consts -- 10.4833 16.1642 24.8881 IR Inten -- 69.9744 74.1894 198.2523 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 0.01 0.03 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 3 1 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.05 0.02 0.00 4 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.01 5 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.01 6 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.04 0.00 7 6 0.01 -0.02 -0.00 0.01 -0.06 0.00 -0.32 0.74 0.00 8 6 0.03 -0.14 0.00 0.09 0.13 -0.00 0.04 -0.07 0.00 9 6 0.03 0.15 0.00 -0.18 -0.23 -0.00 -0.02 0.01 -0.00 10 6 0.09 -0.31 -0.00 0.06 0.20 -0.00 0.01 0.00 -0.00 11 6 -0.12 0.20 0.00 -0.12 -0.08 -0.00 -0.01 -0.00 -0.00 12 6 -0.08 -0.25 -0.00 0.17 0.18 0.00 0.02 0.02 0.00 13 6 -0.01 0.32 0.00 -0.04 -0.20 -0.00 -0.02 -0.02 -0.00 14 1 0.13 -0.38 -0.00 -0.13 0.22 -0.00 -0.03 -0.02 0.00 15 1 0.35 0.11 0.00 -0.24 -0.18 -0.00 -0.02 -0.02 -0.00 16 1 0.33 0.06 -0.00 0.07 -0.17 -0.00 0.01 -0.01 -0.00 17 1 -0.01 0.34 0.00 0.16 -0.29 0.00 0.01 0.03 -0.00 18 7 0.11 0.24 0.00 0.31 0.46 0.00 0.03 0.06 -0.00 19 8 -0.03 -0.17 0.00 -0.07 -0.27 0.00 -0.01 -0.04 -0.00 20 8 -0.08 -0.04 -0.00 -0.17 -0.09 -0.00 -0.02 -0.01 0.00 21 8 -0.01 0.02 -0.00 -0.01 0.04 -0.00 0.22 -0.48 -0.00 22 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.12 -0.05 -0.04 23 1 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.12 -0.05 0.04 55 56 57 A' A' A" Frequencies -- 3060.7483 3076.9180 3114.1814 Red. masses -- 1.0354 1.0582 1.1076 Frc consts -- 5.7148 5.9027 6.3290 IR Inten -- 15.8391 14.9747 2.6480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.03 0.06 -0.00 0.00 -0.00 -0.08 2 6 -0.05 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.05 3 1 0.32 0.48 0.00 0.05 0.09 0.00 0.00 0.00 0.01 4 1 0.12 -0.31 0.47 -0.01 0.02 -0.03 -0.08 0.20 -0.30 5 1 0.12 -0.31 -0.47 -0.01 0.02 0.03 0.08 -0.20 -0.30 6 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 -0.00 0.00 -0.00 0.00 -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 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 -0.00 0.00 -0.01 0.17 -0.36 0.58 0.16 -0.32 0.48 23 1 -0.00 0.00 0.01 0.17 -0.36 -0.58 -0.16 0.32 0.48 58 59 60 A' A" A' Frequencies -- 3132.2563 3140.7074 3201.5140 Red. masses -- 1.1017 1.1059 1.0879 Frc consts -- 6.3684 6.4269 6.5696 IR Inten -- 25.1459 41.0651 4.1974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.00 0.00 -0.05 0.00 0.00 0.00 2 6 -0.02 -0.09 -0.00 0.00 0.00 -0.08 0.00 -0.00 -0.00 3 1 0.46 0.66 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 4 1 -0.10 0.21 -0.34 0.14 -0.33 0.48 -0.00 0.00 -0.00 5 1 -0.10 0.21 0.34 -0.14 0.33 0.48 -0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.05 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.05 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.08 0.01 0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.52 0.59 0.00 16 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.21 -0.57 0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.01 0.00 18 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 20 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 1 -0.02 0.04 -0.07 0.10 -0.19 0.29 -0.00 -0.00 0.00 23 1 -0.02 0.04 0.07 -0.10 0.19 0.29 -0.00 -0.00 -0.00 61 62 63 A' A' A' Frequencies -- 3217.5562 3268.9484 3275.6291 Red. masses -- 1.0955 1.0909 1.0907 Frc consts -- 6.6823 6.8686 6.8953 IR Inten -- 14.5388 5.1300 1.6048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.01 0.00 -0.00 -0.08 -0.01 -0.00 0.01 0.00 -0.00 11 6 -0.03 -0.06 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 12 6 0.04 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.08 -0.01 0.00 14 1 0.07 0.01 0.00 0.10 0.02 0.00 0.97 0.18 0.00 15 1 -0.41 0.45 0.00 0.00 -0.00 0.00 0.06 -0.07 0.00 16 1 0.27 0.73 0.00 0.03 0.10 0.00 -0.01 -0.01 0.00 17 1 -0.09 -0.02 0.00 0.97 0.16 -0.00 -0.10 -0.02 0.00 18 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 7 and mass 14.00307 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 195.05316 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1607.336506 3815.862784 5400.625210 X 0.903824 -0.427904 0.000000 Y 0.427904 0.903824 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) 0.05389 0.02270 0.01604 Rotational constants (GHZ): 1.12281 0.47296 0.33417 2 imaginary frequencies ignored. Zero-point vibrational energy 457875.7 (Joules/Mol) 109.43491 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.84 121.15 172.06 181.60 317.24 (Kelvin) 322.63 389.01 400.10 471.96 546.39 606.85 633.43 690.46 700.41 806.48 945.22 975.33 1025.53 1037.57 1116.42 1163.54 1180.42 1231.02 1251.62 1302.81 1318.67 1429.32 1457.24 1504.35 1543.94 1576.49 1624.39 1649.72 1700.04 1715.84 1730.41 1772.35 1876.09 1879.99 1941.80 1981.58 2031.35 2085.65 2128.14 2183.44 2183.62 2196.40 2223.93 2334.08 2371.05 2406.80 2631.25 4403.73 4427.00 4480.61 4506.62 4518.78 4606.26 4629.35 4703.29 4712.90 Zero-point correction= 0.174396 (Hartree/Particle) Thermal correction to Energy= 0.185366 Thermal correction to Enthalpy= 0.186310 Thermal correction to Gibbs Free Energy= 0.136749 Sum of electronic and zero-point Energies= -703.743717 Sum of electronic and thermal Energies= -703.732747 Sum of electronic and thermal Enthalpies= -703.731803 Sum of electronic and thermal Free Energies= -703.781364 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.319 42.053 104.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.709 Rotational 0.889 2.981 31.871 Vibrational 114.541 36.091 30.730 Vibration 1 0.596 1.974 4.515 Vibration 2 0.601 1.960 3.790 Vibration 3 0.609 1.933 3.107 Vibration 4 0.611 1.927 3.003 Vibration 5 0.647 1.810 1.955 Vibration 6 0.649 1.804 1.925 Vibration 7 0.674 1.728 1.594 Vibration 8 0.679 1.714 1.545 Vibration 9 0.711 1.619 1.270 Vibration 10 0.750 1.513 1.040 Vibration 11 0.784 1.423 0.886 Vibration 12 0.800 1.382 0.826 Vibration 13 0.836 1.295 0.710 Vibration 14 0.843 1.279 0.692 Vibration 15 0.916 1.117 0.523 Q Log10(Q) Ln(Q) Total Bot 0.125918D-62 -62.899911 -144.832397 Total V=0 0.207225D+18 17.316441 39.872580 Vib (Bot) 0.570806D-77 -77.243512 -177.859758 Vib (Bot) 1 0.354446D+01 0.549551 1.265387 Vib (Bot) 2 0.244408D+01 0.388115 0.893668 Vib (Bot) 3 0.170898D+01 0.232737 0.535896 Vib (Bot) 4 0.161666D+01 0.208619 0.480364 Vib (Bot) 5 0.896911D+00 -0.047251 -0.108799 Vib (Bot) 6 0.880527D+00 -0.055258 -0.127235 Vib (Bot) 7 0.714642D+00 -0.145911 -0.335973 Vib (Bot) 8 0.692080D+00 -0.159844 -0.368054 Vib (Bot) 9 0.570290D+00 -0.243904 -0.561610 Vib (Bot) 10 0.476188D+00 -0.322222 -0.741943 Vib (Bot) 11 0.415737D+00 -0.381182 -0.877704 Vib (Bot) 12 0.392576D+00 -0.406076 -0.935025 Vib (Bot) 13 0.348539D+00 -0.457749 -1.054007 Vib (Bot) 14 0.341542D+00 -0.466556 -1.074284 Vib (Bot) 15 0.277135D+00 -0.557308 -1.283249 Vib (V=0) 0.939379D+03 2.972841 6.845219 Vib (V=0) 1 0.407956D+01 0.610613 1.405988 Vib (V=0) 2 0.299470D+01 0.476353 1.096844 Vib (V=0) 3 0.228062D+01 0.358053 0.824448 Vib (V=0) 4 0.219222D+01 0.340883 0.784913 Vib (V=0) 5 0.152686D+01 0.183800 0.423216 Vib (V=0) 6 0.151258D+01 0.179720 0.413820 Vib (V=0) 7 0.137219D+01 0.137414 0.316407 Vib (V=0) 8 0.135380D+01 0.131554 0.302915 Vib (V=0) 9 0.125844D+01 0.099832 0.229873 Vib (V=0) 10 0.119047D+01 0.075720 0.174352 Vib (V=0) 11 0.115026D+01 0.060796 0.139987 Vib (V=0) 12 0.113570D+01 0.055264 0.127250 Vib (V=0) 13 0.110949D+01 0.045124 0.103901 Vib (V=0) 14 0.110552D+01 0.043565 0.100313 Vib (V=0) 15 0.107167D+01 0.030060 0.069216 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107074D+09 8.029683 18.489029 Rotational 0.206024D+07 6.313917 14.538332 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032744 -0.000000000 -0.000020945 2 6 0.000006865 0.000000000 0.000005363 3 1 0.000000623 -0.000000000 0.000001220 4 1 0.000001021 0.000000587 -0.000004135 5 1 0.000001021 -0.000000587 -0.000004135 6 8 0.000077548 0.000000000 0.000009281 7 6 -0.000000616 0.000000000 -0.000021057 8 6 -0.000010638 0.000000000 -0.000027191 9 6 0.000025752 0.000000000 0.000014757 10 6 -0.000005782 -0.000000000 -0.000003158 11 6 -0.000015242 0.000000000 -0.000042662 12 6 0.000011993 -0.000000000 0.000042061 13 6 -0.000045980 -0.000000000 0.000007106 14 1 -0.000001441 0.000000000 -0.000006710 15 1 -0.000006690 -0.000000000 -0.000005132 16 1 -0.000005839 -0.000000000 0.000002160 17 1 0.000000010 0.000000000 -0.000018251 18 7 -0.000003272 -0.000000000 -0.000004183 19 8 -0.000024207 -0.000000000 -0.000016198 20 8 0.000017635 -0.000000000 0.000042360 21 8 0.000001015 -0.000000000 0.000044626 22 1 0.000004484 -0.000005639 0.000002411 23 1 0.000004484 0.000005639 0.000002411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077548 RMS 0.000017716 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106326 RMS 0.000021791 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 --- -0.02264 -0.00583 0.00268 0.00316 0.00602 Eigenvalues --- 0.01722 0.01800 0.02034 0.02097 0.02377 Eigenvalues --- 0.02483 0.02553 0.02673 0.02757 0.04543 Eigenvalues --- 0.04690 0.04844 0.06241 0.06639 0.09667 Eigenvalues --- 0.10978 0.11137 0.11623 0.12167 0.12485 Eigenvalues --- 0.12786 0.12925 0.13739 0.16093 0.16957 Eigenvalues --- 0.17381 0.18254 0.19168 0.19627 0.21299 Eigenvalues --- 0.23011 0.23625 0.24981 0.25842 0.27361 Eigenvalues --- 0.30864 0.32779 0.33643 0.34112 0.34184 Eigenvalues --- 0.34884 0.35264 0.36123 0.36372 0.36695 Eigenvalues --- 0.37040 0.37543 0.39787 0.45383 0.45780 Eigenvalues --- 0.47224 0.50215 0.52922 0.58712 0.61516 Eigenvalues --- 0.79848 0.89762 1.07150 Eigenvalue 1 is -2.26D-02 should be greater than 0.000000 Eigenvector: D33 D18 D34 D31 D16 1 0.40283 0.38253 0.33010 0.31757 0.31385 D20 D17 D32 D15 D19 1 0.28095 0.26298 0.24484 0.19429 0.18937 Eigenvalue 2 is -5.83D-03 should be greater than 0.000000 Eigenvector: D17 D15 D18 D16 D31 1 -0.38874 -0.37663 -0.36979 -0.35768 0.34987 D32 D33 D34 D13 D19 1 0.33313 0.32787 0.31113 -0.02636 0.02285 Angle between quadratic step and forces= 30.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035120 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86694 -0.00000 0.00000 0.00001 0.00001 2.86694 R2 2.73116 -0.00002 0.00000 -0.00009 -0.00009 2.73107 R3 2.06830 0.00001 0.00000 0.00002 0.00002 2.06832 R4 2.06830 0.00001 0.00000 0.00002 0.00002 2.06832 R5 2.06993 0.00000 0.00000 0.00000 0.00000 2.06993 R6 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 R7 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 R8 2.57282 -0.00001 0.00000 0.00000 0.00000 2.57282 R9 2.88121 0.00007 0.00000 0.00010 0.00010 2.88132 R10 2.27922 -0.00002 0.00000 -0.00001 -0.00001 2.27920 R11 2.68996 -0.00001 0.00000 -0.00006 -0.00006 2.68990 R12 2.66369 0.00005 0.00000 0.00008 0.00008 2.66377 R13 2.64035 0.00001 0.00000 0.00007 0.00007 2.64042 R14 2.83777 -0.00002 0.00000 -0.00002 -0.00002 2.83775 R15 2.62605 -0.00000 0.00000 -0.00002 -0.00002 2.62603 R16 2.04276 0.00002 0.00000 0.00004 0.00004 2.04280 R17 2.62605 0.00004 0.00000 0.00012 0.00012 2.62616 R18 2.05181 0.00001 0.00000 0.00001 0.00001 2.05182 R19 2.62882 0.00001 0.00000 -0.00002 -0.00002 2.62881 R20 2.05237 0.00000 0.00000 0.00000 0.00000 2.05237 R21 2.04108 -0.00001 0.00000 0.00001 0.00001 2.04109 R22 2.30315 -0.00003 0.00000 -0.00003 -0.00003 2.30312 R23 2.33341 -0.00005 0.00000 -0.00005 -0.00005 2.33336 A1 1.87492 0.00001 0.00000 0.00005 0.00005 1.87497 A2 1.95801 -0.00001 0.00000 -0.00005 -0.00005 1.95796 A3 1.95801 -0.00001 0.00000 -0.00005 -0.00005 1.95796 A4 1.89785 -0.00000 0.00000 0.00004 0.00004 1.89789 A5 1.89785 -0.00000 0.00000 0.00004 0.00004 1.89789 A6 1.87586 0.00000 0.00000 -0.00001 -0.00001 1.87585 A7 1.91424 0.00000 0.00000 0.00001 0.00001 1.91424 A8 1.93831 -0.00001 0.00000 -0.00003 -0.00003 1.93828 A9 1.93831 -0.00001 0.00000 -0.00003 -0.00003 1.93828 A10 1.88926 0.00000 0.00000 0.00001 0.00001 1.88928 A11 1.88926 0.00000 0.00000 0.00001 0.00001 1.88928 A12 1.89308 0.00000 0.00000 0.00002 0.00002 1.89310 A13 2.01211 -0.00004 0.00000 -0.00008 -0.00008 2.01203 A14 1.91580 0.00011 0.00000 0.00018 0.00018 1.91597 A15 2.11681 -0.00010 0.00000 -0.00020 -0.00020 2.11661 A16 2.25058 -0.00001 0.00000 0.00002 0.00002 2.25061 A17 2.25264 -0.00006 0.00000 -0.00012 -0.00012 2.25252 A18 2.01085 0.00008 0.00000 0.00013 0.00013 2.01098 A19 2.01970 -0.00002 0.00000 -0.00002 -0.00002 2.01968 A20 2.10803 0.00003 0.00000 0.00004 0.00004 2.10807 A21 2.20890 0.00000 0.00000 0.00005 0.00005 2.20894 A22 1.96625 -0.00003 0.00000 -0.00009 -0.00009 1.96617 A23 2.12129 -0.00000 0.00000 -0.00001 -0.00001 2.12128 A24 2.05262 -0.00000 0.00000 -0.00003 -0.00003 2.05259 A25 2.10928 0.00001 0.00000 0.00004 0.00004 2.10932 A26 2.07683 -0.00001 0.00000 -0.00001 -0.00001 2.07681 A27 2.09116 0.00001 0.00000 0.00006 0.00006 2.09122 A28 2.11520 0.00000 0.00000 -0.00005 -0.00005 2.11515 A29 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A30 2.10891 -0.00001 0.00000 -0.00008 -0.00008 2.10884 A31 2.08624 0.00001 0.00000 0.00008 0.00008 2.08632 A32 2.15249 0.00000 0.00000 0.00000 0.00000 2.15249 A33 2.05512 -0.00000 0.00000 -0.00006 -0.00006 2.05505 A34 2.07558 -0.00000 0.00000 0.00006 0.00006 2.07564 A35 2.08854 0.00002 0.00000 0.00009 0.00009 2.08863 A36 2.03246 -0.00002 0.00000 -0.00004 -0.00004 2.03242 A37 2.16219 -0.00001 0.00000 -0.00005 -0.00005 2.16215 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05410 0.00000 0.00000 0.00000 0.00000 -1.05410 D3 1.05410 -0.00000 0.00000 -0.00000 -0.00000 1.05410 D4 1.05684 -0.00000 0.00000 -0.00005 -0.00005 1.05680 D5 -3.13885 -0.00000 0.00000 -0.00004 -0.00004 -3.13890 D6 -1.03065 -0.00000 0.00000 -0.00005 -0.00005 -1.03070 D7 -1.05684 0.00000 0.00000 0.00005 0.00005 -1.05680 D8 1.03065 0.00000 0.00000 0.00005 0.00005 1.03070 D9 3.13885 0.00000 0.00000 0.00004 0.00004 3.13890 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.01878 -0.00000 0.00000 -0.00001 -0.00001 -1.01880 D12 1.01878 0.00000 0.00000 0.00001 0.00001 1.01880 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D46 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001155 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-4.742698D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5171 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4453 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0949 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3615 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5247 -DE/DX = 0.0001 ! ! R10 R(7,21) 1.2061 -DE/DX = 0.0 ! ! R11 R(8,9) 1.4235 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4096 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3972 -DE/DX = 0.0 ! ! R14 R(9,18) 1.5017 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3896 -DE/DX = 0.0 ! ! R16 R(10,17) 1.081 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3896 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0858 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3911 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0861 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0801 -DE/DX = 0.0 ! ! R22 R(18,19) 1.2188 -DE/DX = 0.0 ! ! R23 R(18,20) 1.2348 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.4249 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.186 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.186 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.7389 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.7389 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.4789 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6778 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0571 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0571 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2467 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2467 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4655 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.2854 -DE/DX = 0.0 ! ! A14 A(6,7,8) 109.767 -DE/DX = 0.0001 ! ! A15 A(6,7,21) 121.284 -DE/DX = -0.0001 ! ! A16 A(8,7,21) 128.949 -DE/DX = 0.0 ! ! A17 A(7,8,9) 129.0667 -DE/DX = -0.0001 ! ! A18 A(7,8,13) 115.2132 -DE/DX = 0.0001 ! ! A19 A(9,8,13) 115.7202 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.7814 -DE/DX = 0.0 ! ! A21 A(8,9,18) 126.5606 -DE/DX = 0.0 ! ! A22 A(10,9,18) 112.658 -DE/DX = 0.0 ! ! A23 A(9,10,11) 121.5411 -DE/DX = 0.0 ! ! A24 A(9,10,17) 117.6063 -DE/DX = 0.0 ! ! A25 A(11,10,17) 120.8527 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.9935 -DE/DX = 0.0 ! ! A27 A(10,11,16) 119.8144 -DE/DX = 0.0 ! ! A28 A(12,11,16) 121.1921 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.6355 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.8318 -DE/DX = 0.0 ! ! A31 A(13,12,15) 119.5328 -DE/DX = 0.0 ! ! A32 A(8,13,12) 123.3285 -DE/DX = 0.0 ! ! A33 A(8,13,14) 117.7496 -DE/DX = 0.0 ! ! A34 A(12,13,14) 118.9219 -DE/DX = 0.0 ! ! A35 A(9,18,19) 119.6643 -DE/DX = 0.0 ! ! A36 A(9,18,20) 116.4513 -DE/DX = 0.0 ! ! A37 A(19,18,20) 123.8844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.3957 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.3957 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 60.5526 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.8431 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -59.0517 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -60.5526 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 59.0517 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) 179.8431 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -58.3719 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 58.3719 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,21) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) 0.0 -DE/DX = 0.0 ! ! D17 D(21,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(21,7,8,13) 180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,18) 0.0 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(13,8,9,18) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) 180.0 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,17) 180.0 -DE/DX = 0.0 ! ! D29 D(18,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(18,9,10,17) 0.0 -DE/DX = 0.0 ! ! D31 D(8,9,18,19) 0.0 -DE/DX = 0.0 ! ! D32 D(8,9,18,20) 180.0 -DE/DX = 0.0 ! ! D33 D(10,9,18,19) 180.0 -DE/DX = 0.0 ! ! D34 D(10,9,18,20) 0.0 -DE/DX = 0.0 ! ! D35 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D36 D(9,10,11,16) 180.0 -DE/DX = 0.0 ! ! D37 D(17,10,11,12) 180.0 -DE/DX = 0.0 ! ! D38 D(17,10,11,16) 0.0 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D40 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D41 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D42 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D43 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D44 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D45 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! D46 D(15,12,13,14) 0.0 -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 0.240344D+01 0.610894D+01 0.203772D+02 x -0.134687D+01 -0.342339D+01 -0.114192D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.199060D+01 0.505959D+01 0.168770D+02 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 0.112459D+03 0.166647D+02 0.185420D+02 aniso 0.929060D+02 0.137672D+02 0.153181D+02 xx 0.145551D+03 0.215684D+02 0.239981D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.516648D+02 0.765593D+01 0.851837D+01 zx 0.989620D+01 0.146646D+01 0.163166D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.140162D+03 0.207699D+02 0.231097D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.27413959 0.00000000 0.14045688 6 0.94052324 0.00000000 2.73736615 1 3.00130567 0.00000000 2.54295236 1 0.39147340 1.67878911 3.81486643 1 0.39147341 -1.67878911 3.81486643 8 -2.98104321 -0.00000000 0.50366181 6 -4.37957130 -0.00000000 -1.65585386 6 -7.18511221 -0.00000001 -0.99985596 6 -9.31138177 -0.00000001 -2.64753876 6 -11.76892445 -0.00000001 -1.68216585 6 -12.22922827 -0.00000001 0.90323080 6 -10.19096572 -0.00000001 2.55900944 6 -7.74131458 -0.00000001 1.60511617 1 -6.17323368 -0.00000001 2.91169325 1 -10.48570727 -0.00000001 4.59010110 1 -14.16071409 -0.00000001 1.59553627 1 -13.31183867 -0.00000001 -3.02093543 7 -9.25135167 -0.00000001 -5.48467870 8 -7.22638875 -0.00000001 -6.58195772 8 -11.31803370 -0.00000001 -6.56802796 8 -3.38800048 -0.00000000 -3.70807895 1 0.24782082 -1.66774374 -0.96591213 1 0.24782082 1.66774374 -0.96591213 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.240344D+01 0.610894D+01 0.203772D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.240344D+01 0.610894D+01 0.203772D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.112459D+03 0.166647D+02 0.185420D+02 aniso 0.929060D+02 0.137672D+02 0.153181D+02 xx 0.153045D+03 0.226789D+02 0.252337D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.516648D+02 0.765593D+01 0.851837D+01 zx 0.117971D+01 0.174815D+00 0.194508D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.132668D+03 0.196594D+02 0.218740D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C9H9N1O4\BESSELMAN\24-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C9H9O4N ethyl ortho nitrobenzoate\\0,1\C,-0.1618016966,0.0000000 001,-0.019735719\C,-0.3995438176,-0.0000000013,1.4786398301\H,0.561307 327,-0.0000000005,2.0045496505\H,-0.9597097486,0.888376936,1.788067301 8\H,-0.9597097463,-0.8883769405,1.7880673005\O,-1.4558888301,-0.000000 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A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 29 minutes 39.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 29.2 seconds. File lengths (MBytes): RWF= 140 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:06:15 2020.