Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672879/Gau-22310.inp" -scrdir="/scratch/webmo-13362/672879/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22311. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- C11H12O2 UW Bootcamp anti-ethyl trans-cinnamate ----------------------------------------------- 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 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 13 A17 14 D16 0 H 11 B19 12 A18 13 D17 0 H 9 B20 10 A19 11 D18 0 H 8 B21 9 A20 10 D19 0 O 7 B22 8 A21 9 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.5 B7 1.54 B8 1.309 B9 1.54 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.275 B23 1.09 B24 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 120. A21 120. A22 109.47122 A23 109.47122 D1 120. D2 -120. D3 -180. D4 180. D5 0. D6 180. D7 180. D8 -180. D9 -180. D10 0. D11 0. D12 0. D13 180. D14 -180. D15 -180. D16 180. D17 -180. D18 0. D19 0. D20 0. D21 60. D22 -60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,24) 1.09 estimate D2E/DX2 ! ! R4 R(1,25) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 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(7,23) 1.275 estimate D2E/DX2 ! ! R11 R(8,9) 1.309 estimate D2E/DX2 ! ! R12 R(8,22) 1.09 estimate D2E/DX2 ! ! R13 R(9,10) 1.54 estimate D2E/DX2 ! ! R14 R(9,21) 1.09 estimate D2E/DX2 ! ! R15 R(10,11) 1.4245 estimate D2E/DX2 ! ! R16 R(10,15) 1.4245 estimate D2E/DX2 ! ! R17 R(11,12) 1.4245 estimate D2E/DX2 ! ! R18 R(11,20) 1.09 estimate D2E/DX2 ! ! R19 R(12,13) 1.4245 estimate D2E/DX2 ! ! R20 R(12,19) 1.09 estimate D2E/DX2 ! ! R21 R(13,14) 1.4245 estimate D2E/DX2 ! ! R22 R(13,18) 1.09 estimate D2E/DX2 ! ! R23 R(14,15) 1.4245 estimate D2E/DX2 ! ! R24 R(14,17) 1.09 estimate D2E/DX2 ! ! R25 R(15,16) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,24) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,25) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,24) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,25) 109.4712 estimate D2E/DX2 ! ! A6 A(24,1,25) 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(6,7,23) 120.0 estimate D2E/DX2 ! ! A16 A(8,7,23) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A18 A(7,8,22) 120.0 estimate D2E/DX2 ! ! A19 A(9,8,22) 120.0 estimate D2E/DX2 ! ! A20 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A21 A(8,9,21) 120.0 estimate D2E/DX2 ! ! A22 A(10,9,21) 120.0 estimate D2E/DX2 ! ! A23 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A24 A(9,10,15) 120.0 estimate D2E/DX2 ! ! A25 A(11,10,15) 120.0 estimate D2E/DX2 ! ! A26 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(10,11,20) 120.0 estimate D2E/DX2 ! ! A28 A(12,11,20) 120.0 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A30 A(11,12,19) 120.0 estimate D2E/DX2 ! ! A31 A(13,12,19) 120.0 estimate D2E/DX2 ! ! A32 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A33 A(12,13,18) 120.0 estimate D2E/DX2 ! ! A34 A(14,13,18) 120.0 estimate D2E/DX2 ! ! A35 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A36 A(13,14,17) 120.0 estimate D2E/DX2 ! ! A37 A(15,14,17) 120.0 estimate D2E/DX2 ! ! A38 A(10,15,14) 120.0 estimate D2E/DX2 ! ! A39 A(10,15,16) 120.0 estimate D2E/DX2 ! ! A40 A(14,15,16) 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(24,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(24,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(24,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(25,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(25,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(25,1,2,5) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(24,1,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(25,1,6,7) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 0.0 estimate D2E/DX2 ! ! D14 D(1,6,7,23) 180.0 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D16 D(6,7,8,22) 0.0 estimate D2E/DX2 ! ! D17 D(23,7,8,9) 0.0 estimate D2E/DX2 ! ! D18 D(23,7,8,22) 180.0 estimate D2E/DX2 ! ! D19 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D20 D(7,8,9,21) 0.0 estimate D2E/DX2 ! ! D21 D(22,8,9,10) 0.0 estimate D2E/DX2 ! ! D22 D(22,8,9,21) 180.0 estimate D2E/DX2 ! ! D23 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D24 D(8,9,10,15) 0.0 estimate D2E/DX2 ! ! D25 D(21,9,10,11) 0.0 estimate D2E/DX2 ! ! D26 D(21,9,10,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D28 D(9,10,11,20) 0.0 estimate D2E/DX2 ! ! D29 D(15,10,11,12) 0.0 estimate D2E/DX2 ! ! D30 D(15,10,11,20) -180.0 estimate D2E/DX2 ! ! D31 D(9,10,15,14) 180.0 estimate D2E/DX2 ! ! D32 D(9,10,15,16) 0.0 estimate D2E/DX2 ! ! D33 D(11,10,15,14) 0.0 estimate D2E/DX2 ! ! D34 D(11,10,15,16) 180.0 estimate D2E/DX2 ! ! D35 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(10,11,12,19) -180.0 estimate D2E/DX2 ! ! D37 D(20,11,12,13) 180.0 estimate D2E/DX2 ! ! D38 D(20,11,12,19) 0.0 estimate D2E/DX2 ! ! D39 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D40 D(11,12,13,18) 180.0 estimate D2E/DX2 ! ! D41 D(19,12,13,14) 180.0 estimate D2E/DX2 ! ! D42 D(19,12,13,18) 0.0 estimate D2E/DX2 ! ! D43 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D44 D(12,13,14,17) 180.0 estimate D2E/DX2 ! ! D45 D(18,13,14,15) 180.0 estimate D2E/DX2 ! ! D46 D(18,13,14,17) 0.0 estimate D2E/DX2 ! ! D47 D(13,14,15,10) 0.0 estimate D2E/DX2 ! ! D48 D(13,14,15,16) -180.0 estimate D2E/DX2 ! ! D49 D(17,14,15,10) -180.0 estimate D2E/DX2 ! ! D50 D(17,14,15,16) 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= 125 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 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 -0.517785 0.000000 -2.975483 9 6 0 -0.756978 -0.000000 -4.262444 10 6 0 0.413545 0.000000 -5.263182 11 6 0 0.153247 -0.000000 -6.663698 12 6 0 1.235980 0.000000 -7.589380 13 6 0 2.579012 0.000000 -7.114547 14 6 0 2.839310 0.000000 -5.714031 15 6 0 1.756576 0.000000 -4.788348 16 1 0 1.955751 0.000000 -3.716700 17 1 0 3.866972 0.000000 -5.350698 18 1 0 3.407499 0.000000 -7.822862 19 1 0 1.036805 0.000000 -8.661028 20 1 0 -0.874415 -0.000000 -7.027031 21 1 0 -1.784640 -0.000000 -4.625777 22 1 0 0.509877 0.000000 -2.612150 23 8 0 -2.890389 -0.000000 -2.399745 24 1 0 0.513831 -0.889981 -0.363333 25 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 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 3.020199 4.545073 5.117739 4.959328 4.959328 9 C 4.329139 5.851612 6.418858 6.234420 6.234420 10 C 5.279403 6.815739 7.192780 7.280867 7.280867 11 C 6.665460 8.205129 8.611540 8.638928 8.638928 12 C 7.689366 9.212667 9.494999 9.693581 9.693581 13 C 7.567568 9.030642 9.150347 9.574963 9.574963 14 C 6.380582 7.789907 7.829835 8.370177 8.370177 15 C 5.100377 6.567614 6.731264 7.122178 7.122178 16 H 4.199860 5.608731 5.696150 6.202877 6.202877 17 H 6.601775 7.901594 7.789907 8.520825 8.520825 18 H 8.532773 9.963645 10.013116 10.524627 10.524627 19 H 8.722865 10.253582 10.564366 10.714583 10.714583 20 H 7.081226 8.611540 9.130679 8.981843 8.981843 21 H 4.958100 6.418858 7.109031 6.710909 6.710909 22 H 2.661447 4.183338 4.545073 4.714831 4.714831 23 O 3.756744 4.886301 5.819588 4.995656 4.995656 24 H 1.090000 2.163046 2.488748 3.059760 2.488748 25 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 3.819416 2.470008 1.309000 0.000000 10 C 5.101823 3.902768 2.470008 1.540000 0.000000 11 C 6.359882 5.037619 3.748761 2.567982 1.424500 12 C 7.568543 6.330529 4.935964 3.878194 2.467306 13 C 7.726453 6.680388 5.169333 4.389000 2.849000 14 C 6.728936 5.872102 4.332405 3.878194 2.467306 15 C 5.333277 4.447875 2.908471 2.567982 1.424500 16 H 4.658736 4.039007 2.582206 2.767081 2.184034 17 H 7.170787 6.500630 4.986756 4.750285 3.454536 18 H 8.767737 7.756785 6.237382 5.479000 3.939000 19 H 8.521143 7.220293 5.894250 4.750285 3.454536 20 H 6.549314 5.117423 4.067214 2.767081 2.184034 21 H 4.142373 2.652782 2.080479 1.090000 2.288733 22 H 2.857149 2.288733 1.090000 2.080479 2.652782 23 O 2.405852 1.275000 2.441460 2.832153 4.372099 24 H 2.127933 2.870214 2.946120 4.196437 4.981028 25 H 2.127933 2.870214 2.946120 4.196437 4.981028 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 C 2.467306 2.849000 2.467306 1.424500 0.000000 16 H 3.454536 3.939000 3.454536 2.184034 1.090000 17 H 3.939000 3.454536 2.184034 1.090000 2.184034 18 H 3.454536 2.184034 1.090000 2.184034 3.454536 19 H 2.184034 1.090000 2.184034 3.454536 3.939000 20 H 1.090000 2.184034 3.454536 3.939000 3.454536 21 H 2.812210 4.231677 5.023488 4.750285 3.544946 22 H 4.067214 5.029916 4.955089 3.879166 2.508007 23 O 5.238799 6.630177 7.221060 6.619210 5.224913 24 H 6.373122 7.316374 7.115893 5.901685 4.681585 25 H 6.373122 7.316374 7.115893 5.901685 4.681585 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.355242 2.514500 0.000000 19 H 5.029000 4.355242 2.514500 0.000000 20 H 4.355242 5.029000 4.355242 2.514500 0.000000 21 H 3.849279 5.697914 6.097512 4.923800 2.567982 22 H 1.819502 4.332405 5.962192 6.071786 4.626818 23 O 5.021897 7.373605 8.311052 7.390976 5.047369 24 H 3.757163 6.075313 8.050462 8.361657 6.864704 25 H 3.757163 6.075313 8.050462 8.361657 6.864704 21 22 23 24 25 21 H 0.000000 22 H 3.052786 0.000000 23 O 2.485538 3.406894 0.000000 24 H 4.923765 2.418524 4.065434 0.000000 25 H 4.923765 2.418524 4.065434 1.779963 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568388 -2.346951 0.000000 2 6 0 -3.738911 -3.347689 0.000000 3 1 0 -4.682878 -2.802689 0.000000 4 1 0 -3.681170 -3.974346 -0.889981 5 1 0 -3.681170 -3.974346 0.889981 6 8 0 -1.269350 -3.096951 -0.000000 7 6 0 0.029688 -2.346951 -0.000000 8 6 0 0.029688 -0.806951 -0.000000 9 6 0 1.163316 -0.152451 -0.000000 10 6 0 1.163316 1.387549 0.000000 11 6 0 2.396969 2.099799 -0.000000 12 6 0 2.396969 3.524299 0.000000 13 6 0 1.163316 4.236549 0.000000 14 6 0 -0.070338 3.524299 0.000000 15 6 0 -0.070338 2.099799 0.000000 16 1 0 -1.014305 1.554799 0.000000 17 1 0 -1.014305 4.069299 0.000000 18 1 0 1.163316 5.326549 0.000000 19 1 0 3.340936 4.069299 0.000000 20 1 0 3.340936 1.554799 -0.000000 21 1 0 2.107283 -0.697451 -0.000000 22 1 0 -0.914279 -0.261951 0.000000 23 8 0 1.133871 -2.984451 -0.000000 24 1 0 -2.626128 -1.720293 0.889981 25 1 0 -2.626128 -1.720293 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6824136 0.3146555 0.2659697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 690.8496266170 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.67D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 3.00D-07 NBFU= 298 124 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -576.975264453 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0062 ********************************************************************** 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") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16459 -19.12122 -10.32518 -10.24223 -10.21605 Alpha occ. eigenvalues -- -10.21048 -10.20314 -10.20262 -10.20242 -10.20163 Alpha occ. eigenvalues -- -10.20150 -10.20109 -10.17800 -1.04599 -0.99265 Alpha occ. eigenvalues -- -0.86975 -0.81882 -0.77153 -0.76147 -0.75147 Alpha occ. eigenvalues -- -0.65537 -0.63943 -0.62663 -0.59975 -0.54860 Alpha occ. eigenvalues -- -0.54225 -0.51264 -0.48864 -0.47998 -0.47310 Alpha occ. eigenvalues -- -0.44957 -0.44354 -0.43950 -0.41334 -0.41044 Alpha occ. eigenvalues -- -0.40697 -0.39756 -0.38835 -0.37664 -0.37040 Alpha occ. eigenvalues -- -0.36478 -0.34443 -0.32243 -0.29654 -0.28178 Alpha occ. eigenvalues -- -0.27215 -0.25368 Alpha virt. eigenvalues -- -0.08716 -0.03988 -0.01824 -0.01005 0.00191 Alpha virt. eigenvalues -- 0.01011 0.02016 0.02689 0.03226 0.03394 Alpha virt. eigenvalues -- 0.04655 0.04681 0.05016 0.05153 0.05849 Alpha virt. eigenvalues -- 0.06208 0.07203 0.07218 0.07871 0.08501 Alpha virt. eigenvalues -- 0.08743 0.09842 0.09982 0.10248 0.10905 Alpha virt. eigenvalues -- 0.11820 0.12046 0.12792 0.12936 0.13355 Alpha virt. eigenvalues -- 0.14023 0.14396 0.14478 0.15136 0.15166 Alpha virt. eigenvalues -- 0.16183 0.16185 0.16559 0.17936 0.18191 Alpha virt. eigenvalues -- 0.18553 0.18653 0.18765 0.19031 0.19666 Alpha virt. eigenvalues -- 0.19728 0.19986 0.20446 0.20889 0.21500 Alpha virt. eigenvalues -- 0.21668 0.22096 0.23061 0.23242 0.23675 Alpha virt. eigenvalues -- 0.24587 0.25100 0.26380 0.27507 0.28052 Alpha virt. eigenvalues -- 0.28775 0.28998 0.29213 0.29520 0.30170 Alpha virt. eigenvalues -- 0.30468 0.30672 0.31248 0.33429 0.34030 Alpha virt. eigenvalues -- 0.34447 0.35020 0.35769 0.37287 0.38215 Alpha virt. eigenvalues -- 0.39317 0.39672 0.41062 0.43101 0.43965 Alpha virt. eigenvalues -- 0.45077 0.46972 0.46982 0.47817 0.49049 Alpha virt. eigenvalues -- 0.49387 0.50009 0.50396 0.50651 0.51105 Alpha virt. eigenvalues -- 0.52276 0.52586 0.52660 0.53016 0.53760 Alpha virt. eigenvalues -- 0.53949 0.54849 0.55806 0.56605 0.58430 Alpha virt. eigenvalues -- 0.58644 0.59171 0.59256 0.60432 0.61778 Alpha virt. eigenvalues -- 0.62157 0.62440 0.63347 0.63425 0.63675 Alpha virt. eigenvalues -- 0.65633 0.66134 0.66729 0.67313 0.67595 Alpha virt. eigenvalues -- 0.68592 0.69344 0.70042 0.71065 0.71311 Alpha virt. eigenvalues -- 0.72901 0.73688 0.73877 0.76079 0.76371 Alpha virt. eigenvalues -- 0.77096 0.77841 0.78742 0.79469 0.79628 Alpha virt. eigenvalues -- 0.80715 0.80863 0.81684 0.82017 0.82821 Alpha virt. eigenvalues -- 0.84019 0.84686 0.85321 0.87906 0.88137 Alpha virt. eigenvalues -- 0.89763 0.91801 0.93718 0.93931 0.96204 Alpha virt. eigenvalues -- 0.98267 1.01565 1.02321 1.02361 1.04078 Alpha virt. eigenvalues -- 1.04598 1.05947 1.07597 1.08264 1.08856 Alpha virt. eigenvalues -- 1.11901 1.13283 1.13700 1.14964 1.15143 Alpha virt. eigenvalues -- 1.16340 1.18250 1.18882 1.19190 1.19891 Alpha virt. eigenvalues -- 1.21979 1.22597 1.23707 1.24530 1.25270 Alpha virt. eigenvalues -- 1.27052 1.28320 1.28510 1.29428 1.30429 Alpha virt. eigenvalues -- 1.30577 1.32550 1.33243 1.35045 1.35322 Alpha virt. eigenvalues -- 1.35892 1.41910 1.42456 1.42933 1.44073 Alpha virt. eigenvalues -- 1.46946 1.47838 1.50414 1.51169 1.51511 Alpha virt. eigenvalues -- 1.53805 1.55361 1.55789 1.56617 1.61836 Alpha virt. eigenvalues -- 1.62100 1.62480 1.64917 1.65610 1.68408 Alpha virt. eigenvalues -- 1.68993 1.71126 1.71374 1.73823 1.74142 Alpha virt. eigenvalues -- 1.74728 1.75056 1.79667 1.84180 1.85458 Alpha virt. eigenvalues -- 1.85714 1.89711 1.91284 1.95753 1.96397 Alpha virt. eigenvalues -- 2.01161 2.05353 2.06678 2.10788 2.13770 Alpha virt. eigenvalues -- 2.14713 2.16761 2.17442 2.19245 2.20258 Alpha virt. eigenvalues -- 2.21425 2.27778 2.28459 2.29669 2.30198 Alpha virt. eigenvalues -- 2.35279 2.36649 2.39601 2.43354 2.44260 Alpha virt. eigenvalues -- 2.44467 2.47044 2.52571 2.55080 2.56673 Alpha virt. eigenvalues -- 2.58641 2.60768 2.61158 2.65775 2.65875 Alpha virt. eigenvalues -- 2.67621 2.69807 2.70559 2.71963 2.72668 Alpha virt. eigenvalues -- 2.74228 2.75642 2.75927 2.77133 2.78751 Alpha virt. eigenvalues -- 2.80622 2.80809 2.81231 2.82293 2.83247 Alpha virt. eigenvalues -- 2.86392 2.88420 2.92372 2.95318 2.99289 Alpha virt. eigenvalues -- 3.02116 3.05544 3.06309 3.06896 3.08846 Alpha virt. eigenvalues -- 3.11988 3.15309 3.15808 3.16600 3.20947 Alpha virt. eigenvalues -- 3.22311 3.22762 3.23797 3.25479 3.26472 Alpha virt. eigenvalues -- 3.27729 3.29736 3.30469 3.31268 3.33092 Alpha virt. eigenvalues -- 3.33440 3.33674 3.34864 3.38125 3.38787 Alpha virt. eigenvalues -- 3.39581 3.39609 3.42401 3.43441 3.43973 Alpha virt. eigenvalues -- 3.44792 3.46178 3.46596 3.48131 3.50965 Alpha virt. eigenvalues -- 3.51165 3.53347 3.54200 3.54556 3.55104 Alpha virt. eigenvalues -- 3.55373 3.56685 3.57867 3.59374 3.61029 Alpha virt. eigenvalues -- 3.63172 3.66858 3.69421 3.69600 3.71392 Alpha virt. eigenvalues -- 3.72021 3.73062 3.74373 3.74639 3.75003 Alpha virt. eigenvalues -- 3.81085 3.84173 3.85301 3.87715 3.91004 Alpha virt. eigenvalues -- 3.92105 3.92966 3.94300 3.97412 4.01900 Alpha virt. eigenvalues -- 4.05327 4.09080 4.15328 4.18268 4.21263 Alpha virt. eigenvalues -- 4.22360 4.23623 4.31919 4.40244 4.46423 Alpha virt. eigenvalues -- 4.48135 4.55667 4.73443 4.74239 5.01117 Alpha virt. eigenvalues -- 5.01396 5.05464 5.15840 5.23587 5.30359 Alpha virt. eigenvalues -- 5.57948 5.91668 6.76901 6.86089 6.91835 Alpha virt. eigenvalues -- 6.98693 7.02950 7.05124 7.16843 7.25636 Alpha virt. eigenvalues -- 7.41971 7.50794 23.64901 23.76885 23.84399 Alpha virt. eigenvalues -- 23.88471 23.90775 23.93242 23.98181 24.01301 Alpha virt. eigenvalues -- 24.04364 24.06988 24.26052 49.98420 50.00051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.047518 0.162490 -0.037167 -0.023195 -0.023195 0.108422 2 C 0.162490 5.330007 0.401727 0.401456 0.401456 -0.047398 3 H -0.037167 0.401727 0.560434 -0.027194 -0.027194 0.008647 4 H -0.023195 0.401456 -0.027194 0.546907 -0.027381 -0.001055 5 H -0.023195 0.401456 -0.027194 -0.027381 0.546907 -0.001055 6 O 0.108422 -0.047398 0.008647 -0.001055 -0.001055 8.225191 7 C -0.457975 0.113004 -0.001913 0.001617 0.001617 0.186775 8 C 0.497120 -0.120521 0.004570 -0.002969 -0.002969 -0.003071 9 C -0.150707 0.005063 -0.000489 -0.000061 -0.000061 0.033655 10 C -0.093576 0.019332 0.000007 -0.000224 -0.000224 -0.012177 11 C 0.018451 0.003860 0.000001 -0.000011 -0.000011 -0.001795 12 C -0.004374 0.000065 -0.000002 0.000000 0.000000 -0.000442 13 C 0.002178 0.000412 0.000002 -0.000001 -0.000001 -0.000146 14 C -0.005404 -0.005364 0.000016 -0.000002 -0.000002 0.004718 15 C 0.005121 -0.011072 0.000079 0.000013 0.000013 0.013924 16 H 0.002174 0.000726 -0.000001 -0.000000 -0.000000 0.000015 17 H -0.000058 -0.000006 0.000000 -0.000000 -0.000000 0.000000 18 H -0.000003 -0.000000 -0.000000 0.000000 0.000000 0.000000 19 H 0.000003 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000023 -0.000003 0.000000 -0.000000 -0.000000 -0.000001 21 H 0.000653 -0.000092 -0.000000 0.000000 0.000000 -0.000039 22 H 0.007449 0.004425 0.000006 -0.000001 -0.000001 -0.001983 23 O -0.003189 0.000407 0.000018 -0.000038 -0.000038 0.005894 24 H 0.399556 -0.027519 -0.003713 0.007968 -0.008187 -0.031977 25 H 0.399556 -0.027519 -0.003713 -0.008187 0.007968 -0.031977 7 8 9 10 11 12 1 C -0.457975 0.497120 -0.150707 -0.093576 0.018451 -0.004374 2 C 0.113004 -0.120521 0.005063 0.019332 0.003860 0.000065 3 H -0.001913 0.004570 -0.000489 0.000007 0.000001 -0.000002 4 H 0.001617 -0.002969 -0.000061 -0.000224 -0.000011 0.000000 5 H 0.001617 -0.002969 -0.000061 -0.000224 -0.000011 0.000000 6 O 0.186775 -0.003071 0.033655 -0.012177 -0.001795 -0.000442 7 C 6.848254 -1.846183 0.006730 0.788476 -0.038143 0.043226 8 C -1.846183 9.937571 0.753895 -3.475551 0.340058 -0.435739 9 C 0.006730 0.753895 9.146747 -3.684784 1.321141 -1.596505 10 C 0.788476 -3.475551 -3.684784 11.354117 -1.981766 1.954765 11 C -0.038143 0.340058 1.321141 -1.981766 8.329112 -1.496612 12 C 0.043226 -0.435739 -1.596505 1.954765 -1.496612 6.712739 13 C 0.006867 0.032349 -0.072610 -0.379600 0.217170 0.390933 14 C -0.224436 -0.189785 0.480397 -0.109030 -0.466097 0.312010 15 C -0.127234 0.352746 -0.349153 0.595646 -0.600954 0.008144 16 H 0.001431 -0.005885 -0.019340 -0.016339 0.039551 -0.008340 17 H 0.000074 0.001675 -0.000713 0.025993 -0.008242 0.018988 18 H 0.000013 0.000146 0.000217 0.002741 0.016496 -0.059233 19 H -0.000012 0.000741 0.006995 0.011345 -0.020130 0.388408 20 H 0.000120 0.004546 0.007955 -0.088740 0.443459 -0.058012 21 H -0.049924 0.037921 0.408802 -0.089107 0.007669 -0.001310 22 H -0.072909 0.355022 -0.037198 -0.017359 -0.003723 0.005466 23 O 0.365957 -0.262891 0.055570 0.156130 0.015419 0.005984 24 H 0.036294 -0.047321 0.008711 0.002882 -0.000058 0.000123 25 H 0.036294 -0.047321 0.008711 0.002882 -0.000058 0.000123 13 14 15 16 17 18 1 C 0.002178 -0.005404 0.005121 0.002174 -0.000058 -0.000003 2 C 0.000412 -0.005364 -0.011072 0.000726 -0.000006 -0.000000 3 H 0.000002 0.000016 0.000079 -0.000001 0.000000 -0.000000 4 H -0.000001 -0.000002 0.000013 -0.000000 -0.000000 0.000000 5 H -0.000001 -0.000002 0.000013 -0.000000 -0.000000 0.000000 6 O -0.000146 0.004718 0.013924 0.000015 0.000000 0.000000 7 C 0.006867 -0.224436 -0.127234 0.001431 0.000074 0.000013 8 C 0.032349 -0.189785 0.352746 -0.005885 0.001675 0.000146 9 C -0.072610 0.480397 -0.349153 -0.019340 -0.000713 0.000217 10 C -0.379600 -0.109030 0.595646 -0.016339 0.025993 0.002741 11 C 0.217170 -0.466097 -0.600954 0.039551 -0.008242 0.016496 12 C 0.390933 0.312010 0.008144 -0.008340 0.018988 -0.059233 13 C 5.163280 0.058968 0.298979 0.019733 -0.061168 0.418444 14 C 0.058968 8.773984 -2.379221 -0.138894 0.376157 -0.061191 15 C 0.298979 -2.379221 8.084976 0.434453 -0.017393 0.017986 16 H 0.019733 -0.138894 0.434453 0.606830 -0.004560 -0.000368 17 H -0.061168 0.376157 -0.017393 -0.004560 0.578500 -0.004684 18 H 0.418444 -0.061191 0.017986 -0.000368 -0.004684 0.577257 19 H -0.061058 0.017212 -0.008053 0.000095 -0.000352 -0.004649 20 H 0.023007 -0.007180 0.005764 -0.000426 0.000082 -0.000341 21 H -0.000462 0.003934 0.003544 -0.000267 0.000016 -0.000001 22 H -0.002101 0.021815 0.023888 0.004050 0.000042 -0.000002 23 O -0.000186 0.001990 0.001194 0.000101 -0.000000 -0.000000 24 H -0.000032 -0.002162 -0.003906 -0.000039 -0.000001 0.000000 25 H -0.000032 -0.002162 -0.003906 -0.000039 -0.000001 0.000000 19 20 21 22 23 24 1 C 0.000003 -0.000023 0.000653 0.007449 -0.003189 0.399556 2 C 0.000000 -0.000003 -0.000092 0.004425 0.000407 -0.027519 3 H -0.000000 0.000000 -0.000000 0.000006 0.000018 -0.003713 4 H 0.000000 -0.000000 0.000000 -0.000001 -0.000038 0.007968 5 H 0.000000 -0.000000 0.000000 -0.000001 -0.000038 -0.008187 6 O 0.000000 -0.000001 -0.000039 -0.001983 0.005894 -0.031977 7 C -0.000012 0.000120 -0.049924 -0.072909 0.365957 0.036294 8 C 0.000741 0.004546 0.037921 0.355022 -0.262891 -0.047321 9 C 0.006995 0.007955 0.408802 -0.037198 0.055570 0.008711 10 C 0.011345 -0.088740 -0.089107 -0.017359 0.156130 0.002882 11 C -0.020130 0.443459 0.007669 -0.003723 0.015419 -0.000058 12 C 0.388408 -0.058012 -0.001310 0.005466 0.005984 0.000123 13 C -0.061058 0.023007 -0.000462 -0.002101 -0.000186 -0.000032 14 C 0.017212 -0.007180 0.003934 0.021815 0.001990 -0.002162 15 C -0.008053 0.005764 0.003544 0.023888 0.001194 -0.003906 16 H 0.000095 -0.000426 -0.000267 0.004050 0.000101 -0.000039 17 H -0.000352 0.000082 0.000016 0.000042 -0.000000 -0.000001 18 H -0.004649 -0.000341 -0.000001 -0.000002 -0.000000 0.000000 19 H 0.576468 -0.004849 -0.000017 0.000001 0.000000 -0.000000 20 H -0.004849 0.565592 0.004911 0.000105 -0.000067 -0.000000 21 H -0.000017 0.004911 0.512861 0.008063 0.008667 -0.000026 22 H 0.000001 0.000105 0.008063 0.623200 0.004785 -0.001334 23 O 0.000000 -0.000067 0.008667 0.004785 8.100221 0.000911 24 H -0.000000 -0.000000 -0.000026 -0.001334 0.000911 0.605678 25 H -0.000000 -0.000000 -0.000026 -0.001334 0.000911 -0.058354 25 1 C 0.399556 2 C -0.027519 3 H -0.003713 4 H -0.008187 5 H 0.007968 6 O -0.031977 7 C 0.036294 8 C -0.047321 9 C 0.008711 10 C 0.002882 11 C -0.000058 12 C 0.000123 13 C -0.000032 14 C -0.002162 15 C -0.003906 16 H -0.000039 17 H -0.000001 18 H 0.000000 19 H -0.000000 20 H -0.000000 21 H -0.000026 22 H -0.001334 23 O 0.000911 24 H -0.058354 25 H 0.605678 Mulliken charges: 1 1 C 0.148175 2 C -0.604940 3 H 0.125878 4 H 0.132359 5 H 0.132359 6 O -0.454122 7 C 0.381979 8 C 0.121847 9 C -0.332968 10 C 1.034160 11 C -0.134786 12 C -0.180405 13 C -0.054925 14 C -0.460272 15 C -0.345578 16 H 0.085339 17 H 0.095651 18 H 0.097173 19 H 0.097854 20 H 0.104100 21 H 0.144232 22 H 0.079631 23 O -0.457749 24 H 0.122504 25 H 0.122504 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.393182 2 C -0.214344 6 O -0.454122 7 C 0.381979 8 C 0.201478 9 C -0.188736 10 C 1.034160 11 C -0.030686 12 C -0.082551 13 C 0.042248 14 C -0.364621 15 C -0.260238 23 O -0.457749 Electronic spatial extent (au): = 3943.3061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6210 Y= 4.6354 Z= -0.0000 Tot= 5.3251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.9322 YY= -86.0040 ZZ= -81.5937 XY= 10.1186 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.5778 YY= -8.4940 ZZ= -4.0838 XY= 10.1186 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.9815 YYY= 82.4283 ZZZ= -0.0000 XYY= -17.3326 XXY= -5.1618 XXZ= -0.0000 XZZ= -8.9285 YZZ= -22.6936 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1549.6779 YYYY= -3540.9107 ZZZZ= -105.9741 XXXY= -634.7143 XXXZ= 0.0000 YYYX= -627.4806 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -802.7740 XXZZ= -313.3204 YYZZ= -651.9982 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -259.7304 N-N= 6.908496266170D+02 E-N=-2.724888019638D+03 KE= 5.734117014052D+02 Symmetry A' KE= 5.524029264506D+02 Symmetry A" KE= 2.100877495460D+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 -0.015038384 -0.000000000 -0.001234158 2 6 -0.010759841 -0.000000000 -0.017303622 3 1 0.000977842 0.000000000 -0.000341081 4 1 0.000175346 -0.000535337 0.002444828 5 1 0.000175346 0.000535337 0.002444828 6 8 0.006258331 0.000000000 -0.053377681 7 6 -0.051882951 -0.000000001 -0.004774811 8 6 -0.016220284 -0.000000000 0.062061965 9 6 0.026266318 0.000000000 -0.049497439 10 6 -0.015295212 -0.000000000 0.006742372 11 6 0.024519893 0.000000000 0.003829974 12 6 0.004578128 0.000000000 0.023744501 13 6 -0.018854690 -0.000000000 0.013226578 14 6 -0.024904478 -0.000000000 -0.004028454 15 6 0.005476015 0.000000000 -0.029525329 16 1 0.002306452 0.000000000 -0.008366921 17 1 -0.004725321 -0.000000000 -0.001512024 18 1 -0.003789066 -0.000000000 0.003224583 19 1 0.000798256 0.000000000 0.004975504 20 1 0.004309155 0.000000000 0.002143082 21 1 0.005158096 0.000000000 -0.001176940 22 1 -0.010651098 -0.000000000 0.003783691 23 8 0.093655314 0.000000002 0.048179955 24 1 -0.001266583 -0.000986717 -0.002831701 25 1 -0.001266583 0.000986717 -0.002831701 ------------------------------------------------------------------- Cartesian Forces: Max 0.093655314 RMS 0.019495546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104359085 RMS 0.015973021 Search for a local minimum. Step number 1 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00281 0.00369 Eigenvalues --- 0.00369 0.01295 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03293 0.05007 0.05720 Eigenvalues --- 0.05720 0.05774 0.10955 0.13589 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22065 0.23483 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38584 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.64754 0.74643 RFO step: Lambda=-6.13015469D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.12957661 RMS(Int)= 0.00264418 Iteration 2 RMS(Cart)= 0.00656784 RMS(Int)= 0.00006267 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00006265 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006265 ClnCor: largest displacement from symmetrization is 2.16D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01276 0.00000 -0.02890 -0.02890 2.88128 R2 2.83459 -0.03201 0.00000 -0.06525 -0.06525 2.76934 R3 2.05980 0.00115 0.00000 0.00221 0.00221 2.06201 R4 2.05980 0.00115 0.00000 0.00221 0.00221 2.06201 R5 2.05980 0.00081 0.00000 0.00155 0.00155 2.06135 R6 2.05980 0.00030 0.00000 0.00057 0.00057 2.06037 R7 2.05980 0.00030 0.00000 0.00057 0.00057 2.06037 R8 2.83459 -0.07559 0.00000 -0.15409 -0.15409 2.68049 R9 2.91018 -0.03523 0.00000 -0.07982 -0.07982 2.83035 R10 2.40940 -0.10436 0.00000 -0.10142 -0.10142 2.30798 R11 2.47365 0.03454 0.00000 0.03825 0.03825 2.51190 R12 2.05980 -0.00878 0.00000 -0.01684 -0.01684 2.04297 R13 2.91018 -0.02884 0.00000 -0.06533 -0.06533 2.84485 R14 2.05980 -0.00447 0.00000 -0.00857 -0.00857 2.05123 R15 2.69191 -0.02434 0.00000 -0.03960 -0.03960 2.65231 R16 2.69191 -0.01986 0.00000 -0.03220 -0.03220 2.65971 R17 2.69191 -0.02964 0.00000 -0.04861 -0.04861 2.64331 R18 2.05980 -0.00478 0.00000 -0.00916 -0.00916 2.05064 R19 2.69191 -0.03108 0.00000 -0.05125 -0.05124 2.64067 R20 2.05980 -0.00504 0.00000 -0.00966 -0.00966 2.05014 R21 2.69191 -0.02806 0.00000 -0.04623 -0.04623 2.64569 R22 2.05980 -0.00498 0.00000 -0.00954 -0.00954 2.05026 R23 2.69191 -0.03176 0.00000 -0.05196 -0.05197 2.63994 R24 2.05980 -0.00496 0.00000 -0.00951 -0.00951 2.05029 R25 2.05980 -0.00780 0.00000 -0.01496 -0.01496 2.04484 A1 1.91063 -0.01214 0.00000 -0.03570 -0.03561 1.87502 A2 1.91063 0.00523 0.00000 0.01859 0.01837 1.92901 A3 1.91063 0.00523 0.00000 0.01859 0.01837 1.92901 A4 1.91063 0.00179 0.00000 -0.00090 -0.00075 1.90988 A5 1.91063 0.00179 0.00000 -0.00090 -0.00075 1.90988 A6 1.91063 -0.00190 0.00000 0.00033 -0.00001 1.91062 A7 1.91063 -0.00223 0.00000 -0.00872 -0.00869 1.90194 A8 1.91063 0.00334 0.00000 0.01227 0.01223 1.92286 A9 1.91063 0.00334 0.00000 0.01227 0.01223 1.92286 A10 1.91063 -0.00089 0.00000 -0.00399 -0.00396 1.90667 A11 1.91063 -0.00089 0.00000 -0.00399 -0.00396 1.90667 A12 1.91063 -0.00267 0.00000 -0.00784 -0.00795 1.90268 A13 2.09440 -0.01312 0.00000 -0.03309 -0.03309 2.06131 A14 2.09440 -0.00683 0.00000 -0.01723 -0.01723 2.07716 A15 2.09440 -0.01370 0.00000 -0.03454 -0.03454 2.05986 A16 2.09440 0.02053 0.00000 0.05177 0.05177 2.14617 A17 2.09440 -0.00382 0.00000 -0.01065 -0.01065 2.08374 A18 2.09440 -0.00542 0.00000 -0.02068 -0.02068 2.07372 A19 2.09440 0.00924 0.00000 0.03133 0.03133 2.12572 A20 2.09440 0.03104 0.00000 0.08661 0.08661 2.18100 A21 2.09440 -0.01260 0.00000 -0.03297 -0.03297 2.06143 A22 2.09440 -0.01843 0.00000 -0.05364 -0.05364 2.04076 A23 2.09440 -0.01273 0.00000 -0.03243 -0.03243 2.06197 A24 2.09440 0.02033 0.00000 0.05093 0.05094 2.14533 A25 2.09440 -0.00760 0.00000 -0.01850 -0.01851 2.07588 A26 2.09440 0.00419 0.00000 0.01171 0.01171 2.10611 A27 2.09440 -0.00269 0.00000 -0.00799 -0.00799 2.08641 A28 2.09440 -0.00149 0.00000 -0.00372 -0.00372 2.09067 A29 2.09440 0.00034 0.00000 -0.00009 -0.00008 2.09432 A30 2.09440 -0.00030 0.00000 -0.00041 -0.00042 2.09398 A31 2.09440 -0.00004 0.00000 0.00050 0.00049 2.09489 A32 2.09440 -0.00075 0.00000 -0.00349 -0.00348 2.09091 A33 2.09440 0.00037 0.00000 0.00170 0.00170 2.09609 A34 2.09440 0.00039 0.00000 0.00179 0.00178 2.09618 A35 2.09440 0.00180 0.00000 0.00435 0.00434 2.09874 A36 2.09440 -0.00075 0.00000 -0.00163 -0.00163 2.09277 A37 2.09440 -0.00105 0.00000 -0.00272 -0.00272 2.09168 A38 2.09440 0.00203 0.00000 0.00603 0.00602 2.10041 A39 2.09440 0.00290 0.00000 0.01085 0.01086 2.10525 A40 2.09440 -0.00492 0.00000 -0.01689 -0.01688 2.07752 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00041 0.00000 -0.00271 -0.00275 -1.04995 D3 1.04720 0.00041 0.00000 0.00271 0.00275 1.04995 D4 1.04720 0.00204 0.00000 0.01158 0.01173 1.05893 D5 -3.14159 0.00163 0.00000 0.00887 0.00898 -3.13261 D6 -1.04720 0.00245 0.00000 0.01430 0.01449 -1.03271 D7 -1.04720 -0.00204 0.00000 -0.01158 -0.01173 -1.05893 D8 1.04720 -0.00245 0.00000 -0.01430 -0.01449 1.03271 D9 3.14159 -0.00163 0.00000 -0.00887 -0.00898 3.13261 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04720 0.00007 0.00000 0.00035 0.00046 -1.04673 D12 1.04720 -0.00007 0.00000 -0.00035 -0.00046 1.04673 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D47 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.104359 0.000450 NO RMS Force 0.015973 0.000300 NO Maximum Displacement 0.410502 0.001800 NO RMS Displacement 0.128000 0.001200 NO Predicted change in Energy=-3.202003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053472 0.000000 -0.045533 2 6 0 -0.128162 0.000000 1.477345 3 1 0 0.884782 0.000000 1.882108 4 1 0 -0.655237 0.887717 1.827921 5 1 0 -0.655237 -0.887716 1.827921 6 8 0 -1.428465 -0.000000 -0.552481 7 6 0 -1.622581 -0.000000 -1.957592 8 6 0 -0.424504 0.000000 -2.856420 9 6 0 -0.597742 0.000000 -4.174326 10 6 0 0.513051 0.000000 -5.190424 11 6 0 0.166171 0.000000 -6.550428 12 6 0 1.155607 0.000000 -7.539162 13 6 0 2.505219 0.000000 -7.176907 14 6 0 2.862276 0.000000 -5.823167 15 6 0 1.874871 0.000000 -4.834918 16 1 0 2.172980 0.000000 -3.794710 17 1 0 3.909630 0.000000 -5.539956 18 1 0 3.274031 0.000000 -7.942445 19 1 0 0.874754 0.000000 -8.587067 20 1 0 -0.880854 -0.000000 -6.835557 21 1 0 -1.613651 -0.000000 -4.556636 22 1 0 0.560756 0.000000 -2.411424 23 8 0 -2.769119 -0.000000 -2.378425 24 1 0 0.465202 -0.890933 -0.403117 25 1 0 0.465202 0.890933 -0.403117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524708 0.000000 3 H 2.143856 1.090820 0.000000 4 H 2.158702 1.090299 1.778380 0.000000 5 H 2.158702 1.090299 1.778380 1.775433 0.000000 6 O 1.465470 2.410598 3.358323 2.655605 2.655605 7 C 2.473475 3.745943 4.585866 4.006733 4.006733 8 C 2.835269 4.343885 4.916083 4.773294 4.773294 9 C 4.164512 5.671145 6.235244 6.067810 6.067810 10 C 5.175988 6.698530 7.082294 7.170084 7.170084 11 C 6.508602 8.033167 8.463100 8.465193 8.465193 12 C 7.590543 9.107440 9.425161 9.581725 9.581725 13 C 7.576502 9.046036 9.202802 9.584542 9.584542 14 C 6.471680 7.889245 7.954982 8.467591 8.467591 15 C 5.163014 6.622447 6.789603 7.182125 7.182125 16 H 4.360438 5.752375 5.821144 6.356166 6.356166 17 H 6.774574 8.096065 8.014782 8.712730 8.712730 18 H 8.569335 10.015356 10.110902 10.568219 10.568219 19 H 8.591822 10.114259 10.469180 10.564133 10.564133 20 H 6.840247 8.346908 8.894669 8.711762 8.711762 21 H 4.773281 6.214145 6.906489 6.516837 6.516837 22 H 2.444324 3.949321 4.305742 4.498748 4.498748 23 O 3.580102 4.673502 5.612766 4.790604 4.790604 24 H 1.091169 2.163788 2.488385 3.065373 2.496583 25 H 1.091169 2.163788 2.488385 2.496583 3.065373 6 7 8 9 10 6 O 0.000000 7 C 1.418457 0.000000 8 C 2.513180 1.497759 0.000000 9 C 3.715893 2.442172 1.329243 0.000000 10 C 5.027922 3.874549 2.515270 1.505429 0.000000 11 C 6.206306 4.928871 3.740935 2.495882 1.403544 12 C 7.449237 6.234761 4.942147 3.794253 2.435046 13 C 7.704342 6.654320 5.220142 4.317853 2.813334 14 C 6.796366 5.920863 4.427698 3.832806 2.432945 15 C 5.408447 4.528927 3.033411 2.559335 1.407458 16 H 4.845870 4.216786 2.761759 2.796606 2.168728 17 H 7.305489 6.590803 5.097654 4.709707 3.414516 18 H 8.759283 7.732740 6.288625 5.402717 3.898285 19 H 8.358193 7.084252 5.876086 4.651939 3.415847 20 H 6.306894 4.934034 4.005220 2.676248 2.156254 21 H 4.008435 2.599059 2.074802 1.085464 2.219132 22 H 2.722622 2.230006 1.081091 2.109488 2.779409 23 O 2.265265 1.221331 2.392844 2.817825 4.322034 24 H 2.098106 2.751181 2.757541 4.018162 4.869739 25 H 2.098106 2.751181 2.757541 4.018162 4.869739 11 12 13 14 15 11 C 0.000000 12 C 1.398778 0.000000 13 C 2.421492 1.397384 0.000000 14 C 2.792471 2.420198 1.400036 0.000000 15 C 2.421287 2.798263 2.425335 1.396998 0.000000 16 H 3.408997 3.880202 3.398475 2.142374 1.082082 17 H 3.877440 3.403155 2.156844 1.084969 2.153444 18 H 3.405365 2.156469 1.084952 2.158908 3.407987 19 H 2.156384 1.084889 2.155683 3.404319 3.883151 20 H 1.085153 2.154584 3.403235 3.877622 3.405374 21 H 2.672634 4.069920 4.881691 4.651669 3.499604 22 H 4.157770 5.162125 5.146917 4.115456 2.756850 23 O 5.101130 6.483570 7.130502 6.601428 5.253666 24 H 6.218731 7.224511 7.130193 5.993052 4.735165 25 H 6.218731 7.224511 7.130193 5.993052 4.735165 16 17 18 19 20 16 H 0.000000 17 H 2.462079 0.000000 18 H 4.291389 2.485144 0.000000 19 H 4.965085 4.300623 2.484364 0.000000 20 H 4.309599 4.962591 4.299799 2.479909 0.000000 21 H 3.862525 5.610129 5.945850 4.736722 2.393840 22 H 2.124322 4.582866 6.160686 6.183620 4.653083 23 O 5.141032 7.389246 8.214498 7.198961 4.840616 24 H 3.900407 6.248597 8.094736 8.242484 6.631886 25 H 3.900407 6.248597 8.094736 8.242484 6.631886 21 22 23 24 25 21 H 0.000000 22 H 3.054501 0.000000 23 O 2.465706 3.330039 0.000000 24 H 4.729388 2.199134 3.893127 0.000000 25 H 4.729388 2.199134 3.893127 1.781866 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.165087 -2.663079 -0.000000 2 6 0 -3.134051 -3.840298 -0.000000 3 1 0 -4.155896 -3.458564 0.000000 4 1 0 -2.979782 -4.454231 -0.887717 5 1 0 -2.979782 -4.454231 0.887717 6 8 0 -0.806585 -3.212694 -0.000000 7 6 0 0.282099 -2.303416 -0.000000 8 6 0 0.000000 -0.832464 -0.000000 9 6 0 1.014582 0.026320 -0.000000 10 6 0 0.875949 1.525352 0.000000 11 6 0 2.047347 2.298504 0.000000 12 6 0 1.980118 3.695665 0.000000 13 6 0 0.737715 4.335288 0.000000 14 6 0 -0.437001 3.573616 0.000000 15 6 0 -0.370949 2.178180 0.000000 16 1 0 -1.291169 1.608887 0.000000 17 1 0 -1.402559 4.068445 0.000000 18 1 0 0.683642 5.418891 0.000000 19 1 0 2.892745 4.282261 0.000000 20 1 0 3.013951 1.805316 -0.000000 21 1 0 2.023521 -0.374023 -0.000000 22 1 0 -1.028418 -0.499124 0.000000 23 8 0 1.413617 -2.763108 -0.000000 24 1 0 -2.308425 -2.049611 0.890933 25 1 0 -2.308425 -2.049611 -0.890933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8551212 0.3164623 0.2712699 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.6252192203 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.11D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 1.93D-07 NBFU= 298 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/672879/Gau-22311.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998036 -0.000000 -0.000000 -0.062647 Ang= -7.18 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") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.007338103 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0048 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 -0.012267944 -0.000000000 0.005384058 2 6 -0.001319902 -0.000000000 -0.008727790 3 1 0.000299134 0.000000000 0.001713925 4 1 0.000154709 -0.000199332 0.001140851 5 1 0.000154709 0.000199332 0.001140851 6 8 0.011126054 0.000000000 -0.032597213 7 6 -0.018880144 -0.000000000 0.011414766 8 6 -0.008413623 -0.000000000 0.019909784 9 6 0.020669807 0.000000000 -0.022434122 10 6 -0.015325719 -0.000000000 0.011674465 11 6 0.007384080 0.000000000 -0.002314988 12 6 0.000801734 0.000000000 0.005930591 13 6 -0.004466140 -0.000000000 0.002878500 14 6 -0.007193836 -0.000000000 0.001073543 15 6 0.001537735 0.000000000 -0.009860836 16 1 -0.000278599 -0.000000000 0.000134724 17 1 -0.001181064 -0.000000000 -0.000063616 18 1 -0.000778877 -0.000000000 0.000889087 19 1 0.000081917 0.000000000 0.001200620 20 1 0.000871591 0.000000000 0.000631555 21 1 0.000695441 0.000000000 -0.000420396 22 1 -0.001206183 -0.000000000 -0.001872818 23 8 0.027063920 0.000000000 0.013930623 24 1 0.000235601 -0.000535265 -0.000378082 25 1 0.000235601 0.000535265 -0.000378082 ------------------------------------------------------------------- Cartesian Forces: Max 0.032597213 RMS 0.008099566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032582723 RMS 0.005506869 Search for a local minimum. Step number 2 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.21D-02 DEPred=-3.20D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0419D-01 Trust test= 1.00D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00278 0.00369 Eigenvalues --- 0.00369 0.01285 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01781 0.01811 0.03293 0.05205 0.05603 Eigenvalues --- 0.05677 0.05725 0.10852 0.13438 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16181 0.21716 Eigenvalues --- 0.22000 0.22000 0.22001 0.22036 0.23323 Eigenvalues --- 0.23772 0.25000 0.25000 0.25805 0.27646 Eigenvalues --- 0.28519 0.29335 0.32194 0.32727 0.34805 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35183 0.38273 0.38576 0.41721 0.41790 Eigenvalues --- 0.41790 0.44223 0.64735 0.74143 RFO step: Lambda=-5.42187241D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.37269. Iteration 1 RMS(Cart)= 0.09625453 RMS(Int)= 0.00251050 Iteration 2 RMS(Cart)= 0.00507293 RMS(Int)= 0.00002663 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00002654 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002654 ClnCor: largest displacement from symmetrization is 3.19D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88128 -0.00469 -0.01077 -0.00688 -0.01765 2.86363 R2 2.76934 -0.01177 -0.02432 -0.01592 -0.04024 2.72910 R3 2.06201 0.00067 0.00082 0.00151 0.00234 2.06435 R4 2.06201 0.00067 0.00082 0.00151 0.00234 2.06435 R5 2.06135 0.00091 0.00058 0.00278 0.00335 2.06470 R6 2.06037 0.00013 0.00021 0.00022 0.00043 2.06080 R7 2.06037 0.00013 0.00021 0.00022 0.00043 2.06080 R8 2.68049 -0.03258 -0.05743 -0.05754 -0.11497 2.56553 R9 2.83035 -0.00986 -0.02975 -0.00435 -0.03410 2.79625 R10 2.30798 -0.03021 -0.03780 -0.01248 -0.05028 2.25770 R11 2.51190 0.01022 0.01426 0.00500 0.01926 2.53116 R12 2.04297 -0.00187 -0.00627 0.00111 -0.00516 2.03780 R13 2.84485 -0.02190 -0.02435 -0.06886 -0.09320 2.75164 R14 2.05123 -0.00050 -0.00319 0.00231 -0.00089 2.05034 R15 2.65231 -0.00418 -0.01476 0.00534 -0.00942 2.64289 R16 2.65971 -0.00606 -0.01200 -0.00442 -0.01642 2.64329 R17 2.64331 -0.00813 -0.01812 -0.00320 -0.02131 2.62199 R18 2.05064 -0.00101 -0.00341 0.00064 -0.00277 2.04787 R19 2.64067 -0.00715 -0.01910 0.00109 -0.01800 2.62267 R20 2.05014 -0.00118 -0.00360 0.00022 -0.00338 2.04676 R21 2.64569 -0.00572 -0.01723 0.00320 -0.01402 2.63166 R22 2.05026 -0.00118 -0.00356 0.00016 -0.00339 2.04687 R23 2.63994 -0.00930 -0.01937 -0.00569 -0.02506 2.61489 R24 2.05029 -0.00116 -0.00354 0.00024 -0.00331 2.04699 R25 2.04484 0.00005 -0.00558 0.00764 0.00206 2.04690 A1 1.87502 -0.00217 -0.01327 0.00864 -0.00460 1.87042 A2 1.92901 0.00064 0.00685 -0.00898 -0.00221 1.92679 A3 1.92901 0.00064 0.00685 -0.00898 -0.00221 1.92679 A4 1.90988 0.00058 -0.00028 0.00725 0.00702 1.91690 A5 1.90988 0.00058 -0.00028 0.00725 0.00702 1.91690 A6 1.91062 -0.00028 -0.00000 -0.00461 -0.00476 1.90586 A7 1.90194 0.00166 -0.00324 0.02056 0.01726 1.91921 A8 1.92286 0.00111 0.00456 0.00056 0.00506 1.92792 A9 1.92286 0.00111 0.00456 0.00056 0.00506 1.92792 A10 1.90667 -0.00138 -0.00148 -0.00774 -0.00928 1.89740 A11 1.90667 -0.00138 -0.00148 -0.00774 -0.00928 1.89740 A12 1.90268 -0.00116 -0.00296 -0.00638 -0.00938 1.89330 A13 2.06131 0.01458 -0.01233 0.09654 0.08421 2.14551 A14 2.07716 0.00128 -0.00642 0.01638 0.00996 2.08712 A15 2.05986 -0.00497 -0.01287 -0.00760 -0.02048 2.03938 A16 2.14617 0.00369 0.01930 -0.00878 0.01051 2.15668 A17 2.08374 -0.00097 -0.00397 0.00028 -0.00369 2.08005 A18 2.07372 0.00172 -0.00771 0.02730 0.01960 2.09332 A19 2.12572 -0.00075 0.01168 -0.02758 -0.01591 2.10982 A20 2.18100 0.00759 0.03228 -0.00398 0.02830 2.20930 A21 2.06143 -0.00314 -0.01229 0.00058 -0.01170 2.04972 A22 2.04076 -0.00445 -0.01999 0.00340 -0.01660 2.02416 A23 2.06197 -0.00017 -0.01209 0.01693 0.00485 2.06681 A24 2.14533 0.00181 0.01898 -0.01851 0.00047 2.14581 A25 2.07588 -0.00164 -0.00690 0.00159 -0.00532 2.07056 A26 2.10611 0.00088 0.00436 -0.00096 0.00340 2.10951 A27 2.08641 -0.00083 -0.00298 -0.00134 -0.00432 2.08209 A28 2.09067 -0.00005 -0.00139 0.00230 0.00092 2.09159 A29 2.09432 -0.00031 -0.00003 -0.00166 -0.00169 2.09263 A30 2.09398 -0.00008 -0.00015 -0.00084 -0.00099 2.09299 A31 2.09489 0.00039 0.00018 0.00250 0.00268 2.09757 A32 2.09091 -0.00013 -0.00130 0.00086 -0.00043 2.09048 A33 2.09609 0.00015 0.00063 0.00028 0.00091 2.09701 A34 2.09618 -0.00002 0.00066 -0.00114 -0.00048 2.09570 A35 2.09874 0.00054 0.00162 0.00008 0.00170 2.10044 A36 2.09277 -0.00002 -0.00061 0.00170 0.00109 2.09386 A37 2.09168 -0.00052 -0.00101 -0.00178 -0.00279 2.08889 A38 2.10041 0.00065 0.00224 0.00010 0.00234 2.10275 A39 2.10525 -0.00064 0.00405 -0.01180 -0.00775 2.09750 A40 2.07752 -0.00001 -0.00629 0.01171 0.00542 2.08293 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04995 0.00001 -0.00103 0.00361 0.00258 -1.04737 D3 1.04995 -0.00001 0.00103 -0.00361 -0.00258 1.04737 D4 1.05893 0.00025 0.00437 -0.00888 -0.00445 1.05448 D5 -3.13261 0.00026 0.00335 -0.00528 -0.00187 -3.13448 D6 -1.03271 0.00024 0.00540 -0.01249 -0.00704 -1.03975 D7 -1.05893 -0.00025 -0.00437 0.00888 0.00445 -1.05448 D8 1.03271 -0.00024 -0.00540 0.01249 0.00704 1.03975 D9 3.13261 -0.00026 -0.00335 0.00528 0.00187 3.13448 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04673 -0.00018 0.00017 -0.00161 -0.00141 -1.04815 D12 1.04673 0.00018 -0.00017 0.00161 0.00141 1.04815 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D47 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D48 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.032583 0.000450 NO RMS Force 0.005507 0.000300 NO Maximum Displacement 0.337606 0.001800 NO RMS Displacement 0.095406 0.001200 NO Predicted change in Energy=-6.089583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033064 0.000000 0.009228 2 6 0 -0.255084 0.000000 1.508244 3 1 0 0.706129 0.000000 2.027697 4 1 0 -0.816139 0.884923 1.810537 5 1 0 -0.816139 -0.884923 1.810537 6 8 0 -1.335554 -0.000000 -0.614600 7 6 0 -1.508923 -0.000000 -1.961104 8 6 0 -0.325931 0.000000 -2.849967 9 6 0 -0.506363 0.000000 -4.177193 10 6 0 0.535314 0.000000 -5.194620 11 6 0 0.152036 0.000000 -6.539634 12 6 0 1.102347 0.000000 -7.550606 13 6 0 2.452814 0.000000 -7.230627 14 6 0 2.847075 0.000000 -5.894986 15 6 0 1.899704 0.000000 -4.886414 16 1 0 2.224497 0.000000 -3.853083 17 1 0 3.900261 0.000000 -5.641682 18 1 0 3.198128 0.000000 -8.016590 19 1 0 0.788351 0.000000 -8.587192 20 1 0 -0.902197 -0.000000 -6.790578 21 1 0 -1.527862 -0.000000 -4.542917 22 1 0 0.665657 0.000000 -2.426163 23 8 0 -2.635043 -0.000000 -2.360131 24 1 0 0.522748 -0.890438 -0.293336 25 1 0 0.522748 0.890438 -0.293336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515369 0.000000 3 H 2.149564 1.092594 0.000000 4 H 2.154301 1.090528 1.774132 0.000000 5 H 2.154301 1.090528 1.774132 1.769847 0.000000 6 O 1.444175 2.381991 3.339192 2.633281 2.633281 7 C 2.461782 3.688969 4.562564 3.935520 3.935520 8 C 2.874154 4.358786 4.985655 4.769034 4.769034 9 C 4.213090 5.690987 6.322246 6.060689 6.060689 10 C 5.234795 6.749305 7.224337 7.189001 7.189001 11 C 6.551477 8.058169 8.585231 8.452562 8.452562 12 C 7.644622 9.159988 9.586494 9.596597 9.596597 13 C 7.654743 9.148802 9.421649 9.654625 9.654625 14 C 6.569242 8.026905 8.206860 8.577722 8.577722 15 C 5.263354 6.747945 7.016377 7.280662 7.280662 16 H 4.473704 5.906958 6.073633 6.488848 6.488848 17 H 6.885043 8.269724 8.307940 8.863582 8.863582 18 H 8.651841 10.131493 10.348805 10.652223 10.652223 19 H 8.635575 10.149216 10.615208 10.557947 10.557947 20 H 6.855126 8.324014 8.963743 8.646946 8.646946 21 H 4.791289 6.183568 6.940006 6.454148 6.454148 22 H 2.533641 4.040708 4.454044 4.574760 4.574760 23 O 3.519113 4.541864 5.515112 4.635296 4.635296 24 H 1.092406 2.154899 2.492729 3.061177 2.493778 25 H 1.092406 2.154899 2.492729 2.493778 3.061177 6 7 8 9 10 6 O 0.000000 7 C 1.357620 0.000000 8 C 2.452795 1.479712 0.000000 9 C 3.657817 2.432319 1.339434 0.000000 10 C 4.947396 3.825510 2.497827 1.456107 0.000000 11 C 6.108924 4.870495 3.720497 2.452472 1.398559 12 C 7.351975 6.169381 4.912839 3.737361 2.423262 13 C 7.623880 6.592665 5.187640 4.252081 2.796808 14 C 6.736235 5.869425 4.397739 3.767806 2.415524 15 C 5.358665 4.491790 3.016715 2.508416 1.398768 16 H 4.812665 4.185453 2.740607 2.750026 2.157096 17 H 7.258465 6.542624 5.065015 4.643605 3.394515 18 H 8.680077 7.669761 6.254038 5.335188 3.879961 19 H 8.250649 7.013024 5.844432 4.596127 3.401996 20 H 6.191163 4.867436 3.982524 2.643193 2.147911 21 H 3.933022 2.581883 2.076227 1.084995 2.163656 22 H 2.699371 2.223753 1.078358 2.107068 2.771524 23 O 2.176132 1.194725 2.360495 2.798748 4.252703 24 H 2.085516 2.775251 2.837164 4.115373 4.981528 25 H 2.085516 2.775251 2.837164 4.115373 4.981528 11 12 13 14 15 11 C 0.000000 12 C 1.387500 0.000000 13 C 2.402301 1.387857 0.000000 14 C 2.771067 2.405235 1.392616 0.000000 15 C 2.405719 2.780952 2.408582 1.383738 0.000000 16 H 3.393030 3.864052 3.385252 2.134706 1.083173 17 H 3.854285 3.387080 2.149383 1.083219 2.138378 18 H 3.385274 2.146960 1.083158 2.150452 3.388792 19 H 2.144153 1.083099 2.147255 3.389147 3.864048 20 H 1.083688 2.143791 3.383747 3.854754 3.387697 21 H 2.609393 3.995521 4.803078 4.579101 3.444734 22 H 4.145414 5.143016 5.126091 4.097721 2.752400 23 O 5.023550 6.396023 7.043296 6.522945 5.190956 24 H 6.320329 7.334629 7.255622 6.129752 4.877013 25 H 6.320329 7.334629 7.255622 6.129752 4.877013 16 17 18 19 20 16 H 0.000000 17 H 2.450973 0.000000 18 H 4.275833 2.476525 0.000000 19 H 4.947151 4.284858 2.476411 0.000000 20 H 4.290116 4.937972 4.279693 2.466937 0.000000 21 H 3.815242 5.538213 5.865269 4.660579 2.333117 22 H 2.113311 4.560946 6.137287 6.162251 4.637487 23 O 5.083703 7.312918 8.125356 7.106048 4.757269 24 H 4.044828 6.387901 8.221873 8.345746 6.710999 25 H 4.044828 6.387901 8.221873 8.345746 6.710999 21 22 23 24 25 21 H 0.000000 22 H 3.048307 0.000000 23 O 2.447531 3.301360 0.000000 24 H 4.801752 2.315654 3.877649 0.000000 25 H 4.801752 2.315654 3.877649 1.780875 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972772 -2.885371 -0.000000 2 6 0 -2.709084 -4.209828 -0.000000 3 1 0 -3.787900 -4.036863 -0.000000 4 1 0 -2.447954 -4.791184 -0.884923 5 1 0 -2.447954 -4.791184 0.884923 6 8 0 -0.559654 -3.183265 -0.000000 7 6 0 0.397523 -2.220486 -0.000000 8 6 0 -0.000000 -0.795171 -0.000000 9 6 0 0.951046 0.148013 0.000000 10 6 0 0.743900 1.589311 0.000000 11 6 0 1.866711 2.423134 0.000000 12 6 0 1.728124 3.803696 0.000000 13 6 0 0.461897 4.371865 0.000000 14 6 0 -0.663922 3.552164 0.000000 15 6 0 -0.526207 2.175296 0.000000 16 1 0 -1.412893 1.553161 0.000000 17 1 0 -1.653702 3.992275 0.000000 18 1 0 0.348990 5.449122 0.000000 19 1 0 2.608224 4.434987 0.000000 20 1 0 2.855885 1.980513 0.000000 21 1 0 1.984117 -0.183616 -0.000000 22 1 0 -1.044693 -0.527828 -0.000000 23 8 0 1.533871 -2.589377 -0.000000 24 1 0 -2.229577 -2.306992 0.890438 25 1 0 -2.229577 -2.306992 -0.890438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045375 0.3143420 0.2726619 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 708.6858906960 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.52D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 8.67D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/672879/Gau-22311.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999231 0.000000 -0.000000 -0.039201 Ang= -4.49 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") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.011788818 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002202950 -0.000000000 0.000231958 2 6 -0.000267443 -0.000000000 -0.000817502 3 1 -0.000162130 -0.000000000 -0.000030459 4 1 -0.000069466 0.000120202 0.000474243 5 1 -0.000069466 -0.000120202 0.000474243 6 8 0.007279260 0.000000000 0.005065534 7 6 0.011770146 0.000000000 0.006947486 8 6 -0.001623853 -0.000000000 0.001352778 9 6 0.001217872 0.000000000 0.000638505 10 6 -0.002762584 -0.000000000 0.000769453 11 6 -0.000093826 -0.000000000 -0.001967398 12 6 -0.000790725 -0.000000000 -0.001558727 13 6 0.001494120 0.000000000 -0.001476672 14 6 0.002051194 0.000000000 0.000887313 15 6 0.003053723 0.000000000 -0.000254320 16 1 0.000186867 0.000000000 -0.000592529 17 1 0.000328102 0.000000000 -0.000163583 18 1 0.000206887 0.000000000 -0.000085180 19 1 -0.000029019 -0.000000000 -0.000206126 20 1 -0.000304713 -0.000000000 0.000270097 21 1 -0.000881621 -0.000000000 0.001221735 22 1 0.000883400 0.000000000 0.001484848 23 8 -0.019930753 -0.000000000 -0.010397592 24 1 0.000358489 -0.000267748 -0.001134053 25 1 0.000358489 0.000267748 -0.001134053 ------------------------------------------------------------------- Cartesian Forces: Max 0.019930753 RMS 0.003319195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022258783 RMS 0.002673095 Search for a local minimum. Step number 3 out of a maximum of 125 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= -4.45D-03 DEPred=-6.09D-03 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 8.4853D-01 6.0496D-01 Trust test= 7.31D-01 RLast= 2.02D-01 DXMaxT set to 6.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00277 0.00369 Eigenvalues --- 0.00369 0.01282 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01779 0.01784 0.03293 0.05226 0.05547 Eigenvalues --- 0.05589 0.05711 0.10791 0.13418 0.15839 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.16207 0.20313 Eigenvalues --- 0.22000 0.22000 0.22002 0.22104 0.23207 Eigenvalues --- 0.24159 0.25000 0.25384 0.27379 0.28500 Eigenvalues --- 0.29242 0.30365 0.31704 0.33050 0.34803 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34911 Eigenvalues --- 0.35104 0.38232 0.38620 0.41714 0.41790 Eigenvalues --- 0.41858 0.44902 0.64231 0.89054 RFO step: Lambda=-1.01338342D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.17637. Iteration 1 RMS(Cart)= 0.02513545 RMS(Int)= 0.00015150 Iteration 2 RMS(Cart)= 0.00032284 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000540 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86363 0.00018 0.00311 -0.00395 -0.00084 2.86280 R2 2.72910 -0.00269 0.00710 -0.01681 -0.00971 2.71938 R3 2.06435 0.00071 -0.00041 0.00224 0.00183 2.06618 R4 2.06435 0.00071 -0.00041 0.00224 0.00183 2.06618 R5 2.06470 -0.00016 -0.00059 0.00038 -0.00021 2.06449 R6 2.06080 0.00026 -0.00008 0.00073 0.00066 2.06146 R7 2.06080 0.00026 -0.00008 0.00073 0.00066 2.06146 R8 2.56553 0.00377 0.02028 -0.01822 0.00206 2.56759 R9 2.79625 0.00215 0.00602 -0.00289 0.00312 2.79937 R10 2.25770 0.02226 0.00887 0.01346 0.02233 2.28003 R11 2.53116 0.00200 -0.00340 0.00693 0.00354 2.53470 R12 2.03780 0.00140 0.00091 0.00192 0.00283 2.04063 R13 2.75164 0.00545 0.01644 -0.00613 0.01031 2.76196 R14 2.05034 0.00042 0.00016 0.00066 0.00082 2.05116 R15 2.64289 0.00310 0.00166 0.00367 0.00533 2.64823 R16 2.64329 0.00486 0.00290 0.00579 0.00869 2.65198 R17 2.62199 0.00204 0.00376 -0.00124 0.00252 2.62451 R18 2.04787 0.00023 0.00049 -0.00019 0.00029 2.04817 R19 2.62267 0.00191 0.00318 -0.00092 0.00226 2.62492 R20 2.04676 0.00021 0.00060 -0.00040 0.00019 2.04695 R21 2.63166 0.00160 0.00247 -0.00056 0.00191 2.63358 R22 2.04687 0.00020 0.00060 -0.00041 0.00019 2.04706 R23 2.61489 0.00209 0.00442 -0.00190 0.00252 2.61740 R24 2.04699 0.00028 0.00058 -0.00021 0.00038 2.04736 R25 2.04690 -0.00051 -0.00036 -0.00100 -0.00137 2.04553 A1 1.87042 0.00022 0.00081 -0.00084 -0.00002 1.87040 A2 1.92679 0.00076 0.00039 0.00613 0.00651 1.93330 A3 1.92679 0.00076 0.00039 0.00613 0.00651 1.93330 A4 1.91690 -0.00056 -0.00124 -0.00303 -0.00428 1.91263 A5 1.91690 -0.00056 -0.00124 -0.00303 -0.00428 1.91263 A6 1.90586 -0.00063 0.00084 -0.00529 -0.00449 1.90137 A7 1.91921 -0.00015 -0.00305 0.00245 -0.00058 1.91863 A8 1.92792 0.00051 -0.00089 0.00454 0.00364 1.93157 A9 1.92792 0.00051 -0.00089 0.00454 0.00364 1.93157 A10 1.89740 -0.00025 0.00164 -0.00413 -0.00248 1.89491 A11 1.89740 -0.00025 0.00164 -0.00413 -0.00248 1.89491 A12 1.89330 -0.00040 0.00165 -0.00360 -0.00196 1.89134 A13 2.14551 -0.00358 -0.01485 0.00628 -0.00858 2.13694 A14 2.08712 -0.00820 -0.00176 -0.02528 -0.02704 2.06009 A15 2.03938 0.00765 0.00361 0.01991 0.02353 2.06291 A16 2.15668 0.00055 -0.00185 0.00536 0.00351 2.16019 A17 2.08005 0.00139 0.00065 0.00409 0.00474 2.08479 A18 2.09332 -0.00173 -0.00346 -0.00413 -0.00758 2.08573 A19 2.10982 0.00034 0.00281 0.00004 0.00284 2.11266 A20 2.20930 0.00503 -0.00499 0.02756 0.02257 2.23187 A21 2.04972 -0.00400 0.00206 -0.02048 -0.01841 2.03131 A22 2.02416 -0.00103 0.00293 -0.00708 -0.00415 2.02001 A23 2.06681 -0.00057 -0.00085 -0.00165 -0.00250 2.06431 A24 2.14581 0.00328 -0.00008 0.01203 0.01194 2.15774 A25 2.07056 -0.00271 0.00094 -0.01038 -0.00943 2.06113 A26 2.10951 0.00125 -0.00060 0.00562 0.00503 2.11454 A27 2.08209 -0.00096 0.00076 -0.00527 -0.00451 2.07758 A28 2.09159 -0.00028 -0.00016 -0.00036 -0.00052 2.09107 A29 2.09263 0.00041 0.00030 0.00058 0.00088 2.09350 A30 2.09299 -0.00017 0.00018 -0.00057 -0.00040 2.09259 A31 2.09757 -0.00024 -0.00047 -0.00000 -0.00048 2.09710 A32 2.09048 -0.00025 0.00008 -0.00175 -0.00168 2.08880 A33 2.09701 0.00022 -0.00016 0.00152 0.00136 2.09837 A34 2.09570 0.00003 0.00008 0.00023 0.00032 2.09602 A35 2.10044 0.00002 -0.00030 0.00029 -0.00001 2.10043 A36 2.09386 -0.00025 -0.00019 -0.00091 -0.00110 2.09276 A37 2.08889 0.00023 0.00049 0.00062 0.00112 2.09000 A38 2.10275 0.00128 -0.00041 0.00563 0.00522 2.10797 A39 2.09750 -0.00028 0.00137 -0.00200 -0.00063 2.09687 A40 2.08293 -0.00101 -0.00096 -0.00363 -0.00459 2.07834 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04737 -0.00008 -0.00046 -0.00068 -0.00115 -1.04851 D3 1.04737 0.00008 0.00046 0.00068 0.00115 1.04851 D4 1.05448 0.00011 0.00079 0.00070 0.00149 1.05597 D5 -3.13448 0.00003 0.00033 0.00002 0.00034 -3.13414 D6 -1.03975 0.00019 0.00124 0.00138 0.00264 -1.03711 D7 -1.05448 -0.00011 -0.00079 -0.00070 -0.00149 -1.05597 D8 1.03975 -0.00019 -0.00124 -0.00138 -0.00264 1.03711 D9 3.13448 -0.00003 -0.00033 -0.00002 -0.00034 3.13414 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04815 0.00073 0.00025 0.00516 0.00540 -1.04275 D12 1.04815 -0.00073 -0.00025 -0.00516 -0.00540 1.04275 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D33 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D47 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D48 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022259 0.000450 NO RMS Force 0.002673 0.000300 NO Maximum Displacement 0.098070 0.001800 NO RMS Displacement 0.025257 0.001200 NO Predicted change in Energy=-7.368124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048360 0.000000 -0.010344 2 6 0 -0.242676 0.000000 1.492069 3 1 0 0.728135 0.000000 1.993114 4 1 0 -0.797024 0.884580 1.808654 5 1 0 -0.797024 -0.884580 1.808654 6 8 0 -1.357456 -0.000000 -0.607912 7 6 0 -1.544249 -0.000000 -1.953719 8 6 0 -0.344832 0.000000 -2.823107 9 6 0 -0.496352 0.000000 -4.155827 10 6 0 0.548561 0.000000 -5.177750 11 6 0 0.160255 0.000000 -6.524259 12 6 0 1.103165 0.000000 -7.543953 13 6 0 2.457638 0.000000 -7.235958 14 6 0 2.862041 0.000000 -5.902294 15 6 0 1.921221 0.000000 -4.885791 16 1 0 2.258124 0.000000 -3.857107 17 1 0 3.917531 0.000000 -5.657889 18 1 0 3.196947 0.000000 -8.027710 19 1 0 0.780253 0.000000 -8.577903 20 1 0 -0.896022 -0.000000 -6.767149 21 1 0 -1.516972 -0.000000 -4.525272 22 1 0 0.637324 0.000000 -2.374267 23 8 0 -2.675893 -0.000000 -2.372190 24 1 0 0.500587 -0.889804 -0.330304 25 1 0 0.500587 0.889804 -0.330304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514926 0.000000 3 H 2.148671 1.092484 0.000000 4 H 2.156787 1.090875 1.772743 0.000000 5 H 2.156787 1.090875 1.772743 1.769160 0.000000 6 O 1.439035 2.377531 3.333921 2.633696 2.633696 7 C 2.452426 3.683415 4.554253 3.936531 3.936531 8 C 2.828344 4.316384 4.934292 4.737105 4.737105 9 C 4.169620 5.653589 6.269676 6.037211 6.037211 10 C 5.201769 6.716586 7.173112 7.169582 7.169582 11 C 6.517255 8.026447 8.536283 8.434234 8.434234 12 C 7.621107 9.135697 9.544437 9.584594 9.584594 13 C 7.647845 9.136199 9.389725 9.652994 9.652994 14 C 6.571569 8.019717 8.178693 8.580790 8.580790 15 C 5.258254 6.734949 6.981603 7.279212 7.279212 16 H 4.485249 5.904886 6.046978 6.497480 6.497480 17 H 6.900947 8.272196 8.289155 8.874614 8.874614 18 H 8.649288 10.122114 10.320462 10.653090 10.653090 19 H 8.607536 10.121794 10.571145 10.542810 10.542810 20 H 6.809769 8.285019 8.909551 8.621872 8.621872 21 H 4.747778 6.150790 6.894190 6.435792 6.435792 22 H 2.461360 3.965217 4.368324 4.509618 4.509618 23 O 3.533022 4.566513 5.535638 4.668199 4.668199 24 H 1.093375 2.159915 2.498359 3.067144 2.501791 25 H 1.093375 2.159915 2.498359 2.501791 3.067144 6 7 8 9 10 6 O 0.000000 7 C 1.358708 0.000000 8 C 2.435671 1.481363 0.000000 9 C 3.650917 2.438723 1.341306 0.000000 10 C 4.951395 3.843726 2.518431 1.461564 0.000000 11 C 6.107913 4.878030 3.735457 2.457764 1.401381 12 C 7.359573 6.185428 4.937923 3.746712 2.430330 13 C 7.647610 6.627002 5.227532 4.267700 2.807276 14 C 6.770128 5.916641 4.445833 3.785361 2.424285 15 C 5.389803 4.539442 3.064256 2.525373 1.403366 16 H 4.861037 4.252168 2.800810 2.770627 2.160255 17 H 7.302586 6.599388 5.118958 4.662463 3.403013 18 H 8.706089 7.705343 6.295402 5.350882 3.890530 19 H 8.251700 7.020195 5.863744 4.602660 3.408038 20 H 6.176498 4.856883 3.982371 2.641731 2.147792 21 H 3.920606 2.571698 2.066707 1.085428 2.166138 22 H 2.664424 2.221739 1.079856 2.111677 2.804888 23 O 2.202487 1.206539 2.374273 2.816338 4.274140 24 H 2.078735 2.758366 2.778588 4.052192 4.928669 25 H 2.078735 2.758366 2.778588 4.052192 4.928669 11 12 13 14 15 11 C 0.000000 12 C 1.388832 0.000000 13 C 2.405096 1.389050 0.000000 14 C 2.772452 2.405969 1.393628 0.000000 15 C 2.405323 2.781194 2.410607 1.385071 0.000000 16 H 3.393340 3.863517 3.384736 2.132489 1.082448 17 H 3.855868 3.387904 2.149788 1.083417 2.140418 18 H 3.388490 2.148941 1.083258 2.151640 3.391037 19 H 2.145193 1.083201 2.148124 3.390092 3.864389 20 H 1.083843 2.144801 3.386269 3.856295 3.387679 21 H 2.609414 3.997193 4.810961 4.590419 3.457043 22 H 4.177323 5.190632 5.191299 4.170892 2.820664 23 O 5.028262 6.405342 7.071731 6.567370 5.239433 24 H 6.266790 7.293256 7.232555 6.116804 4.854113 25 H 6.266790 7.293256 7.232555 6.116804 4.854113 16 17 18 19 20 16 H 0.000000 17 H 2.448765 0.000000 18 H 4.274964 2.476952 0.000000 19 H 4.946718 4.285906 2.478532 0.000000 20 H 4.291501 4.939712 4.282687 2.467534 0.000000 21 H 3.833770 5.551274 5.872657 4.658440 2.326284 22 H 2.196772 4.641329 6.205891 6.205283 4.652803 23 O 5.152621 7.366754 8.153230 7.103226 4.741689 24 H 4.039681 6.391434 8.204399 8.300172 6.646446 25 H 4.039681 6.391434 8.204399 8.300172 6.646446 21 22 23 24 25 21 H 0.000000 22 H 3.044309 0.000000 23 O 2.445171 3.313218 0.000000 24 H 4.739203 2.233435 3.879571 0.000000 25 H 4.739203 2.233435 3.879571 1.779608 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939650 -2.882494 0.000000 2 6 0 -2.695082 -4.195629 0.000000 3 1 0 -3.771028 -4.006257 0.000000 4 1 0 -2.445764 -4.783309 -0.884580 5 1 0 -2.445764 -4.783309 0.884580 6 8 0 -0.536073 -3.199973 0.000000 7 6 0 0.427739 -2.242292 0.000000 8 6 0 -0.000000 -0.824026 0.000000 9 6 0 0.927819 0.144608 0.000000 10 6 0 0.715409 1.590655 -0.000000 11 6 0 1.839986 2.426834 -0.000000 12 6 0 1.707387 3.809321 -0.000000 13 6 0 0.443105 4.384692 -0.000000 14 6 0 -0.686499 3.568484 -0.000000 15 6 0 -0.553630 2.189802 -0.000000 16 1 0 -1.444792 1.575372 -0.000000 17 1 0 -1.674368 4.013352 -0.000000 18 1 0 0.334437 5.462486 -0.000000 19 1 0 2.590607 4.436416 -0.000000 20 1 0 2.827564 1.980285 -0.000000 21 1 0 1.963683 -0.179646 0.000000 22 1 0 -1.053351 -0.586243 0.000000 23 8 0 1.581638 -2.594786 0.000000 24 1 0 -2.182626 -2.295400 0.889804 25 1 0 -2.182626 -2.295400 -0.889804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9774229 0.3144335 0.2722219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 707.6477640379 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.60D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 8.46D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/672879/Gau-22311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002698 Ang= -0.31 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") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.012434363 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0041 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 -0.000417409 -0.000000000 0.000874317 2 6 0.000271516 0.000000000 -0.000001474 3 1 -0.000010046 -0.000000000 -0.000006310 4 1 0.000007222 0.000058075 -0.000007307 5 1 0.000007222 -0.000058075 -0.000007307 6 8 -0.000955697 -0.000000000 0.000705714 7 6 0.001259237 0.000000000 0.000143365 8 6 -0.000109341 -0.000000000 -0.002289389 9 6 0.001176761 0.000000000 -0.000000170 10 6 -0.000718317 -0.000000000 0.000633076 11 6 -0.000265461 -0.000000000 -0.000513594 12 6 -0.000454052 -0.000000000 -0.000313488 13 6 0.000468559 0.000000000 -0.000490435 14 6 0.000504092 0.000000000 0.000349382 15 6 0.000163316 0.000000000 0.000304073 16 1 -0.000068519 -0.000000000 0.000456300 17 1 0.000062666 0.000000000 0.000061143 18 1 0.000072434 0.000000000 -0.000062889 19 1 -0.000107676 -0.000000000 -0.000066440 20 1 -0.000178202 -0.000000000 -0.000018265 21 1 -0.000590039 -0.000000000 0.000126328 22 1 0.000126862 0.000000000 -0.000146299 23 8 -0.000865093 -0.000000000 -0.000189951 24 1 0.000309982 0.000046761 0.000229809 25 1 0.000309982 -0.000046761 0.000229809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289389 RMS 0.000446499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003041443 RMS 0.000544843 Search for a local minimum. Step number 4 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.46D-04 DEPred=-7.37D-04 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 6.16D-02 DXNew= 1.0174D+00 1.8490D-01 Trust test= 8.76D-01 RLast= 6.16D-02 DXMaxT set to 6.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00278 0.00369 Eigenvalues --- 0.00369 0.01278 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01773 0.01789 0.03293 0.05205 0.05507 Eigenvalues --- 0.05580 0.05647 0.10892 0.13427 0.15528 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16021 0.16184 0.19369 Eigenvalues --- 0.21993 0.22000 0.22000 0.22091 0.23233 Eigenvalues --- 0.24414 0.25010 0.25619 0.27883 0.28502 Eigenvalues --- 0.29212 0.31046 0.32777 0.34565 0.34789 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34992 Eigenvalues --- 0.37467 0.38227 0.40052 0.41673 0.41789 Eigenvalues --- 0.42082 0.46005 0.64581 0.85515 RFO step: Lambda=-7.26105969D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.09946. Iteration 1 RMS(Cart)= 0.01503280 RMS(Int)= 0.00003344 Iteration 2 RMS(Cart)= 0.00007249 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000035 ClnCor: largest displacement from symmetrization is 3.67D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86280 -0.00006 0.00008 -0.00039 -0.00030 2.86249 R2 2.71938 0.00098 0.00097 0.00108 0.00205 2.72143 R3 2.06618 0.00005 -0.00018 0.00036 0.00018 2.06635 R4 2.06618 0.00005 -0.00018 0.00036 0.00018 2.06635 R5 2.06449 -0.00001 0.00002 -0.00011 -0.00009 2.06441 R6 2.06146 0.00004 -0.00007 0.00019 0.00013 2.06158 R7 2.06146 0.00004 -0.00007 0.00019 0.00013 2.06158 R8 2.56759 0.00193 -0.00020 0.00541 0.00521 2.57279 R9 2.79937 0.00122 -0.00031 0.00350 0.00319 2.80256 R10 2.28003 0.00088 -0.00222 0.00365 0.00143 2.28145 R11 2.53470 -0.00047 -0.00035 0.00002 -0.00033 2.53437 R12 2.04063 0.00005 -0.00028 0.00036 0.00008 2.04071 R13 2.76196 -0.00061 -0.00103 0.00058 -0.00044 2.76151 R14 2.05116 0.00051 -0.00008 0.00125 0.00117 2.05233 R15 2.64823 0.00070 -0.00053 0.00172 0.00119 2.64941 R16 2.65198 0.00042 -0.00086 0.00188 0.00102 2.65299 R17 2.62451 0.00031 -0.00025 0.00067 0.00042 2.62493 R18 2.04817 0.00018 -0.00003 0.00039 0.00036 2.04853 R19 2.62492 0.00088 -0.00022 0.00172 0.00149 2.62642 R20 2.04695 0.00010 -0.00002 0.00018 0.00016 2.04711 R21 2.63358 0.00084 -0.00019 0.00157 0.00138 2.63496 R22 2.04706 0.00010 -0.00002 0.00018 0.00016 2.04722 R23 2.61740 0.00044 -0.00025 0.00098 0.00073 2.61813 R24 2.04736 0.00007 -0.00004 0.00015 0.00011 2.04748 R25 2.04553 0.00041 0.00014 0.00053 0.00067 2.04620 A1 1.87040 0.00017 0.00000 0.00060 0.00061 1.87101 A2 1.93330 -0.00026 -0.00065 -0.00076 -0.00141 1.93189 A3 1.93330 -0.00026 -0.00065 -0.00076 -0.00141 1.93189 A4 1.91263 0.00018 0.00043 0.00141 0.00184 1.91447 A5 1.91263 0.00018 0.00043 0.00141 0.00184 1.91447 A6 1.90137 0.00000 0.00045 -0.00181 -0.00136 1.90001 A7 1.91863 0.00000 0.00006 -0.00081 -0.00075 1.91787 A8 1.93157 -0.00003 -0.00036 0.00055 0.00019 1.93176 A9 1.93157 -0.00003 -0.00036 0.00055 0.00019 1.93176 A10 1.89491 0.00000 0.00025 -0.00029 -0.00004 1.89487 A11 1.89491 0.00000 0.00025 -0.00029 -0.00004 1.89487 A12 1.89134 0.00004 0.00019 0.00027 0.00046 1.89180 A13 2.13694 0.00278 0.00085 0.00580 0.00665 2.14358 A14 2.06009 0.00304 0.00269 0.00621 0.00890 2.06898 A15 2.06291 -0.00166 -0.00234 -0.00264 -0.00498 2.05793 A16 2.16019 -0.00138 -0.00035 -0.00357 -0.00392 2.15627 A17 2.08479 0.00007 -0.00047 0.00080 0.00033 2.08512 A18 2.08573 0.00016 0.00075 -0.00108 -0.00033 2.08540 A19 2.11266 -0.00022 -0.00028 0.00029 0.00000 2.11266 A20 2.23187 -0.00039 -0.00224 0.00249 0.00025 2.23211 A21 2.03131 -0.00013 0.00183 -0.00382 -0.00199 2.02932 A22 2.02001 0.00053 0.00041 0.00133 0.00174 2.02175 A23 2.06431 0.00051 0.00025 0.00074 0.00099 2.06530 A24 2.15774 -0.00075 -0.00119 -0.00000 -0.00119 2.15656 A25 2.06113 0.00024 0.00094 -0.00074 0.00019 2.06133 A26 2.11454 -0.00012 -0.00050 0.00032 -0.00018 2.11436 A27 2.07758 0.00004 0.00045 -0.00053 -0.00008 2.07749 A28 2.09107 0.00009 0.00005 0.00021 0.00026 2.09133 A29 2.09350 -0.00000 -0.00009 0.00021 0.00012 2.09362 A30 2.09259 -0.00008 0.00004 -0.00052 -0.00048 2.09211 A31 2.09710 0.00009 0.00005 0.00031 0.00036 2.09745 A32 2.08880 0.00001 0.00017 -0.00017 -0.00000 2.08880 A33 2.09837 0.00001 -0.00014 0.00019 0.00006 2.09842 A34 2.09602 -0.00001 -0.00003 -0.00002 -0.00005 2.09597 A35 2.10043 -0.00009 0.00000 -0.00024 -0.00024 2.10019 A36 2.09276 0.00009 0.00011 0.00018 0.00029 2.09305 A37 2.09000 -0.00000 -0.00011 0.00006 -0.00005 2.08995 A38 2.10797 -0.00003 -0.00052 0.00063 0.00011 2.10808 A39 2.09687 -0.00020 0.00006 -0.00073 -0.00066 2.09620 A40 2.07834 0.00023 0.00046 0.00010 0.00055 2.07890 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04851 -0.00001 0.00011 -0.00053 -0.00041 -1.04893 D3 1.04851 0.00001 -0.00011 0.00053 0.00041 1.04893 D4 1.05597 -0.00017 -0.00015 -0.00165 -0.00180 1.05418 D5 -3.13414 -0.00018 -0.00003 -0.00218 -0.00221 -3.13635 D6 -1.03711 -0.00016 -0.00026 -0.00112 -0.00138 -1.03849 D7 -1.05597 0.00017 0.00015 0.00165 0.00180 -1.05418 D8 1.03711 0.00016 0.00026 0.00112 0.00138 1.03849 D9 3.13414 0.00018 0.00003 0.00218 0.00221 3.13635 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04275 -0.00011 -0.00054 0.00024 -0.00029 -1.04304 D12 1.04275 0.00011 0.00054 -0.00024 0.00029 1.04304 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 D47 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D48 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003041 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.051758 0.001800 NO RMS Displacement 0.015073 0.001200 NO Predicted change in Energy=-4.417382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047924 0.000000 0.009230 2 6 0 -0.259004 0.000000 1.509217 3 1 0 0.706490 0.000000 2.020336 4 1 0 -0.816519 0.884781 1.819850 5 1 0 -0.816519 -0.884781 1.819850 6 8 0 -1.350867 -0.000000 -0.604189 7 6 0 -1.531107 -0.000000 -1.953669 8 6 0 -0.333605 0.000000 -2.828554 9 6 0 -0.489680 0.000000 -4.160572 10 6 0 0.551295 0.000000 -5.186172 11 6 0 0.159193 0.000000 -6.532235 12 6 0 1.099692 0.000000 -7.554456 13 6 0 2.455742 0.000000 -7.249851 14 6 0 2.863859 0.000000 -5.916555 15 6 0 1.925205 0.000000 -4.897528 16 1 0 2.264102 0.000000 -3.869127 17 1 0 3.919976 0.000000 -5.674601 18 1 0 3.193068 0.000000 -8.043565 19 1 0 0.773667 0.000000 -8.587517 20 1 0 -0.897938 -0.000000 -6.772237 21 1 0 -1.512871 -0.000000 -4.524684 22 1 0 0.650122 0.000000 -2.383070 23 8 0 -2.663390 -0.000000 -2.372586 24 1 0 0.506261 -0.889447 -0.302915 25 1 0 0.506261 0.889447 -0.302915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514766 0.000000 3 H 2.147950 1.092438 0.000000 4 H 2.156831 1.090942 1.772735 0.000000 5 H 2.156831 1.090942 1.772735 1.769563 0.000000 6 O 1.440120 2.378792 3.334794 2.635210 2.635210 7 C 2.460245 3.689149 4.560653 3.941182 3.941182 8 C 2.852128 4.338412 4.959187 4.756438 4.756438 9 C 4.193137 5.674480 6.295590 6.054346 6.054346 10 C 5.229844 6.744244 7.208180 7.192920 7.192920 11 C 6.544743 8.052319 8.570065 8.455305 8.455305 12 C 7.650253 9.164945 9.582863 9.608971 9.608971 13 C 7.678711 9.170121 9.433783 9.682458 9.682458 14 C 6.602530 8.055704 8.224870 8.612780 8.612780 15 C 5.288622 6.768837 7.024395 7.309108 7.309108 16 H 4.515210 5.940762 6.091957 6.529742 6.529742 17 H 6.931822 8.310903 8.338978 8.909771 8.909771 18 H 8.680526 10.157383 10.366541 10.683940 10.683940 19 H 8.635917 10.149406 10.608066 10.565264 10.565264 20 H 6.834532 8.306065 8.937759 8.637906 8.637906 21 H 4.764709 6.162803 6.911068 6.443668 6.443668 22 H 2.492061 3.997050 4.403767 4.538547 4.538547 23 O 3.537472 4.566121 5.536592 4.665864 4.665864 24 H 1.093468 2.158835 2.495738 3.066556 2.501180 25 H 1.093468 2.158835 2.495738 2.501180 3.066556 6 7 8 9 10 6 O 0.000000 7 C 1.361463 0.000000 8 C 2.445940 1.483049 0.000000 9 C 3.659167 2.440285 1.341131 0.000000 10 C 4.961128 3.845189 2.518216 1.461330 0.000000 11 C 6.117353 4.880613 3.736322 2.458825 1.402009 12 C 7.369630 6.187885 4.938471 3.747606 2.430948 13 C 7.658661 6.629065 5.227650 4.268390 2.808146 14 C 6.781235 5.917786 4.445169 3.785459 2.425162 15 C 5.400501 4.540088 3.063149 2.524832 1.403904 16 H 4.871122 4.251187 2.798371 2.769162 2.160629 17 H 7.313744 6.599973 5.117903 4.662333 3.403906 18 H 8.717319 7.707442 6.295535 5.351660 3.891485 19 H 8.261184 7.022814 5.864444 4.603681 3.408606 20 H 6.184655 4.859990 3.983856 2.643382 2.148459 21 H 3.923840 2.571080 2.065799 1.086047 2.167568 22 H 2.677382 2.223093 1.079896 2.111555 2.804844 23 O 2.202258 1.207293 2.373985 2.814589 4.272057 24 H 2.081059 2.768930 2.806304 4.082222 4.963804 25 H 2.081059 2.768930 2.806304 4.082222 4.963804 11 12 13 14 15 11 C 0.000000 12 C 1.389055 0.000000 13 C 2.406056 1.389840 0.000000 14 C 2.773856 2.407282 1.394359 0.000000 15 C 2.406463 2.782218 2.411408 1.385455 0.000000 16 H 3.394523 3.864906 3.386151 2.133464 1.082802 17 H 3.857333 3.389374 2.150672 1.083478 2.140783 18 H 3.389471 2.149756 1.083343 2.152336 3.391905 19 H 2.145171 1.083285 2.149123 3.391599 3.865495 20 H 1.084033 2.145319 3.387519 3.857890 3.388904 21 H 2.612673 4.000626 4.814190 4.592720 3.458234 22 H 4.178108 5.190891 5.190936 4.169670 2.819280 23 O 5.026894 6.404106 7.070589 6.565836 5.237418 24 H 6.302063 7.329947 7.269904 6.153238 4.890296 25 H 6.302063 7.329947 7.269904 6.153238 4.890296 16 17 18 19 20 16 H 0.000000 17 H 2.449827 0.000000 18 H 4.276553 2.477980 0.000000 19 H 4.948191 4.287696 2.479796 0.000000 20 H 4.292616 4.941366 4.283994 2.467692 0.000000 21 H 3.833443 5.553210 5.876086 4.662067 2.330158 22 H 2.193924 4.639625 6.205463 6.205677 4.654168 23 O 5.149740 7.365053 8.152184 7.102023 4.740649 24 H 4.074186 6.426475 8.241826 8.336501 6.679448 25 H 4.074186 6.426475 8.241826 8.336501 6.679448 21 22 23 24 25 21 H 0.000000 22 H 3.043855 0.000000 23 O 2.440332 3.313528 0.000000 24 H 4.763543 2.266905 3.888617 0.000000 25 H 4.763543 2.266905 3.888617 1.778895 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.933617 -2.912435 0.000000 2 6 0 -2.666264 -4.238234 0.000000 3 1 0 -3.745134 -4.066599 0.000000 4 1 0 -2.407299 -4.821547 -0.884781 5 1 0 -2.407299 -4.821547 0.884781 6 8 0 -0.523545 -3.205080 -0.000000 7 6 0 0.431446 -2.234733 -0.000000 8 6 0 0.000000 -0.815828 -0.000000 9 6 0 0.925183 0.155082 -0.000000 10 6 0 0.709418 1.600396 0.000000 11 6 0 1.831699 2.440701 -0.000000 12 6 0 1.694215 3.822935 0.000000 13 6 0 0.427265 4.394331 0.000000 14 6 0 -0.700146 3.573855 0.000000 15 6 0 -0.562217 2.195283 0.000000 16 1 0 -1.451084 1.576918 0.000000 17 1 0 -1.689707 4.015095 0.000000 18 1 0 0.314866 5.471827 0.000000 19 1 0 2.575593 4.452760 0.000000 20 1 0 2.820899 1.997290 -0.000000 21 1 0 1.961833 -0.168730 -0.000000 22 1 0 -1.054004 -0.580773 0.000000 23 8 0 1.588228 -2.580294 -0.000000 24 1 0 -2.189011 -2.329915 0.889447 25 1 0 -2.189011 -2.329915 -0.889447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9886239 0.3126328 0.2710802 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 706.8841401145 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.61D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 8.46D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/672879/Gau-22311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002736 Ang= -0.31 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") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.012466089 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0041 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 -0.000304429 -0.000000000 -0.000215072 2 6 0.000055901 0.000000000 0.000030063 3 1 0.000019013 0.000000000 0.000024830 4 1 0.000005544 0.000001334 -0.000008574 5 1 0.000005544 -0.000001334 -0.000008574 6 8 -0.000061556 -0.000000000 -0.000902452 7 6 -0.000113942 -0.000000000 0.000573495 8 6 -0.000263556 -0.000000000 -0.000167493 9 6 0.000375111 0.000000000 -0.000082087 10 6 -0.000287767 -0.000000000 0.000321167 11 6 -0.000063610 -0.000000000 -0.000125219 12 6 -0.000043479 -0.000000000 -0.000003983 13 6 0.000059255 0.000000000 -0.000080215 14 6 0.000040266 0.000000000 0.000047907 15 6 0.000017504 0.000000000 0.000088461 16 1 -0.000080437 -0.000000000 0.000182840 17 1 0.000015918 0.000000000 0.000014272 18 1 0.000015034 0.000000000 -0.000016815 19 1 -0.000023925 -0.000000000 -0.000022881 20 1 -0.000043032 -0.000000000 0.000006679 21 1 -0.000141091 -0.000000000 0.000071077 22 1 0.000297004 0.000000000 0.000295846 23 8 0.000327870 0.000000000 0.000132678 24 1 0.000096431 -0.000008965 -0.000077975 25 1 0.000096431 0.000008965 -0.000077975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902452 RMS 0.000170464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001235812 RMS 0.000221164 Search for a local minimum. Step number 5 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.17D-05 DEPred=-4.42D-05 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.0174D+00 4.8581D-02 Trust test= 7.18D-01 RLast= 1.62D-02 DXMaxT set to 6.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00278 0.00369 Eigenvalues --- 0.00369 0.01278 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01770 0.01789 0.03293 0.05200 0.05488 Eigenvalues --- 0.05555 0.05585 0.10889 0.13430 0.15140 Eigenvalues --- 0.15856 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16028 0.16162 0.19624 Eigenvalues --- 0.21962 0.21998 0.22000 0.22060 0.23220 Eigenvalues --- 0.24225 0.25156 0.26470 0.28277 0.28816 Eigenvalues --- 0.29462 0.30685 0.33381 0.34624 0.34770 Eigenvalues --- 0.34806 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34899 0.34974 Eigenvalues --- 0.38226 0.38759 0.41520 0.41785 0.41889 Eigenvalues --- 0.43150 0.51871 0.64492 0.86343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.28473777D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89079 0.10921 Iteration 1 RMS(Cart)= 0.00720063 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.71D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86249 0.00003 0.00003 0.00000 0.00003 2.86253 R2 2.72143 -0.00016 -0.00022 0.00005 -0.00018 2.72125 R3 2.06635 0.00008 -0.00002 0.00022 0.00020 2.06656 R4 2.06635 0.00008 -0.00002 0.00022 0.00020 2.06656 R5 2.06441 0.00003 0.00001 0.00005 0.00006 2.06447 R6 2.06158 -0.00000 -0.00001 0.00002 0.00001 2.06159 R7 2.06158 -0.00000 -0.00001 0.00002 0.00001 2.06159 R8 2.57279 -0.00124 -0.00057 -0.00184 -0.00241 2.57038 R9 2.80256 -0.00042 -0.00035 -0.00034 -0.00068 2.80187 R10 2.28145 -0.00035 -0.00016 -0.00002 -0.00018 2.28127 R11 2.53437 -0.00038 0.00004 -0.00051 -0.00047 2.53390 R12 2.04071 0.00039 -0.00001 0.00090 0.00089 2.04160 R13 2.76151 -0.00057 0.00005 -0.00180 -0.00176 2.75976 R14 2.05233 0.00011 -0.00013 0.00052 0.00039 2.05272 R15 2.64941 0.00010 -0.00013 0.00050 0.00037 2.64979 R16 2.65299 -0.00004 -0.00011 0.00017 0.00006 2.65305 R17 2.62493 0.00004 -0.00005 0.00019 0.00014 2.62508 R18 2.04853 0.00004 -0.00004 0.00018 0.00014 2.04867 R19 2.62642 0.00015 -0.00016 0.00066 0.00050 2.62691 R20 2.04711 0.00003 -0.00002 0.00011 0.00009 2.04720 R21 2.63496 0.00016 -0.00015 0.00065 0.00050 2.63545 R22 2.04722 0.00002 -0.00002 0.00009 0.00008 2.04730 R23 2.61813 0.00005 -0.00008 0.00026 0.00019 2.61832 R24 2.04748 0.00002 -0.00001 0.00008 0.00006 2.04754 R25 2.04620 0.00015 -0.00007 0.00051 0.00044 2.04664 A1 1.87101 0.00017 -0.00007 0.00101 0.00094 1.87195 A2 1.93189 0.00001 0.00015 -0.00023 -0.00008 1.93182 A3 1.93189 0.00001 0.00015 -0.00023 -0.00008 1.93182 A4 1.91447 -0.00006 -0.00020 0.00038 0.00018 1.91465 A5 1.91447 -0.00006 -0.00020 0.00038 0.00018 1.91465 A6 1.90001 -0.00006 0.00015 -0.00126 -0.00111 1.89890 A7 1.91787 0.00002 0.00008 0.00005 0.00013 1.91800 A8 1.93176 -0.00001 -0.00002 -0.00004 -0.00006 1.93170 A9 1.93176 -0.00001 -0.00002 -0.00004 -0.00006 1.93170 A10 1.89487 -0.00000 0.00000 -0.00004 -0.00004 1.89484 A11 1.89487 -0.00000 0.00000 -0.00004 -0.00004 1.89484 A12 1.89180 0.00001 -0.00005 0.00012 0.00007 1.89187 A13 2.14358 -0.00107 -0.00073 -0.00140 -0.00212 2.14146 A14 2.06898 -0.00086 -0.00097 -0.00060 -0.00158 2.06741 A15 2.05793 0.00042 0.00054 0.00022 0.00076 2.05869 A16 2.15627 0.00044 0.00043 0.00038 0.00081 2.15708 A17 2.08512 0.00011 -0.00004 0.00047 0.00044 2.08556 A18 2.08540 -0.00020 0.00004 -0.00085 -0.00081 2.08459 A19 2.11266 0.00010 -0.00000 0.00037 0.00037 2.11303 A20 2.23211 -0.00044 -0.00003 -0.00155 -0.00158 2.23054 A21 2.02932 0.00010 0.00022 -0.00025 -0.00003 2.02929 A22 2.02175 0.00034 -0.00019 0.00179 0.00160 2.02335 A23 2.06530 0.00029 -0.00011 0.00121 0.00110 2.06640 A24 2.15656 -0.00044 0.00013 -0.00172 -0.00159 2.15496 A25 2.06133 0.00016 -0.00002 0.00052 0.00050 2.06182 A26 2.11436 -0.00010 0.00002 -0.00039 -0.00037 2.11399 A27 2.07749 0.00003 0.00001 0.00007 0.00008 2.07757 A28 2.09133 0.00007 -0.00003 0.00032 0.00029 2.09162 A29 2.09362 0.00000 -0.00001 0.00006 0.00005 2.09367 A30 2.09211 -0.00002 0.00005 -0.00021 -0.00016 2.09195 A31 2.09745 0.00002 -0.00004 0.00015 0.00011 2.09756 A32 2.08880 0.00001 0.00000 0.00009 0.00009 2.08889 A33 2.09842 -0.00001 -0.00001 -0.00003 -0.00004 2.09838 A34 2.09597 -0.00001 0.00001 -0.00006 -0.00005 2.09592 A35 2.10019 -0.00003 0.00003 -0.00014 -0.00011 2.10008 A36 2.09305 0.00002 -0.00003 0.00016 0.00013 2.09318 A37 2.08995 0.00000 0.00001 -0.00002 -0.00002 2.08993 A38 2.10808 -0.00005 -0.00001 -0.00014 -0.00015 2.10793 A39 2.09620 -0.00011 0.00007 -0.00079 -0.00071 2.09549 A40 2.07890 0.00016 -0.00006 0.00093 0.00087 2.07976 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04893 0.00000 0.00005 -0.00005 -0.00000 -1.04893 D3 1.04893 -0.00000 -0.00005 0.00005 0.00000 1.04893 D4 1.05418 -0.00003 0.00020 -0.00095 -0.00075 1.05343 D5 -3.13635 -0.00003 0.00024 -0.00099 -0.00075 -3.13710 D6 -1.03849 -0.00003 0.00015 -0.00090 -0.00075 -1.03924 D7 -1.05418 0.00003 -0.00020 0.00095 0.00075 -1.05343 D8 1.03849 0.00003 -0.00015 0.00090 0.00075 1.03924 D9 3.13635 0.00003 -0.00024 0.00099 0.00075 3.13710 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04304 0.00007 0.00003 0.00054 0.00057 -1.04247 D12 1.04304 -0.00007 -0.00003 -0.00054 -0.00057 1.04247 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 D47 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.022775 0.001800 NO RMS Displacement 0.007215 0.001200 NO Predicted change in Energy=-6.423943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047280 0.000000 0.001674 2 6 0 -0.250735 0.000000 1.502732 3 1 0 0.717307 0.000000 2.009078 4 1 0 -0.806668 0.884806 1.816133 5 1 0 -0.806668 -0.884806 1.816133 6 8 0 -1.352666 -0.000000 -0.606309 7 6 0 -1.535455 -0.000000 -1.954159 8 6 0 -0.338631 0.000000 -2.829358 9 6 0 -0.494681 0.000000 -4.161129 10 6 0 0.547243 0.000000 -5.184439 11 6 0 0.158683 0.000000 -6.531734 12 6 0 1.102333 0.000000 -7.551149 13 6 0 2.457723 0.000000 -7.242433 14 6 0 2.862047 0.000000 -5.907707 15 6 0 1.920263 0.000000 -4.891440 16 1 0 2.255240 0.000000 -3.861511 17 1 0 3.917459 0.000000 -5.662549 18 1 0 3.197416 0.000000 -8.033997 19 1 0 0.779271 0.000000 -8.585190 20 1 0 -0.897858 -0.000000 -6.774656 21 1 0 -1.518079 -0.000000 -4.525277 22 1 0 0.645361 0.000000 -2.383313 23 8 0 -2.668173 -0.000000 -2.371624 24 1 0 0.506029 -0.889181 -0.313145 25 1 0 0.506029 0.889181 -0.313145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514784 0.000000 3 H 2.148084 1.092471 0.000000 4 H 2.156806 1.090945 1.772741 0.000000 5 H 2.156806 1.090945 1.772741 1.769611 0.000000 6 O 1.440026 2.379560 3.335421 2.636137 2.636137 7 C 2.457631 3.687900 4.558749 3.940699 3.940699 8 C 2.845985 4.332982 4.952320 4.752107 4.752107 9 C 4.186776 5.669112 6.288113 6.050444 6.050444 10 C 5.220079 6.734615 7.195527 7.184982 7.184982 11 C 6.536654 8.044891 8.559061 8.449950 8.449950 12 C 7.639813 9.154429 9.567977 9.600684 9.600684 13 C 7.664993 9.154980 9.413793 9.669371 9.669371 14 C 6.586727 8.037664 8.202158 8.596514 8.596514 15 C 5.273878 6.752679 7.004588 7.294557 7.294557 16 H 4.497310 5.920728 6.068695 6.511052 6.511052 17 H 6.913941 8.289457 8.312330 8.889934 8.889934 18 H 8.666029 10.140954 10.344771 10.669612 10.669612 19 H 8.626553 10.140370 10.594449 10.558674 10.558674 20 H 6.829505 8.302646 8.930999 8.636715 8.636715 21 H 4.759888 6.159793 6.906138 6.442240 6.442240 22 H 2.483529 3.988025 4.392981 4.530631 4.530631 23 O 3.535763 4.566688 5.536427 4.667482 4.667482 24 H 1.093574 2.158876 2.495596 3.066598 2.501403 25 H 1.093574 2.158876 2.495596 2.501403 3.066598 6 7 8 9 10 6 O 0.000000 7 C 1.360189 0.000000 8 C 2.443403 1.482687 0.000000 9 C 3.656895 2.440067 1.340882 0.000000 10 C 4.956706 3.843481 2.516184 1.460401 0.000000 11 C 6.115132 4.881014 3.735627 2.458994 1.402206 12 C 7.365991 6.187425 4.936769 3.747358 2.430934 13 C 7.652268 6.626561 5.224445 4.267449 2.808072 14 C 6.772639 5.913423 4.440786 3.783935 2.425167 15 C 5.392070 4.535373 3.058559 2.522956 1.403934 16 H 4.859354 4.243508 2.791685 2.766195 2.160414 17 H 7.303409 6.594424 5.112853 4.660605 3.403959 18 H 8.710556 7.704836 6.292208 5.350765 3.891451 19 H 8.258796 7.023427 5.863387 4.603832 3.408657 20 H 6.185092 4.862481 3.984735 2.644443 2.148746 21 H 3.922458 2.571176 2.065729 1.086253 2.167960 22 H 2.673922 2.222642 1.080369 2.111948 2.802844 23 O 2.201567 1.207197 2.374086 2.815385 4.272099 24 H 2.081186 2.766086 2.799183 4.074193 4.951955 25 H 2.081186 2.766086 2.799183 4.074193 4.951955 11 12 13 14 15 11 C 0.000000 12 C 1.389130 0.000000 13 C 2.406383 1.390103 0.000000 14 C 2.774453 2.407799 1.394622 0.000000 15 C 2.407016 2.782635 2.411644 1.385553 0.000000 16 H 3.394944 3.865569 3.386980 2.134276 1.083035 17 H 3.857963 3.389947 2.151014 1.083511 2.140888 18 H 3.389792 2.150003 1.083383 2.152575 3.392164 19 H 2.145183 1.083333 2.149465 3.392178 3.865960 20 H 1.084108 2.145625 3.388029 3.858561 3.389441 21 H 2.614842 4.002806 4.815593 4.593105 3.457783 22 H 4.176871 5.188000 5.186106 4.163538 2.813552 23 O 5.029675 6.406574 7.071039 6.564086 5.234808 24 H 6.291434 7.316757 7.253605 6.135193 4.873550 25 H 6.291434 7.316757 7.253605 6.135193 4.873550 16 17 18 19 20 16 H 0.000000 17 H 2.450859 0.000000 18 H 4.277538 2.478351 0.000000 19 H 4.948902 4.288362 2.480169 0.000000 20 H 4.292836 4.942070 4.284531 2.467954 0.000000 21 H 3.831255 5.553238 5.877670 4.664838 2.333320 22 H 2.185584 4.632495 6.200258 6.203322 4.654613 23 O 5.143905 7.362115 8.152766 7.105862 4.745599 24 H 4.054785 6.406608 8.224704 8.324184 6.671782 25 H 4.054785 6.406608 8.224704 8.324184 6.671782 21 22 23 24 25 21 H 0.000000 22 H 3.044418 0.000000 23 O 2.441503 3.313555 0.000000 24 H 4.757070 2.257356 3.886327 0.000000 25 H 4.757070 2.257356 3.886327 1.778362 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944096 -2.895581 -0.000000 2 6 0 -2.689821 -4.214089 -0.000000 3 1 0 -3.766998 -4.031931 -0.000000 4 1 0 -2.436594 -4.799886 -0.884806 5 1 0 -2.436594 -4.799886 0.884806 6 8 0 -0.536788 -3.200801 0.000000 7 6 0 0.423898 -2.237891 0.000000 8 6 0 0.000000 -0.817091 0.000000 9 6 0 0.929665 0.149184 0.000000 10 6 0 0.718702 1.594267 0.000000 11 6 0 1.842931 2.432296 0.000000 12 6 0 1.707879 3.814846 0.000000 13 6 0 0.441728 4.388647 -0.000000 14 6 0 -0.687455 3.570162 -0.000000 15 6 0 -0.551985 2.191247 -0.000000 16 1 0 -1.441613 1.573570 -0.000000 17 1 0 -1.676261 4.013170 -0.000000 18 1 0 0.331319 5.466389 -0.000000 19 1 0 2.590505 4.443003 0.000000 20 1 0 2.831285 1.986823 0.000000 21 1 0 1.964934 -0.179698 0.000000 22 1 0 -1.053413 -0.577262 -0.000000 23 8 0 1.578475 -2.590422 0.000000 24 1 0 -2.194375 -2.310242 0.889181 25 1 0 -2.194375 -2.310242 -0.889181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9828223 0.3134362 0.2715752 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 707.1539833402 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.60D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 8.48D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/672879/Gau-22311.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000000 -0.000000 0.002309 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.012472196 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0041 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 -0.000054591 -0.000000000 0.000010214 2 6 -0.000022241 -0.000000000 -0.000010377 3 1 0.000000642 0.000000000 -0.000010847 4 1 -0.000000239 -0.000003736 0.000006796 5 1 -0.000000239 0.000003736 0.000006796 6 8 0.000118263 0.000000000 -0.000020381 7 6 -0.000020032 -0.000000000 0.000093727 8 6 -0.000017812 -0.000000000 -0.000013577 9 6 -0.000065222 -0.000000000 0.000032079 10 6 0.000004654 -0.000000000 -0.000108888 11 6 0.000065196 0.000000000 0.000006285 12 6 0.000067800 0.000000000 0.000068228 13 6 -0.000061204 -0.000000000 0.000046902 14 6 -0.000063373 -0.000000000 -0.000017387 15 6 0.000086811 0.000000000 -0.000040539 16 1 -0.000029542 -0.000000000 -0.000042739 17 1 -0.000001902 -0.000000000 -0.000014934 18 1 -0.000008283 -0.000000000 0.000006239 19 1 0.000012916 0.000000000 0.000000923 20 1 0.000010408 0.000000000 0.000017659 21 1 -0.000001040 0.000000000 0.000053060 22 1 -0.000052786 -0.000000000 0.000003533 23 8 0.000049467 0.000000000 -0.000045279 24 1 -0.000008825 -0.000008528 -0.000013746 25 1 -0.000008825 0.000008528 -0.000013746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118263 RMS 0.000035133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113394 RMS 0.000027476 Search for a local minimum. Step number 6 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.11D-06 DEPred=-6.42D-06 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 6.14D-03 DXNew= 1.0174D+00 1.8421D-02 Trust test= 9.51D-01 RLast= 6.14D-03 DXMaxT set to 6.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00277 0.00369 Eigenvalues --- 0.00369 0.01278 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01769 0.01790 0.03293 0.05191 0.05472 Eigenvalues --- 0.05572 0.05585 0.10881 0.13435 0.14422 Eigenvalues --- 0.15799 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16044 0.16149 0.19837 Eigenvalues --- 0.21939 0.21994 0.22000 0.22113 0.23209 Eigenvalues --- 0.24095 0.25077 0.25806 0.28430 0.28942 Eigenvalues --- 0.30023 0.30521 0.34001 0.34677 0.34771 Eigenvalues --- 0.34806 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34915 0.35486 Eigenvalues --- 0.38226 0.39423 0.41582 0.41789 0.42083 Eigenvalues --- 0.45226 0.51127 0.64533 0.86231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.77717151D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98996 0.00058 0.00947 Iteration 1 RMS(Cart)= 0.00018175 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.03D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86253 -0.00000 0.00000 -0.00002 -0.00002 2.86251 R2 2.72125 -0.00009 -0.00002 -0.00027 -0.00029 2.72097 R3 2.06656 0.00001 -0.00000 0.00003 0.00003 2.06658 R4 2.06656 0.00001 -0.00000 0.00003 0.00003 2.06658 R5 2.06447 -0.00000 0.00000 -0.00001 -0.00001 2.06446 R6 2.06159 -0.00000 -0.00000 -0.00000 -0.00000 2.06159 R7 2.06159 -0.00000 -0.00000 -0.00000 -0.00000 2.06159 R8 2.57038 -0.00004 -0.00003 -0.00016 -0.00019 2.57019 R9 2.80187 -0.00004 -0.00002 -0.00012 -0.00014 2.80173 R10 2.28127 -0.00003 -0.00001 -0.00002 -0.00003 2.28124 R11 2.53390 -0.00001 0.00001 -0.00003 -0.00002 2.53388 R12 2.04160 -0.00005 -0.00001 -0.00009 -0.00010 2.04150 R13 2.75976 0.00011 0.00002 0.00027 0.00029 2.76005 R14 2.05272 -0.00002 -0.00001 -0.00002 -0.00003 2.05269 R15 2.64979 -0.00007 -0.00001 -0.00012 -0.00014 2.64965 R16 2.65305 0.00001 -0.00001 0.00006 0.00005 2.65310 R17 2.62508 -0.00004 -0.00001 -0.00008 -0.00008 2.62499 R18 2.04867 -0.00001 -0.00000 -0.00003 -0.00003 2.04863 R19 2.62691 -0.00010 -0.00002 -0.00020 -0.00022 2.62669 R20 2.04720 -0.00000 -0.00000 -0.00001 -0.00001 2.04719 R21 2.63545 -0.00009 -0.00002 -0.00017 -0.00019 2.63526 R22 2.04730 -0.00001 -0.00000 -0.00002 -0.00002 2.04727 R23 2.61832 -0.00007 -0.00001 -0.00013 -0.00014 2.61818 R24 2.04754 -0.00001 -0.00000 -0.00001 -0.00001 2.04753 R25 2.04664 -0.00005 -0.00001 -0.00011 -0.00012 2.04652 A1 1.87195 -0.00000 -0.00002 0.00002 0.00001 1.87196 A2 1.93182 0.00001 0.00001 0.00008 0.00009 1.93191 A3 1.93182 0.00001 0.00001 0.00008 0.00009 1.93191 A4 1.91465 -0.00001 -0.00002 -0.00008 -0.00010 1.91454 A5 1.91465 -0.00001 -0.00002 -0.00008 -0.00010 1.91454 A6 1.89890 -0.00000 0.00002 -0.00001 0.00002 1.89892 A7 1.91800 -0.00002 0.00001 -0.00011 -0.00011 1.91789 A8 1.93170 0.00001 -0.00000 0.00008 0.00008 1.93177 A9 1.93170 0.00001 -0.00000 0.00008 0.00008 1.93177 A10 1.89484 0.00000 0.00000 -0.00001 -0.00001 1.89483 A11 1.89484 0.00000 0.00000 -0.00001 -0.00001 1.89483 A12 1.89187 -0.00001 -0.00001 -0.00002 -0.00003 1.89185 A13 2.14146 0.00003 -0.00004 0.00022 0.00017 2.14164 A14 2.06741 0.00001 -0.00007 0.00011 0.00004 2.06745 A15 2.05869 0.00006 0.00004 0.00021 0.00025 2.05894 A16 2.15708 -0.00007 0.00003 -0.00032 -0.00029 2.15679 A17 2.08556 -0.00001 -0.00001 -0.00001 -0.00001 2.08554 A18 2.08459 -0.00002 0.00001 -0.00014 -0.00013 2.08446 A19 2.11303 0.00003 -0.00000 0.00015 0.00015 2.11318 A20 2.23054 0.00001 0.00001 0.00000 0.00001 2.23055 A21 2.02929 -0.00006 0.00002 -0.00037 -0.00035 2.02894 A22 2.02335 0.00005 -0.00003 0.00037 0.00033 2.02369 A23 2.06640 0.00004 -0.00002 0.00020 0.00018 2.06658 A24 2.15496 0.00001 0.00003 -0.00007 -0.00005 2.15492 A25 2.06182 -0.00004 -0.00001 -0.00012 -0.00013 2.06169 A26 2.11399 0.00000 0.00001 0.00001 0.00001 2.11400 A27 2.07757 -0.00002 0.00000 -0.00010 -0.00010 2.07747 A28 2.09162 0.00001 -0.00001 0.00010 0.00009 2.09171 A29 2.09367 0.00002 -0.00000 0.00007 0.00006 2.09373 A30 2.09195 0.00000 0.00001 0.00003 0.00003 2.09199 A31 2.09756 -0.00002 -0.00000 -0.00009 -0.00010 2.09747 A32 2.08889 0.00000 -0.00000 -0.00000 -0.00000 2.08888 A33 2.09838 -0.00000 -0.00000 -0.00001 -0.00001 2.09837 A34 2.09592 -0.00000 0.00000 0.00001 0.00001 2.09593 A35 2.10008 -0.00000 0.00000 -0.00003 -0.00002 2.10005 A36 2.09318 -0.00001 -0.00000 -0.00007 -0.00007 2.09310 A37 2.08993 0.00002 0.00000 0.00010 0.00010 2.09003 A38 2.10793 0.00002 0.00000 0.00008 0.00008 2.10801 A39 2.09549 -0.00002 0.00001 -0.00018 -0.00016 2.09533 A40 2.07976 0.00001 -0.00001 0.00010 0.00008 2.07985 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.04893 -0.00000 0.00000 -0.00004 -0.00004 -1.04896 D3 1.04893 0.00000 -0.00000 0.00004 0.00004 1.04896 D4 1.05343 0.00001 0.00002 0.00004 0.00007 1.05349 D5 -3.13710 0.00000 0.00003 0.00001 0.00003 -3.13706 D6 -1.03924 0.00001 0.00002 0.00008 0.00010 -1.03913 D7 -1.05343 -0.00001 -0.00002 -0.00004 -0.00007 -1.05349 D8 1.03924 -0.00001 -0.00002 -0.00008 -0.00010 1.03913 D9 3.13710 -0.00000 -0.00003 -0.00001 -0.00003 3.13706 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 -1.04247 0.00001 -0.00000 0.00006 0.00005 -1.04241 D12 1.04247 -0.00001 0.00000 -0.00006 -0.00005 1.04241 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 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 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 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 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D49 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.388455D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.44 -DE/DX = -0.0001 ! ! R3 R(1,24) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0925 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0909 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3602 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4827 -DE/DX = 0.0 ! ! R10 R(7,23) 1.2072 -DE/DX = 0.0 ! ! R11 R(8,9) 1.3409 -DE/DX = 0.0 ! ! R12 R(8,22) 1.0804 -DE/DX = 0.0 ! ! R13 R(9,10) 1.4604 -DE/DX = 0.0001 ! ! R14 R(9,21) 1.0863 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4022 -DE/DX = -0.0001 ! ! R16 R(10,15) 1.4039 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3891 -DE/DX = 0.0 ! ! R18 R(11,20) 1.0841 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3901 -DE/DX = -0.0001 ! ! R20 R(12,19) 1.0833 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3946 -DE/DX = -0.0001 ! ! R22 R(13,18) 1.0834 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3856 -DE/DX = -0.0001 ! ! R24 R(14,17) 1.0835 -DE/DX = 0.0 ! ! R25 R(15,16) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.2548 -DE/DX = 0.0 ! ! A2 A(2,1,24) 110.685 -DE/DX = 0.0 ! ! A3 A(2,1,25) 110.685 -DE/DX = 0.0 ! ! A4 A(6,1,24) 109.7011 -DE/DX = 0.0 ! ! A5 A(6,1,25) 109.7011 -DE/DX = 0.0 ! ! A6 A(24,1,25) 108.7991 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8934 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.678 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.678 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.5662 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5662 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3963 -DE/DX = 0.0 ! ! A13 A(1,6,7) 122.6968 -DE/DX = 0.0 ! ! A14 A(6,7,8) 118.4537 -DE/DX = 0.0 ! ! A15 A(6,7,23) 117.9545 -DE/DX = 0.0001 ! ! A16 A(8,7,23) 123.5918 -DE/DX = -0.0001 ! ! A17 A(7,8,9) 119.4937 -DE/DX = 0.0 ! ! A18 A(7,8,22) 119.4384 -DE/DX = 0.0 ! ! A19 A(9,8,22) 121.068 -DE/DX = 0.0 ! ! A20 A(8,9,10) 127.8005 -DE/DX = 0.0 ! ! A21 A(8,9,21) 116.2699 -DE/DX = -0.0001 ! ! A22 A(10,9,21) 115.9297 -DE/DX = 0.0 ! ! A23 A(9,10,11) 118.396 -DE/DX = 0.0 ! ! A24 A(9,10,15) 123.4703 -DE/DX = 0.0 ! ! A25 A(11,10,15) 118.1337 -DE/DX = 0.0 ! ! A26 A(10,11,12) 121.1226 -DE/DX = 0.0 ! ! A27 A(10,11,20) 119.0361 -DE/DX = 0.0 ! ! A28 A(12,11,20) 119.8412 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.9585 -DE/DX = 0.0 ! ! A30 A(11,12,19) 119.86 -DE/DX = 0.0 ! ! A31 A(13,12,19) 120.1815 -DE/DX = 0.0 ! ! A32 A(12,13,14) 119.6843 -DE/DX = 0.0 ! ! A33 A(12,13,18) 120.2285 -DE/DX = 0.0 ! ! A34 A(14,13,18) 120.0872 -DE/DX = 0.0 ! ! A35 A(13,14,15) 120.3254 -DE/DX = 0.0 ! ! A36 A(13,14,17) 119.9301 -DE/DX = 0.0 ! ! A37 A(15,14,17) 119.7444 -DE/DX = 0.0 ! ! A38 A(10,15,14) 120.7755 -DE/DX = 0.0 ! ! A39 A(10,15,16) 120.0628 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.1617 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0992 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0992 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 60.3568 -DE/DX = 0.0 ! ! D5 D(24,1,2,4) -179.7424 -DE/DX = 0.0 ! ! D6 D(24,1,2,5) -59.5439 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -60.3568 -DE/DX = 0.0 ! ! D8 D(25,1,2,4) 59.5439 -DE/DX = 0.0 ! ! D9 D(25,1,2,5) 179.7424 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(24,1,6,7) -59.729 -DE/DX = 0.0 ! ! D12 D(25,1,6,7) 59.729 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 0.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,23) 180.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,22) 0.0 -DE/DX = 0.0 ! ! D17 D(23,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(23,7,8,22) 180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,21) 0.0 -DE/DX = 0.0 ! ! D21 D(22,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(22,8,9,21) 180.0 -DE/DX = 0.0 ! ! D23 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D24 D(8,9,10,15) 0.0 -DE/DX = 0.0 ! ! D25 D(21,9,10,11) 0.0 -DE/DX = 0.0 ! ! D26 D(21,9,10,15) 180.0 -DE/DX = 0.0 ! ! D27 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D28 D(9,10,11,20) 0.0 -DE/DX = 0.0 ! ! D29 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D30 D(15,10,11,20) 180.0 -DE/DX = 0.0 ! ! D31 D(9,10,15,14) 180.0 -DE/DX = 0.0 ! ! D32 D(9,10,15,16) 0.0 -DE/DX = 0.0 ! ! D33 D(11,10,15,14) 0.0 -DE/DX = 0.0 ! ! D34 D(11,10,15,16) 180.0 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(10,11,12,19) 180.0 -DE/DX = 0.0 ! ! D37 D(20,11,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(20,11,12,19) 0.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D40 D(11,12,13,18) 180.0 -DE/DX = 0.0 ! ! D41 D(19,12,13,14) 180.0 -DE/DX = 0.0 ! ! D42 D(19,12,13,18) 0.0 -DE/DX = 0.0 ! ! D43 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D44 D(12,13,14,17) 180.0 -DE/DX = 0.0 ! ! D45 D(18,13,14,15) 180.0 -DE/DX = 0.0 ! ! D46 D(18,13,14,17) 0.0 -DE/DX = 0.0 ! ! D47 D(13,14,15,10) 0.0 -DE/DX = 0.0 ! ! D48 D(13,14,15,16) 180.0 -DE/DX = 0.0 ! ! D49 D(17,14,15,10) 180.0 -DE/DX = 0.0 ! ! D50 D(17,14,15,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047280 0.000000 0.001674 2 6 0 -0.250735 0.000000 1.502732 3 1 0 0.717307 0.000000 2.009078 4 1 0 -0.806668 0.884806 1.816133 5 1 0 -0.806668 -0.884806 1.816133 6 8 0 -1.352666 -0.000000 -0.606309 7 6 0 -1.535455 -0.000000 -1.954159 8 6 0 -0.338631 0.000000 -2.829358 9 6 0 -0.494681 0.000000 -4.161129 10 6 0 0.547243 0.000000 -5.184439 11 6 0 0.158683 0.000000 -6.531734 12 6 0 1.102333 0.000000 -7.551149 13 6 0 2.457723 0.000000 -7.242433 14 6 0 2.862047 0.000000 -5.907707 15 6 0 1.920263 0.000000 -4.891440 16 1 0 2.255240 0.000000 -3.861511 17 1 0 3.917459 0.000000 -5.662549 18 1 0 3.197416 0.000000 -8.033997 19 1 0 0.779271 0.000000 -8.585190 20 1 0 -0.897858 -0.000000 -6.774656 21 1 0 -1.518079 -0.000000 -4.525277 22 1 0 0.645361 0.000000 -2.383313 23 8 0 -2.668173 -0.000000 -2.371624 24 1 0 0.506029 -0.889181 -0.313145 25 1 0 0.506029 0.889181 -0.313145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514784 0.000000 3 H 2.148084 1.092471 0.000000 4 H 2.156806 1.090945 1.772741 0.000000 5 H 2.156806 1.090945 1.772741 1.769611 0.000000 6 O 1.440026 2.379560 3.335421 2.636137 2.636137 7 C 2.457631 3.687900 4.558749 3.940699 3.940699 8 C 2.845985 4.332982 4.952320 4.752107 4.752107 9 C 4.186776 5.669112 6.288113 6.050444 6.050444 10 C 5.220079 6.734615 7.195527 7.184982 7.184982 11 C 6.536654 8.044891 8.559061 8.449950 8.449950 12 C 7.639813 9.154429 9.567977 9.600684 9.600684 13 C 7.664993 9.154980 9.413793 9.669371 9.669371 14 C 6.586727 8.037664 8.202158 8.596514 8.596514 15 C 5.273878 6.752679 7.004588 7.294557 7.294557 16 H 4.497310 5.920728 6.068695 6.511052 6.511052 17 H 6.913941 8.289457 8.312330 8.889934 8.889934 18 H 8.666029 10.140954 10.344771 10.669612 10.669612 19 H 8.626553 10.140370 10.594449 10.558674 10.558674 20 H 6.829505 8.302646 8.930999 8.636715 8.636715 21 H 4.759888 6.159793 6.906138 6.442240 6.442240 22 H 2.483529 3.988025 4.392981 4.530631 4.530631 23 O 3.535763 4.566688 5.536427 4.667482 4.667482 24 H 1.093574 2.158876 2.495596 3.066598 2.501403 25 H 1.093574 2.158876 2.495596 2.501403 3.066598 6 7 8 9 10 6 O 0.000000 7 C 1.360189 0.000000 8 C 2.443403 1.482687 0.000000 9 C 3.656895 2.440067 1.340882 0.000000 10 C 4.956706 3.843481 2.516184 1.460401 0.000000 11 C 6.115132 4.881014 3.735627 2.458994 1.402206 12 C 7.365991 6.187425 4.936769 3.747358 2.430934 13 C 7.652268 6.626561 5.224445 4.267449 2.808072 14 C 6.772639 5.913423 4.440786 3.783935 2.425167 15 C 5.392070 4.535373 3.058559 2.522956 1.403934 16 H 4.859354 4.243508 2.791685 2.766195 2.160414 17 H 7.303409 6.594424 5.112853 4.660605 3.403959 18 H 8.710556 7.704836 6.292208 5.350765 3.891451 19 H 8.258796 7.023427 5.863387 4.603832 3.408657 20 H 6.185092 4.862481 3.984735 2.644443 2.148746 21 H 3.922458 2.571176 2.065729 1.086253 2.167960 22 H 2.673922 2.222642 1.080369 2.111948 2.802844 23 O 2.201567 1.207197 2.374086 2.815385 4.272099 24 H 2.081186 2.766086 2.799183 4.074193 4.951955 25 H 2.081186 2.766086 2.799183 4.074193 4.951955 11 12 13 14 15 11 C 0.000000 12 C 1.389130 0.000000 13 C 2.406383 1.390103 0.000000 14 C 2.774453 2.407799 1.394622 0.000000 15 C 2.407016 2.782635 2.411644 1.385553 0.000000 16 H 3.394944 3.865569 3.386980 2.134276 1.083035 17 H 3.857963 3.389947 2.151014 1.083511 2.140888 18 H 3.389792 2.150003 1.083383 2.152575 3.392164 19 H 2.145183 1.083333 2.149465 3.392178 3.865960 20 H 1.084108 2.145625 3.388029 3.858561 3.389441 21 H 2.614842 4.002806 4.815593 4.593105 3.457783 22 H 4.176871 5.188000 5.186106 4.163538 2.813552 23 O 5.029675 6.406574 7.071039 6.564086 5.234808 24 H 6.291434 7.316757 7.253605 6.135193 4.873550 25 H 6.291434 7.316757 7.253605 6.135193 4.873550 16 17 18 19 20 16 H 0.000000 17 H 2.450859 0.000000 18 H 4.277538 2.478351 0.000000 19 H 4.948902 4.288362 2.480169 0.000000 20 H 4.292836 4.942070 4.284531 2.467954 0.000000 21 H 3.831255 5.553238 5.877670 4.664838 2.333320 22 H 2.185584 4.632495 6.200258 6.203322 4.654613 23 O 5.143905 7.362115 8.152766 7.105862 4.745599 24 H 4.054785 6.406608 8.224704 8.324184 6.671782 25 H 4.054785 6.406608 8.224704 8.324184 6.671782 21 22 23 24 25 21 H 0.000000 22 H 3.044418 0.000000 23 O 2.441503 3.313555 0.000000 24 H 4.757070 2.257356 3.886327 0.000000 25 H 4.757070 2.257356 3.886327 1.778362 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944096 -2.895581 0.000000 2 6 0 -2.689821 -4.214089 0.000000 3 1 0 -3.766998 -4.031931 0.000000 4 1 0 -2.436594 -4.799886 -0.884806 5 1 0 -2.436594 -4.799886 0.884806 6 8 0 -0.536788 -3.200801 0.000000 7 6 0 0.423898 -2.237891 0.000000 8 6 0 -0.000000 -0.817091 0.000000 9 6 0 0.929665 0.149184 0.000000 10 6 0 0.718702 1.594267 -0.000000 11 6 0 1.842931 2.432296 -0.000000 12 6 0 1.707879 3.814846 -0.000000 13 6 0 0.441728 4.388647 -0.000000 14 6 0 -0.687455 3.570162 -0.000000 15 6 0 -0.551985 2.191247 -0.000000 16 1 0 -1.441613 1.573570 -0.000000 17 1 0 -1.676261 4.013170 -0.000000 18 1 0 0.331319 5.466389 -0.000000 19 1 0 2.590505 4.443003 -0.000000 20 1 0 2.831285 1.986823 -0.000000 21 1 0 1.964934 -0.179698 0.000000 22 1 0 -1.053413 -0.577262 0.000000 23 8 0 1.578475 -2.590422 0.000000 24 1 0 -2.194375 -2.310242 0.889181 25 1 0 -2.194375 -2.310242 -0.889181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9828223 0.3134362 0.2715752 ********************************************************************** 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") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16207 -19.09790 -10.29830 -10.24026 -10.20296 Alpha occ. eigenvalues -- -10.20252 -10.19369 -10.19281 -10.19251 -10.19169 Alpha occ. eigenvalues -- -10.19044 -10.19038 -10.17408 -1.09670 -1.01625 Alpha occ. eigenvalues -- -0.88281 -0.81919 -0.78296 -0.76874 -0.75801 Alpha occ. eigenvalues -- -0.66591 -0.65162 -0.62837 -0.60383 -0.56185 Alpha occ. eigenvalues -- -0.53728 -0.52549 -0.50114 -0.48170 -0.47614 Alpha occ. eigenvalues -- -0.45488 -0.44426 -0.44076 -0.42936 -0.40955 Alpha occ. eigenvalues -- -0.40628 -0.39728 -0.39641 -0.37628 -0.37375 Alpha occ. eigenvalues -- -0.36045 -0.34510 -0.32435 -0.29740 -0.27601 Alpha occ. eigenvalues -- -0.27585 -0.24982 Alpha virt. eigenvalues -- -0.08377 -0.03115 -0.00872 -0.00111 0.00214 Alpha virt. eigenvalues -- 0.01258 0.02116 0.03008 0.03311 0.03620 Alpha virt. eigenvalues -- 0.04914 0.05095 0.05220 0.05859 0.06483 Alpha virt. eigenvalues -- 0.06939 0.07367 0.07735 0.08453 0.08842 Alpha virt. eigenvalues -- 0.09442 0.09706 0.10075 0.11037 0.12248 Alpha virt. eigenvalues -- 0.12376 0.12477 0.13000 0.13836 0.14244 Alpha virt. eigenvalues -- 0.14712 0.14959 0.15127 0.15224 0.15984 Alpha virt. eigenvalues -- 0.16543 0.17284 0.18043 0.18308 0.18753 Alpha virt. eigenvalues -- 0.19066 0.19294 0.19679 0.20065 0.20153 Alpha virt. eigenvalues -- 0.20294 0.20950 0.21799 0.21904 0.22223 Alpha virt. eigenvalues -- 0.22786 0.23335 0.23653 0.24418 0.24892 Alpha virt. eigenvalues -- 0.25956 0.26373 0.27074 0.29026 0.29096 Alpha virt. eigenvalues -- 0.29619 0.30060 0.30671 0.30944 0.31153 Alpha virt. eigenvalues -- 0.31806 0.32763 0.33733 0.34039 0.34667 Alpha virt. eigenvalues -- 0.35355 0.36082 0.37146 0.38993 0.39471 Alpha virt. eigenvalues -- 0.39550 0.42969 0.44247 0.44980 0.45514 Alpha virt. eigenvalues -- 0.47604 0.48098 0.48675 0.48866 0.50128 Alpha virt. eigenvalues -- 0.50196 0.51510 0.51908 0.52180 0.52203 Alpha virt. eigenvalues -- 0.52679 0.53945 0.54052 0.55070 0.55533 Alpha virt. eigenvalues -- 0.55702 0.55766 0.58400 0.58713 0.59323 Alpha virt. eigenvalues -- 0.59763 0.60537 0.60731 0.61787 0.62917 Alpha virt. eigenvalues -- 0.62934 0.63821 0.63888 0.65246 0.65919 Alpha virt. eigenvalues -- 0.66890 0.67399 0.67630 0.68245 0.69736 Alpha virt. eigenvalues -- 0.70587 0.71905 0.71925 0.72409 0.74383 Alpha virt. eigenvalues -- 0.74431 0.75401 0.76866 0.77826 0.78565 Alpha virt. eigenvalues -- 0.78621 0.79510 0.79922 0.80781 0.81976 Alpha virt. eigenvalues -- 0.82525 0.83477 0.83527 0.84137 0.84313 Alpha virt. eigenvalues -- 0.85584 0.86064 0.87263 0.89487 0.90914 Alpha virt. eigenvalues -- 0.92674 0.93844 0.94045 0.95121 0.98479 Alpha virt. eigenvalues -- 1.00827 1.02036 1.03545 1.05426 1.06111 Alpha virt. eigenvalues -- 1.07522 1.08269 1.09893 1.11726 1.12419 Alpha virt. eigenvalues -- 1.13087 1.13796 1.15550 1.17143 1.17207 Alpha virt. eigenvalues -- 1.18480 1.19106 1.20420 1.21852 1.22237 Alpha virt. eigenvalues -- 1.22715 1.24706 1.24828 1.25016 1.28236 Alpha virt. eigenvalues -- 1.30463 1.31194 1.31322 1.31846 1.32960 Alpha virt. eigenvalues -- 1.33344 1.35505 1.36742 1.37626 1.38807 Alpha virt. eigenvalues -- 1.44816 1.44845 1.45998 1.46818 1.48174 Alpha virt. eigenvalues -- 1.49674 1.53198 1.53417 1.55424 1.56328 Alpha virt. eigenvalues -- 1.58644 1.58649 1.59586 1.63271 1.65671 Alpha virt. eigenvalues -- 1.66460 1.66976 1.70613 1.70943 1.71685 Alpha virt. eigenvalues -- 1.73002 1.75622 1.75986 1.76880 1.78724 Alpha virt. eigenvalues -- 1.81431 1.86656 1.86888 1.88417 1.89398 Alpha virt. eigenvalues -- 1.92343 1.94514 1.98781 1.99258 2.06116 Alpha virt. eigenvalues -- 2.08753 2.12714 2.13092 2.16295 2.19393 Alpha virt. eigenvalues -- 2.19515 2.20716 2.21562 2.21953 2.26677 Alpha virt. eigenvalues -- 2.28738 2.32400 2.32787 2.33591 2.37959 Alpha virt. eigenvalues -- 2.38017 2.42800 2.44641 2.47404 2.50005 Alpha virt. eigenvalues -- 2.55793 2.57698 2.59481 2.62486 2.62826 Alpha virt. eigenvalues -- 2.65717 2.66310 2.66464 2.66904 2.70306 Alpha virt. eigenvalues -- 2.72107 2.72419 2.73425 2.73590 2.75713 Alpha virt. eigenvalues -- 2.76222 2.77601 2.80047 2.80991 2.82365 Alpha virt. eigenvalues -- 2.82656 2.83714 2.85479 2.88275 2.91436 Alpha virt. eigenvalues -- 2.92297 2.95968 2.96204 2.99752 3.05739 Alpha virt. eigenvalues -- 3.08663 3.08666 3.10772 3.11733 3.12057 Alpha virt. eigenvalues -- 3.16822 3.17385 3.20184 3.21677 3.23737 Alpha virt. eigenvalues -- 3.24682 3.24872 3.27032 3.27777 3.28299 Alpha virt. eigenvalues -- 3.28345 3.28888 3.29315 3.32713 3.34094 Alpha virt. eigenvalues -- 3.34639 3.34714 3.38317 3.40239 3.40780 Alpha virt. eigenvalues -- 3.40998 3.43196 3.45210 3.45583 3.46966 Alpha virt. eigenvalues -- 3.47321 3.48708 3.49032 3.52251 3.52333 Alpha virt. eigenvalues -- 3.54439 3.55999 3.56033 3.57540 3.58257 Alpha virt. eigenvalues -- 3.60024 3.60596 3.61617 3.62461 3.64910 Alpha virt. eigenvalues -- 3.68047 3.71032 3.71421 3.72022 3.74328 Alpha virt. eigenvalues -- 3.75134 3.75496 3.78292 3.83357 3.85090 Alpha virt. eigenvalues -- 3.86121 3.88403 3.91750 3.92378 3.93874 Alpha virt. eigenvalues -- 3.95408 3.96405 4.00382 4.07117 4.11700 Alpha virt. eigenvalues -- 4.13713 4.15685 4.18657 4.22627 4.22636 Alpha virt. eigenvalues -- 4.25193 4.40986 4.48994 4.53199 4.56824 Alpha virt. eigenvalues -- 4.64993 4.78710 4.80945 5.01943 5.07703 Alpha virt. eigenvalues -- 5.10247 5.28592 5.30175 5.42211 5.83983 Alpha virt. eigenvalues -- 6.14728 6.80424 6.90671 6.94978 7.04033 Alpha virt. eigenvalues -- 7.05400 7.10859 7.25649 7.26584 7.47107 Alpha virt. eigenvalues -- 7.58753 23.66593 23.87511 23.91427 23.98795 Alpha virt. eigenvalues -- 24.01322 24.02164 24.05552 24.08905 24.12458 Alpha virt. eigenvalues -- 24.14118 24.23289 50.02146 50.07694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087831 0.094652 -0.039673 -0.025913 -0.025913 0.075258 2 C 0.094652 5.378636 0.398583 0.409802 0.409802 -0.008675 3 H -0.039673 0.398583 0.560155 -0.027415 -0.027415 0.011535 4 H -0.025913 0.409802 -0.027415 0.547537 -0.028719 -0.001854 5 H -0.025913 0.409802 -0.027415 -0.028719 0.547537 -0.001854 6 O 0.075258 -0.008675 0.011535 -0.001854 -0.001854 8.341090 7 C -0.304984 0.096701 0.000380 0.001271 0.001271 0.141624 8 C 0.154813 -0.132131 0.005724 -0.004859 -0.004859 -0.048180 9 C -0.023980 -0.011831 0.000055 -0.000400 -0.000400 0.041780 10 C 0.007180 0.030307 0.000192 -0.000329 -0.000329 -0.017583 11 C 0.027556 0.008732 -0.000003 -0.000013 -0.000013 -0.007256 12 C -0.002509 -0.001252 -0.000000 0.000001 0.000001 0.001604 13 C 0.002977 0.000865 0.000000 -0.000001 -0.000001 -0.000566 14 C -0.013505 -0.004805 -0.000005 -0.000002 -0.000002 0.005059 15 C -0.012775 -0.016936 -0.000023 0.000019 0.000019 0.018499 16 H 0.001277 0.000299 0.000000 -0.000000 -0.000000 -0.000024 17 H -0.000014 -0.000002 0.000000 -0.000000 -0.000000 0.000000 18 H -0.000002 -0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000002 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000060 -0.000004 0.000000 -0.000000 -0.000000 -0.000009 21 H 0.000035 -0.000295 -0.000000 0.000000 0.000000 -0.000418 22 H 0.009134 0.010415 -0.000029 -0.000010 -0.000010 -0.002335 23 O 0.010878 0.001794 0.000051 -0.000090 -0.000090 0.011868 24 H 0.406101 -0.019538 -0.003508 0.007849 -0.008711 -0.034714 25 H 0.406101 -0.019538 -0.003508 -0.008711 0.007849 -0.034714 7 8 9 10 11 12 1 C -0.304984 0.154813 -0.023980 0.007180 0.027556 -0.002509 2 C 0.096701 -0.132131 -0.011831 0.030307 0.008732 -0.001252 3 H 0.000380 0.005724 0.000055 0.000192 -0.000003 -0.000000 4 H 0.001271 -0.004859 -0.000400 -0.000329 -0.000013 0.000001 5 H 0.001271 -0.004859 -0.000400 -0.000329 -0.000013 0.000001 6 O 0.141624 -0.048180 0.041780 -0.017583 -0.007256 0.001604 7 C 5.987907 -0.014988 -0.320219 -0.031969 0.062524 -0.061792 8 C -0.014988 5.376721 0.835917 -0.344019 -0.088754 -0.041944 9 C -0.320219 0.835917 5.800173 -0.083975 -1.222480 0.325125 10 C -0.031969 -0.344019 -0.083975 5.416370 0.334406 0.122377 11 C 0.062524 -0.088754 -1.222480 0.334406 7.849149 -0.730055 12 C -0.061792 -0.041944 0.325125 0.122377 -0.730055 5.859539 13 C 0.016877 0.013531 -0.207237 -0.327496 0.637323 0.060278 14 C -0.179886 -0.329575 0.016070 0.469732 -1.082625 0.839884 15 C -0.121706 0.341882 0.557949 -0.166235 -0.213808 -0.476891 16 H -0.000418 -0.001292 -0.011673 -0.038978 0.028761 -0.007792 17 H 0.000024 0.001111 0.002043 0.026800 0.000619 0.016255 18 H 0.000005 -0.000004 -0.000586 -0.002752 0.022589 -0.069187 19 H -0.000001 0.000135 0.002761 0.016340 -0.027877 0.403153 20 H 0.000863 -0.001134 -0.017822 -0.070352 0.445966 -0.052354 21 H -0.053270 -0.002124 0.419216 -0.064235 -0.006732 0.014974 22 H -0.076461 0.365830 -0.044678 -0.014715 0.003658 0.001769 23 O 0.308637 -0.098515 -0.028622 0.057264 0.037662 -0.003931 24 H 0.022619 -0.028173 -0.003198 0.001250 0.000616 -0.000140 25 H 0.022619 -0.028173 -0.003198 0.001250 0.000616 -0.000140 13 14 15 16 17 18 1 C 0.002977 -0.013505 -0.012775 0.001277 -0.000014 -0.000002 2 C 0.000865 -0.004805 -0.016936 0.000299 -0.000002 -0.000000 3 H 0.000000 -0.000005 -0.000023 0.000000 0.000000 0.000000 4 H -0.000001 -0.000002 0.000019 -0.000000 -0.000000 0.000000 5 H -0.000001 -0.000002 0.000019 -0.000000 -0.000000 0.000000 6 O -0.000566 0.005059 0.018499 -0.000024 0.000000 0.000000 7 C 0.016877 -0.179886 -0.121706 -0.000418 0.000024 0.000005 8 C 0.013531 -0.329575 0.341882 -0.001292 0.001111 -0.000004 9 C -0.207237 0.016070 0.557949 -0.011673 0.002043 -0.000586 10 C -0.327496 0.469732 -0.166235 -0.038978 0.026800 -0.002752 11 C 0.637323 -1.082625 -0.213808 0.028761 0.000619 0.022589 12 C 0.060278 0.839884 -0.476891 -0.007792 0.016255 -0.069187 13 C 5.310601 -0.001834 0.201653 0.020911 -0.062246 0.433310 14 C -0.001834 8.448400 -2.036850 -0.107690 0.397782 -0.074531 15 C 0.201653 -2.036850 7.867466 0.436380 -0.045045 0.028316 16 H 0.020911 -0.107690 0.436380 0.600905 -0.006562 -0.000425 17 H -0.062246 0.397782 -0.045045 -0.006562 0.587117 -0.005523 18 H 0.433310 -0.074531 0.028316 -0.000425 -0.005523 0.584347 19 H -0.068105 0.020235 -0.008506 0.000114 -0.000405 -0.005653 20 H 0.027647 -0.010557 0.010024 -0.000487 0.000097 -0.000393 21 H -0.001660 0.007558 0.002352 -0.000255 0.000024 -0.000002 22 H 0.000545 0.024231 0.018306 0.003472 0.000051 -0.000001 23 O 0.000891 0.004136 -0.002395 0.000071 0.000000 -0.000000 24 H 0.000075 -0.001909 -0.004446 -0.000046 -0.000000 0.000000 25 H 0.000075 -0.001909 -0.004446 -0.000046 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000002 -0.000060 0.000035 0.009134 0.010878 0.406101 2 C 0.000000 -0.000004 -0.000295 0.010415 0.001794 -0.019538 3 H -0.000000 0.000000 -0.000000 -0.000029 0.000051 -0.003508 4 H 0.000000 -0.000000 0.000000 -0.000010 -0.000090 0.007849 5 H 0.000000 -0.000000 0.000000 -0.000010 -0.000090 -0.008711 6 O 0.000000 -0.000009 -0.000418 -0.002335 0.011868 -0.034714 7 C -0.000001 0.000863 -0.053270 -0.076461 0.308637 0.022619 8 C 0.000135 -0.001134 -0.002124 0.365830 -0.098515 -0.028173 9 C 0.002761 -0.017822 0.419216 -0.044678 -0.028622 -0.003198 10 C 0.016340 -0.070352 -0.064235 -0.014715 0.057264 0.001250 11 C -0.027877 0.445966 -0.006732 0.003658 0.037662 0.000616 12 C 0.403153 -0.052354 0.014974 0.001769 -0.003931 -0.000140 13 C -0.068105 0.027647 -0.001660 0.000545 0.000891 0.000075 14 C 0.020235 -0.010557 0.007558 0.024231 0.004136 -0.001909 15 C -0.008506 0.010024 0.002352 0.018306 -0.002395 -0.004446 16 H 0.000114 -0.000487 -0.000255 0.003472 0.000071 -0.000046 17 H -0.000405 0.000097 0.000024 0.000051 0.000000 -0.000000 18 H -0.005653 -0.000393 -0.000002 -0.000001 -0.000000 0.000000 19 H 0.583959 -0.006091 -0.000047 -0.000000 0.000001 -0.000000 20 H -0.006091 0.571476 0.007203 0.000089 -0.000204 -0.000000 21 H -0.000047 0.007203 0.530879 0.008476 0.006031 -0.000052 22 H -0.000000 0.000089 0.008476 0.612585 0.004913 -0.002648 23 O 0.000001 -0.000204 0.006031 0.004913 8.165224 0.001397 24 H -0.000000 -0.000000 -0.000052 -0.002648 0.001397 0.607226 25 H -0.000000 -0.000000 -0.000052 -0.002648 0.001397 -0.060829 25 1 C 0.406101 2 C -0.019538 3 H -0.003508 4 H -0.008711 5 H 0.007849 6 O -0.034714 7 C 0.022619 8 C -0.028173 9 C -0.003198 10 C 0.001250 11 C 0.000616 12 C -0.000140 13 C 0.000075 14 C -0.001909 15 C -0.004446 16 H -0.000046 17 H -0.000000 18 H 0.000000 19 H -0.000000 20 H -0.000000 21 H -0.000052 22 H -0.002648 23 O 0.001397 24 H -0.060829 25 H 0.607226 Mulliken charges: 1 1 C 0.165533 2 C -0.625579 3 H 0.124905 4 H 0.131839 5 H 0.131839 6 O -0.490132 7 C 0.502371 8 C 0.073061 9 C -0.020792 10 C 0.679498 11 C -0.080562 12 C -0.196971 13 C -0.058414 14 C -0.387402 15 C -0.372802 16 H 0.083500 17 H 0.087875 18 H 0.090492 19 H 0.089985 20 H 0.096103 21 H 0.132396 22 H 0.080063 23 O -0.478367 24 H 0.120780 25 H 0.120780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.407094 2 C -0.236997 6 O -0.490132 7 C 0.502371 8 C 0.153124 9 C 0.111604 10 C 0.679498 11 C 0.015541 12 C -0.106985 13 C 0.032078 14 C -0.299527 15 C -0.289302 23 O -0.478367 Electronic spatial extent (au): = 3870.0786 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6010 Y= 3.6201 Z= 0.0000 Tot= 5.1062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0075 YY= -77.3152 ZZ= -80.6292 XY= 13.5333 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3098 YY= -0.9979 ZZ= -4.3119 XY= 13.5333 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.0869 YYY= 50.9496 ZZZ= 0.0000 XYY= -32.7025 XXY= 4.3441 XXZ= 0.0000 XZZ= -3.3409 YZZ= -23.2002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -999.8699 YYYY= -3916.8097 ZZZZ= -103.9045 XXXY= -421.5963 XXXZ= -0.0000 YYYX= -352.3891 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -804.8258 XXZZ= -200.7087 YYZZ= -739.0230 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -170.8611 N-N= 7.071539833402D+02 E-N=-2.758499467536D+03 KE= 5.746413290086D+02 Symmetry A' KE= 5.535614261455D+02 Symmetry A" KE= 2.107990286306D+01 B after Tr= -0.101563 -0.000000 0.004150 Rot= 0.999998 -0.000000 0.001882 -0.000000 Ang= 0.22 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,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,10,B14,11,A13,12,D12,0 H,15,B15,10,A14,11,D13,0 H,14,B16,15,A15,10,D14,0 H,13,B17,12,A16,11,D15,0 H,12,B18,13,A17,14,D16,0 H,11,B19,12,A18,13,D17,0 H,9,B20,10,A19,11,D18,0 H,8,B21,9,A20,10,D19,0 O,7,B22,8,A21,9,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.5147839 B2=1.0924707 B3=1.09094544 B4=1.09094544 B5=1.44002603 B6=1.36018863 B7=1.48268733 B8=1.34088177 B9=1.46040093 B10=1.40220631 B11=1.38913048 B12=1.39010328 B13=1.39462192 B14=1.40393395 B15=1.08303461 B16=1.08351063 B17=1.08338283 B18=1.08333294 B19=1.08410781 B20=1.0862533 B21=1.08036921 B22=1.20719742 B23=1.0935741 B24=1.0935741 A1=109.89342684 A2=110.67797753 A3=110.67797753 A4=107.25482447 A5=122.69681043 A6=118.45372068 A7=119.49366276 A8=127.80046924 A9=118.39601528 A10=121.12262973 A11=119.95845571 A12=119.68429744 A13=118.13368997 A14=120.06283452 A15=119.7444246 A16=120.22854456 A17=120.18152189 A18=119.84124515 A19=115.92966551 A20=121.06797862 A21=123.59175522 A22=110.68497651 A23=110.68497651 D1=119.90078109 D2=-119.90078109 D3=180. D4=180. D5=0. D6=180. D7=180. D8=180. D9=180. D10=0. D11=0. D12=0. D13=180. D14=180. D15=180. D16=180. D17=180. D18=0. D19=0. D20=0. D21=60.35684064 D22=-60.35684064 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C11H12O2\BESSELMAN\25-D ec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C11H12O2 UW Bootcamp anti-ethyl trans-cinnamate\\0,1\C,-0.0472800869,0.0000000 155,0.0016740263\C,-0.2507353736,0.0000000134,1.5027323935\H,0.7173071 528,0.00000003,2.0090780229\H,-0.8066682877,0.8848055782,1.8161325598\ H,-0.8066682582,-0.8848055694,1.8161325614\O,-1.3526658431,-0.00000000 68,-0.6063087003\C,-1.5354554201,-0.0000000111,-1.9541592404\C,-0.3386 312033,0.0000000081,-2.8293583722\C,-0.4946810671,0.0000000043,-4.1611 28758\C,0.5472432709,0.0000000208,-5.1844393385\C,0.1586825472,0.00000 00131,-6.5317340677\C,1.1023332258,0.0000000279,-7.5511490475\C,2.4577 230083,0.0000000508,-7.2424328713\C,2.8620474591,0.0000000587,-5.90770 74129\C,1.9202626288,0.0000000439,-4.8914404173\H,2.2552396919,0.00000 00504,-3.8615111345\H,3.9174585978,0.0000000766,-5.6625490803\H,3.1974 157391,0.0000000625,-8.0339965317\H,0.779271037,0.0000000216,-8.585190 1883\H,-0.8978583062,-0.0000000047,-6.7746562031\H,-1.5180785048,-0.00 00000131,-4.5252769704\H,0.6453614803,0.0000000249,-2.3833134897\O,-2. 6681728852,-0.0000000303,-2.3716239269\H,0.5060290836,-0.8891807927,-0 .3131445922\H,0.5060290539,0.8891808416,-0.3131445937\\Version=ES64L-G 16RevC.01\State=1-A'\HF=-577.0124722\RMSD=3.996e-09\RMSF=3.513e-05\Dip ole=1.9896518,0.,-0.2775299\Quadrupole=-7.4593905,-3.2057808,10.665171 3,0.,4.9608579,0.\PG=CS [SG(C11H8O2),X(H4)]\\@ The archive entry for this job was punched. IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 2 hours 28 minutes 20.0 seconds. Elapsed time: 0 days 0 hours 12 minutes 23.8 seconds. File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:18:16 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/672879/Gau-22311.chk" ----------------------------------------------- C11H12O2 UW Bootcamp anti-ethyl trans-cinnamate ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0472800869,0.0000000155,0.0016740263 C,0,-0.2507353736,0.0000000134,1.5027323935 H,0,0.7173071528,0.00000003,2.0090780229 H,0,-0.8066682877,0.8848055782,1.8161325598 H,0,-0.8066682582,-0.8848055694,1.8161325614 O,0,-1.3526658431,-0.0000000068,-0.6063087003 C,0,-1.5354554201,-0.0000000111,-1.9541592404 C,0,-0.3386312033,0.0000000081,-2.8293583722 C,0,-0.4946810671,0.0000000043,-4.161128758 C,0,0.5472432709,0.0000000208,-5.1844393385 C,0,0.1586825472,0.0000000131,-6.5317340677 C,0,1.1023332258,0.0000000279,-7.5511490475 C,0,2.4577230083,0.0000000508,-7.2424328713 C,0,2.8620474591,0.0000000587,-5.9077074129 C,0,1.9202626288,0.0000000439,-4.8914404173 H,0,2.2552396919,0.0000000504,-3.8615111345 H,0,3.9174585978,0.0000000766,-5.6625490803 H,0,3.1974157391,0.0000000625,-8.0339965317 H,0,0.779271037,0.0000000216,-8.5851901883 H,0,-0.8978583062,-0.0000000047,-6.7746562031 H,0,-1.5180785048,-0.0000000131,-4.5252769704 H,0,0.6453614803,0.0000000249,-2.3833134897 O,0,-2.6681728852,-0.0000000303,-2.3716239269 H,0,0.5060290836,-0.8891807927,-0.3131445922 H,0,0.5060290539,0.8891808416,-0.3131445937 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.44 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0936 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0936 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0925 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0909 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0909 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3602 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4827 calculate D2E/DX2 analytically ! ! R10 R(7,23) 1.2072 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.3409 calculate D2E/DX2 analytically ! ! R12 R(8,22) 1.0804 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.4604 calculate D2E/DX2 analytically ! ! R14 R(9,21) 1.0863 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4022 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.4039 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3891 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.0841 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3901 calculate D2E/DX2 analytically ! ! R20 R(12,19) 1.0833 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3946 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.0834 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3856 calculate D2E/DX2 analytically ! ! R24 R(14,17) 1.0835 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.2548 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 110.685 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 110.685 calculate D2E/DX2 analytically ! ! A4 A(6,1,24) 109.7011 calculate D2E/DX2 analytically ! ! A5 A(6,1,25) 109.7011 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 108.7991 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8934 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.678 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.678 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.5662 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.5662 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.3963 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 122.6968 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 118.4537 calculate D2E/DX2 analytically ! ! A15 A(6,7,23) 117.9545 calculate D2E/DX2 analytically ! ! A16 A(8,7,23) 123.5918 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 119.4937 calculate D2E/DX2 analytically ! ! A18 A(7,8,22) 119.4384 calculate D2E/DX2 analytically ! ! A19 A(9,8,22) 121.068 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 127.8005 calculate D2E/DX2 analytically ! ! A21 A(8,9,21) 116.2699 calculate D2E/DX2 analytically ! ! A22 A(10,9,21) 115.9297 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 118.396 calculate D2E/DX2 analytically ! ! A24 A(9,10,15) 123.4703 calculate D2E/DX2 analytically ! ! A25 A(11,10,15) 118.1337 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 121.1226 calculate D2E/DX2 analytically ! ! A27 A(10,11,20) 119.0361 calculate D2E/DX2 analytically ! ! A28 A(12,11,20) 119.8412 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 119.9585 calculate D2E/DX2 analytically ! ! A30 A(11,12,19) 119.86 calculate D2E/DX2 analytically ! ! A31 A(13,12,19) 120.1815 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 119.6843 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 120.2285 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 120.0872 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 120.3254 calculate D2E/DX2 analytically ! ! A36 A(13,14,17) 119.9301 calculate D2E/DX2 analytically ! ! A37 A(15,14,17) 119.7444 calculate D2E/DX2 analytically ! ! A38 A(10,15,14) 120.7755 calculate D2E/DX2 analytically ! ! A39 A(10,15,16) 120.0628 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 119.1617 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.0992 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.0992 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,3) 60.3568 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,4) -179.7424 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,5) -59.5439 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,3) -60.3568 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,4) 59.5439 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,5) 179.7424 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(24,1,6,7) -59.729 calculate D2E/DX2 analytically ! ! D12 D(25,1,6,7) 59.729 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,23) 180.0 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,22) 0.0 calculate D2E/DX2 analytically ! ! D17 D(23,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(23,7,8,22) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,8,9,10) -180.0 calculate D2E/DX2 analytically ! ! D20 D(7,8,9,21) 0.0 calculate D2E/DX2 analytically ! ! D21 D(22,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(22,8,9,21) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,9,10,15) 0.0 calculate D2E/DX2 analytically ! ! D25 D(21,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D26 D(21,9,10,15) 180.0 calculate D2E/DX2 analytically ! ! D27 D(9,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D28 D(9,10,11,20) 0.0 calculate D2E/DX2 analytically ! ! D29 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(15,10,11,20) 180.0 calculate D2E/DX2 analytically ! ! D31 D(9,10,15,14) 180.0 calculate D2E/DX2 analytically ! ! D32 D(9,10,15,16) 0.0 calculate D2E/DX2 analytically ! ! D33 D(11,10,15,14) 0.0 calculate D2E/DX2 analytically ! ! D34 D(11,10,15,16) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,19) 180.0 calculate D2E/DX2 analytically ! ! D37 D(20,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D38 D(20,11,12,19) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,18) 180.0 calculate D2E/DX2 analytically ! ! D41 D(19,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D42 D(19,12,13,18) 0.0 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,17) 180.0 calculate D2E/DX2 analytically ! ! D45 D(18,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D46 D(18,13,14,17) 0.0 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,10) 0.0 calculate D2E/DX2 analytically ! ! D48 D(13,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D49 D(17,14,15,10) 180.0 calculate D2E/DX2 analytically ! ! D50 D(17,14,15,16) 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 -0.047280 0.000000 0.001674 2 6 0 -0.250735 0.000000 1.502732 3 1 0 0.717307 0.000000 2.009078 4 1 0 -0.806668 0.884806 1.816133 5 1 0 -0.806668 -0.884806 1.816133 6 8 0 -1.352666 -0.000000 -0.606309 7 6 0 -1.535455 -0.000000 -1.954159 8 6 0 -0.338631 0.000000 -2.829358 9 6 0 -0.494681 0.000000 -4.161129 10 6 0 0.547243 0.000000 -5.184439 11 6 0 0.158683 0.000000 -6.531734 12 6 0 1.102333 0.000000 -7.551149 13 6 0 2.457723 0.000000 -7.242433 14 6 0 2.862047 0.000000 -5.907707 15 6 0 1.920263 0.000000 -4.891440 16 1 0 2.255240 0.000000 -3.861511 17 1 0 3.917459 0.000000 -5.662549 18 1 0 3.197416 0.000000 -8.033997 19 1 0 0.779271 0.000000 -8.585190 20 1 0 -0.897858 -0.000000 -6.774656 21 1 0 -1.518079 -0.000000 -4.525277 22 1 0 0.645361 0.000000 -2.383313 23 8 0 -2.668173 -0.000000 -2.371624 24 1 0 0.506029 -0.889181 -0.313145 25 1 0 0.506029 0.889181 -0.313145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514784 0.000000 3 H 2.148084 1.092471 0.000000 4 H 2.156806 1.090945 1.772741 0.000000 5 H 2.156806 1.090945 1.772741 1.769611 0.000000 6 O 1.440026 2.379560 3.335421 2.636137 2.636137 7 C 2.457631 3.687900 4.558749 3.940699 3.940699 8 C 2.845985 4.332982 4.952320 4.752107 4.752107 9 C 4.186776 5.669112 6.288113 6.050444 6.050444 10 C 5.220079 6.734615 7.195527 7.184982 7.184982 11 C 6.536654 8.044891 8.559061 8.449950 8.449950 12 C 7.639813 9.154429 9.567977 9.600684 9.600684 13 C 7.664993 9.154980 9.413793 9.669371 9.669371 14 C 6.586727 8.037664 8.202158 8.596514 8.596514 15 C 5.273878 6.752679 7.004588 7.294557 7.294557 16 H 4.497310 5.920728 6.068695 6.511052 6.511052 17 H 6.913941 8.289457 8.312330 8.889934 8.889934 18 H 8.666029 10.140954 10.344771 10.669612 10.669612 19 H 8.626553 10.140370 10.594449 10.558674 10.558674 20 H 6.829505 8.302646 8.930999 8.636715 8.636715 21 H 4.759888 6.159793 6.906138 6.442240 6.442240 22 H 2.483529 3.988025 4.392981 4.530631 4.530631 23 O 3.535763 4.566688 5.536427 4.667482 4.667482 24 H 1.093574 2.158876 2.495596 3.066598 2.501403 25 H 1.093574 2.158876 2.495596 2.501403 3.066598 6 7 8 9 10 6 O 0.000000 7 C 1.360189 0.000000 8 C 2.443403 1.482687 0.000000 9 C 3.656895 2.440067 1.340882 0.000000 10 C 4.956706 3.843481 2.516184 1.460401 0.000000 11 C 6.115132 4.881014 3.735627 2.458994 1.402206 12 C 7.365991 6.187425 4.936769 3.747358 2.430934 13 C 7.652268 6.626561 5.224445 4.267449 2.808072 14 C 6.772639 5.913423 4.440786 3.783935 2.425167 15 C 5.392070 4.535373 3.058559 2.522956 1.403934 16 H 4.859354 4.243508 2.791685 2.766195 2.160414 17 H 7.303409 6.594424 5.112853 4.660605 3.403959 18 H 8.710556 7.704836 6.292208 5.350765 3.891451 19 H 8.258796 7.023427 5.863387 4.603832 3.408657 20 H 6.185092 4.862481 3.984735 2.644443 2.148746 21 H 3.922458 2.571176 2.065729 1.086253 2.167960 22 H 2.673922 2.222642 1.080369 2.111948 2.802844 23 O 2.201567 1.207197 2.374086 2.815385 4.272099 24 H 2.081186 2.766086 2.799183 4.074193 4.951955 25 H 2.081186 2.766086 2.799183 4.074193 4.951955 11 12 13 14 15 11 C 0.000000 12 C 1.389130 0.000000 13 C 2.406383 1.390103 0.000000 14 C 2.774453 2.407799 1.394622 0.000000 15 C 2.407016 2.782635 2.411644 1.385553 0.000000 16 H 3.394944 3.865569 3.386980 2.134276 1.083035 17 H 3.857963 3.389947 2.151014 1.083511 2.140888 18 H 3.389792 2.150003 1.083383 2.152575 3.392164 19 H 2.145183 1.083333 2.149465 3.392178 3.865960 20 H 1.084108 2.145625 3.388029 3.858561 3.389441 21 H 2.614842 4.002806 4.815593 4.593105 3.457783 22 H 4.176871 5.188000 5.186106 4.163538 2.813552 23 O 5.029675 6.406574 7.071039 6.564086 5.234808 24 H 6.291434 7.316757 7.253605 6.135193 4.873550 25 H 6.291434 7.316757 7.253605 6.135193 4.873550 16 17 18 19 20 16 H 0.000000 17 H 2.450859 0.000000 18 H 4.277538 2.478351 0.000000 19 H 4.948902 4.288362 2.480169 0.000000 20 H 4.292836 4.942070 4.284531 2.467954 0.000000 21 H 3.831255 5.553238 5.877670 4.664838 2.333320 22 H 2.185584 4.632495 6.200258 6.203322 4.654613 23 O 5.143905 7.362115 8.152766 7.105862 4.745599 24 H 4.054785 6.406608 8.224704 8.324184 6.671782 25 H 4.054785 6.406608 8.224704 8.324184 6.671782 21 22 23 24 25 21 H 0.000000 22 H 3.044418 0.000000 23 O 2.441503 3.313555 0.000000 24 H 4.757070 2.257356 3.886327 0.000000 25 H 4.757070 2.257356 3.886327 1.778362 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944096 -2.895581 -0.000000 2 6 0 -2.689821 -4.214089 -0.000000 3 1 0 -3.766998 -4.031931 -0.000000 4 1 0 -2.436594 -4.799886 -0.884806 5 1 0 -2.436594 -4.799886 0.884806 6 8 0 -0.536788 -3.200801 -0.000000 7 6 0 0.423898 -2.237891 -0.000000 8 6 0 0.000000 -0.817091 -0.000000 9 6 0 0.929665 0.149184 0.000000 10 6 0 0.718702 1.594267 0.000000 11 6 0 1.842931 2.432296 0.000000 12 6 0 1.707879 3.814846 0.000000 13 6 0 0.441728 4.388647 0.000000 14 6 0 -0.687455 3.570162 0.000000 15 6 0 -0.551985 2.191247 0.000000 16 1 0 -1.441613 1.573570 0.000000 17 1 0 -1.676261 4.013170 0.000000 18 1 0 0.331319 5.466389 0.000000 19 1 0 2.590505 4.443003 0.000000 20 1 0 2.831285 1.986823 0.000000 21 1 0 1.964934 -0.179698 0.000000 22 1 0 -1.053413 -0.577262 -0.000000 23 8 0 1.578475 -2.590422 -0.000000 24 1 0 -2.194375 -2.310242 0.889181 25 1 0 -2.194375 -2.310242 -0.889181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9828223 0.3134362 0.2715752 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 707.1539833402 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.60D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 8.48D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/672879/Gau-22311.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") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -577.012472196 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 421 NBasis= 423 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 421 NOA= 47 NOB= 47 NVA= 374 NVB= 374 **** Warning!!: The largest alpha MO coefficient is 0.16780263D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 72. 72 vectors produced by pass 0 Test12= 2.44D-14 1.39D-09 XBig12= 3.05D+02 1.43D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.44D-14 1.39D-09 XBig12= 5.31D+01 1.10D+00. 72 vectors produced by pass 2 Test12= 2.44D-14 1.39D-09 XBig12= 7.52D-01 9.91D-02. 72 vectors produced by pass 3 Test12= 2.44D-14 1.39D-09 XBig12= 5.31D-03 7.78D-03. 72 vectors produced by pass 4 Test12= 2.44D-14 1.39D-09 XBig12= 1.44D-05 2.88D-04. 67 vectors produced by pass 5 Test12= 2.44D-14 1.39D-09 XBig12= 2.18D-08 1.62D-05. 28 vectors produced by pass 6 Test12= 2.44D-14 1.39D-09 XBig12= 2.20D-11 3.44D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.39D-09 XBig12= 2.29D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.68D-15 Solved reduced A of dimension 458 with 72 vectors. Isotropic polarizability for W= 0.000000 151.55 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") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16207 -19.09790 -10.29830 -10.24026 -10.20296 Alpha occ. eigenvalues -- -10.20252 -10.19369 -10.19281 -10.19251 -10.19169 Alpha occ. eigenvalues -- -10.19044 -10.19038 -10.17408 -1.09670 -1.01625 Alpha occ. eigenvalues -- -0.88281 -0.81919 -0.78296 -0.76874 -0.75801 Alpha occ. eigenvalues -- -0.66591 -0.65162 -0.62837 -0.60383 -0.56185 Alpha occ. eigenvalues -- -0.53728 -0.52549 -0.50114 -0.48170 -0.47614 Alpha occ. eigenvalues -- -0.45488 -0.44426 -0.44076 -0.42936 -0.40955 Alpha occ. eigenvalues -- -0.40628 -0.39728 -0.39641 -0.37628 -0.37375 Alpha occ. eigenvalues -- -0.36045 -0.34510 -0.32435 -0.29740 -0.27601 Alpha occ. eigenvalues -- -0.27585 -0.24982 Alpha virt. eigenvalues -- -0.08377 -0.03115 -0.00872 -0.00111 0.00214 Alpha virt. eigenvalues -- 0.01258 0.02116 0.03008 0.03311 0.03620 Alpha virt. eigenvalues -- 0.04914 0.05095 0.05220 0.05859 0.06483 Alpha virt. eigenvalues -- 0.06939 0.07367 0.07735 0.08453 0.08842 Alpha virt. eigenvalues -- 0.09442 0.09706 0.10075 0.11037 0.12248 Alpha virt. eigenvalues -- 0.12376 0.12477 0.13000 0.13836 0.14244 Alpha virt. eigenvalues -- 0.14712 0.14959 0.15127 0.15224 0.15984 Alpha virt. eigenvalues -- 0.16543 0.17284 0.18043 0.18308 0.18753 Alpha virt. eigenvalues -- 0.19066 0.19294 0.19679 0.20065 0.20153 Alpha virt. eigenvalues -- 0.20294 0.20950 0.21799 0.21904 0.22223 Alpha virt. eigenvalues -- 0.22786 0.23335 0.23653 0.24418 0.24892 Alpha virt. eigenvalues -- 0.25956 0.26373 0.27074 0.29026 0.29096 Alpha virt. eigenvalues -- 0.29619 0.30060 0.30671 0.30944 0.31153 Alpha virt. eigenvalues -- 0.31806 0.32763 0.33733 0.34039 0.34667 Alpha virt. eigenvalues -- 0.35355 0.36082 0.37146 0.38993 0.39471 Alpha virt. eigenvalues -- 0.39550 0.42969 0.44247 0.44980 0.45514 Alpha virt. eigenvalues -- 0.47604 0.48098 0.48675 0.48866 0.50128 Alpha virt. eigenvalues -- 0.50196 0.51510 0.51908 0.52180 0.52203 Alpha virt. eigenvalues -- 0.52679 0.53945 0.54052 0.55070 0.55533 Alpha virt. eigenvalues -- 0.55702 0.55766 0.58400 0.58713 0.59323 Alpha virt. eigenvalues -- 0.59763 0.60537 0.60731 0.61787 0.62917 Alpha virt. eigenvalues -- 0.62934 0.63821 0.63888 0.65246 0.65919 Alpha virt. eigenvalues -- 0.66890 0.67399 0.67630 0.68245 0.69736 Alpha virt. eigenvalues -- 0.70587 0.71905 0.71925 0.72409 0.74383 Alpha virt. eigenvalues -- 0.74431 0.75401 0.76866 0.77826 0.78565 Alpha virt. eigenvalues -- 0.78621 0.79510 0.79922 0.80781 0.81976 Alpha virt. eigenvalues -- 0.82525 0.83477 0.83527 0.84137 0.84313 Alpha virt. eigenvalues -- 0.85584 0.86064 0.87263 0.89487 0.90914 Alpha virt. eigenvalues -- 0.92674 0.93844 0.94045 0.95121 0.98479 Alpha virt. eigenvalues -- 1.00827 1.02036 1.03545 1.05426 1.06111 Alpha virt. eigenvalues -- 1.07522 1.08269 1.09893 1.11726 1.12419 Alpha virt. eigenvalues -- 1.13087 1.13796 1.15550 1.17143 1.17207 Alpha virt. eigenvalues -- 1.18480 1.19106 1.20420 1.21852 1.22237 Alpha virt. eigenvalues -- 1.22715 1.24706 1.24828 1.25016 1.28236 Alpha virt. eigenvalues -- 1.30463 1.31194 1.31322 1.31846 1.32960 Alpha virt. eigenvalues -- 1.33344 1.35505 1.36742 1.37626 1.38807 Alpha virt. eigenvalues -- 1.44816 1.44845 1.45998 1.46818 1.48174 Alpha virt. eigenvalues -- 1.49674 1.53198 1.53417 1.55424 1.56328 Alpha virt. eigenvalues -- 1.58644 1.58649 1.59586 1.63271 1.65671 Alpha virt. eigenvalues -- 1.66460 1.66976 1.70613 1.70943 1.71685 Alpha virt. eigenvalues -- 1.73002 1.75622 1.75986 1.76880 1.78724 Alpha virt. eigenvalues -- 1.81431 1.86656 1.86888 1.88417 1.89398 Alpha virt. eigenvalues -- 1.92343 1.94514 1.98781 1.99258 2.06116 Alpha virt. eigenvalues -- 2.08753 2.12714 2.13092 2.16295 2.19393 Alpha virt. eigenvalues -- 2.19515 2.20716 2.21562 2.21953 2.26677 Alpha virt. eigenvalues -- 2.28738 2.32400 2.32787 2.33591 2.37959 Alpha virt. eigenvalues -- 2.38017 2.42800 2.44641 2.47404 2.50005 Alpha virt. eigenvalues -- 2.55793 2.57698 2.59481 2.62486 2.62826 Alpha virt. eigenvalues -- 2.65717 2.66310 2.66464 2.66904 2.70306 Alpha virt. eigenvalues -- 2.72107 2.72419 2.73425 2.73590 2.75713 Alpha virt. eigenvalues -- 2.76222 2.77601 2.80047 2.80991 2.82365 Alpha virt. eigenvalues -- 2.82656 2.83714 2.85479 2.88275 2.91436 Alpha virt. eigenvalues -- 2.92297 2.95968 2.96204 2.99752 3.05739 Alpha virt. eigenvalues -- 3.08663 3.08666 3.10772 3.11733 3.12057 Alpha virt. eigenvalues -- 3.16822 3.17385 3.20184 3.21677 3.23737 Alpha virt. eigenvalues -- 3.24682 3.24872 3.27032 3.27777 3.28299 Alpha virt. eigenvalues -- 3.28345 3.28888 3.29315 3.32713 3.34094 Alpha virt. eigenvalues -- 3.34639 3.34714 3.38317 3.40239 3.40780 Alpha virt. eigenvalues -- 3.40998 3.43196 3.45210 3.45583 3.46966 Alpha virt. eigenvalues -- 3.47321 3.48708 3.49032 3.52251 3.52333 Alpha virt. eigenvalues -- 3.54439 3.55999 3.56033 3.57540 3.58257 Alpha virt. eigenvalues -- 3.60024 3.60596 3.61617 3.62461 3.64910 Alpha virt. eigenvalues -- 3.68047 3.71032 3.71421 3.72022 3.74328 Alpha virt. eigenvalues -- 3.75134 3.75496 3.78292 3.83357 3.85090 Alpha virt. eigenvalues -- 3.86121 3.88403 3.91750 3.92378 3.93874 Alpha virt. eigenvalues -- 3.95408 3.96405 4.00382 4.07117 4.11700 Alpha virt. eigenvalues -- 4.13713 4.15685 4.18657 4.22627 4.22636 Alpha virt. eigenvalues -- 4.25192 4.40986 4.48994 4.53199 4.56824 Alpha virt. eigenvalues -- 4.64993 4.78710 4.80945 5.01943 5.07703 Alpha virt. eigenvalues -- 5.10247 5.28592 5.30175 5.42211 5.83983 Alpha virt. eigenvalues -- 6.14728 6.80424 6.90671 6.94978 7.04033 Alpha virt. eigenvalues -- 7.05400 7.10859 7.25649 7.26584 7.47107 Alpha virt. eigenvalues -- 7.58753 23.66593 23.87511 23.91427 23.98795 Alpha virt. eigenvalues -- 24.01322 24.02164 24.05552 24.08905 24.12458 Alpha virt. eigenvalues -- 24.14118 24.23289 50.02146 50.07694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087831 0.094652 -0.039673 -0.025913 -0.025913 0.075258 2 C 0.094652 5.378636 0.398583 0.409802 0.409802 -0.008675 3 H -0.039673 0.398583 0.560155 -0.027415 -0.027415 0.011535 4 H -0.025913 0.409802 -0.027415 0.547537 -0.028719 -0.001854 5 H -0.025913 0.409802 -0.027415 -0.028719 0.547537 -0.001854 6 O 0.075258 -0.008675 0.011535 -0.001854 -0.001854 8.341089 7 C -0.304984 0.096701 0.000380 0.001271 0.001271 0.141624 8 C 0.154813 -0.132131 0.005724 -0.004859 -0.004859 -0.048180 9 C -0.023980 -0.011831 0.000055 -0.000400 -0.000400 0.041780 10 C 0.007180 0.030307 0.000192 -0.000329 -0.000329 -0.017583 11 C 0.027556 0.008732 -0.000003 -0.000013 -0.000013 -0.007256 12 C -0.002509 -0.001252 -0.000000 0.000001 0.000001 0.001604 13 C 0.002977 0.000865 0.000000 -0.000001 -0.000001 -0.000566 14 C -0.013505 -0.004805 -0.000005 -0.000002 -0.000002 0.005059 15 C -0.012775 -0.016936 -0.000023 0.000019 0.000019 0.018499 16 H 0.001277 0.000299 0.000000 -0.000000 -0.000000 -0.000024 17 H -0.000014 -0.000002 0.000000 -0.000000 -0.000000 0.000000 18 H -0.000002 -0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000002 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000060 -0.000004 0.000000 -0.000000 -0.000000 -0.000009 21 H 0.000035 -0.000295 -0.000000 0.000000 0.000000 -0.000418 22 H 0.009134 0.010415 -0.000029 -0.000010 -0.000010 -0.002335 23 O 0.010878 0.001794 0.000051 -0.000090 -0.000090 0.011868 24 H 0.406101 -0.019538 -0.003508 0.007849 -0.008711 -0.034714 25 H 0.406101 -0.019538 -0.003508 -0.008711 0.007849 -0.034714 7 8 9 10 11 12 1 C -0.304984 0.154813 -0.023980 0.007180 0.027556 -0.002509 2 C 0.096701 -0.132131 -0.011831 0.030307 0.008732 -0.001252 3 H 0.000380 0.005724 0.000055 0.000192 -0.000003 -0.000000 4 H 0.001271 -0.004859 -0.000400 -0.000329 -0.000013 0.000001 5 H 0.001271 -0.004859 -0.000400 -0.000329 -0.000013 0.000001 6 O 0.141624 -0.048180 0.041780 -0.017583 -0.007256 0.001604 7 C 5.987907 -0.014988 -0.320218 -0.031969 0.062524 -0.061792 8 C -0.014988 5.376721 0.835917 -0.344019 -0.088754 -0.041944 9 C -0.320218 0.835917 5.800174 -0.083975 -1.222480 0.325125 10 C -0.031969 -0.344019 -0.083975 5.416371 0.334406 0.122377 11 C 0.062524 -0.088754 -1.222480 0.334406 7.849150 -0.730055 12 C -0.061792 -0.041944 0.325125 0.122377 -0.730055 5.859539 13 C 0.016877 0.013531 -0.207237 -0.327496 0.637323 0.060278 14 C -0.179886 -0.329575 0.016070 0.469732 -1.082626 0.839884 15 C -0.121706 0.341882 0.557949 -0.166235 -0.213808 -0.476891 16 H -0.000418 -0.001292 -0.011673 -0.038978 0.028761 -0.007792 17 H 0.000024 0.001111 0.002043 0.026800 0.000619 0.016255 18 H 0.000005 -0.000004 -0.000586 -0.002752 0.022589 -0.069187 19 H -0.000001 0.000135 0.002761 0.016340 -0.027877 0.403153 20 H 0.000863 -0.001134 -0.017822 -0.070352 0.445966 -0.052354 21 H -0.053270 -0.002124 0.419216 -0.064235 -0.006732 0.014974 22 H -0.076461 0.365830 -0.044678 -0.014715 0.003658 0.001769 23 O 0.308637 -0.098515 -0.028622 0.057264 0.037662 -0.003931 24 H 0.022619 -0.028173 -0.003198 0.001250 0.000616 -0.000140 25 H 0.022619 -0.028173 -0.003198 0.001250 0.000616 -0.000140 13 14 15 16 17 18 1 C 0.002977 -0.013505 -0.012775 0.001277 -0.000014 -0.000002 2 C 0.000865 -0.004805 -0.016936 0.000299 -0.000002 -0.000000 3 H 0.000000 -0.000005 -0.000023 0.000000 0.000000 0.000000 4 H -0.000001 -0.000002 0.000019 -0.000000 -0.000000 0.000000 5 H -0.000001 -0.000002 0.000019 -0.000000 -0.000000 0.000000 6 O -0.000566 0.005059 0.018499 -0.000024 0.000000 0.000000 7 C 0.016877 -0.179886 -0.121706 -0.000418 0.000024 0.000005 8 C 0.013531 -0.329575 0.341882 -0.001292 0.001111 -0.000004 9 C -0.207237 0.016070 0.557949 -0.011673 0.002043 -0.000586 10 C -0.327496 0.469732 -0.166235 -0.038978 0.026800 -0.002752 11 C 0.637323 -1.082626 -0.213808 0.028761 0.000619 0.022589 12 C 0.060278 0.839884 -0.476891 -0.007792 0.016255 -0.069187 13 C 5.310601 -0.001834 0.201653 0.020911 -0.062246 0.433310 14 C -0.001834 8.448400 -2.036850 -0.107690 0.397782 -0.074531 15 C 0.201653 -2.036850 7.867466 0.436380 -0.045045 0.028316 16 H 0.020911 -0.107690 0.436380 0.600905 -0.006562 -0.000425 17 H -0.062246 0.397782 -0.045045 -0.006562 0.587117 -0.005523 18 H 0.433310 -0.074531 0.028316 -0.000425 -0.005523 0.584347 19 H -0.068105 0.020235 -0.008506 0.000114 -0.000405 -0.005653 20 H 0.027647 -0.010557 0.010024 -0.000487 0.000097 -0.000393 21 H -0.001660 0.007558 0.002352 -0.000255 0.000024 -0.000002 22 H 0.000545 0.024231 0.018306 0.003472 0.000051 -0.000001 23 O 0.000891 0.004136 -0.002395 0.000071 0.000000 -0.000000 24 H 0.000075 -0.001909 -0.004446 -0.000046 -0.000000 0.000000 25 H 0.000075 -0.001909 -0.004446 -0.000046 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000002 -0.000060 0.000035 0.009134 0.010878 0.406101 2 C 0.000000 -0.000004 -0.000295 0.010415 0.001794 -0.019538 3 H -0.000000 0.000000 -0.000000 -0.000029 0.000051 -0.003508 4 H 0.000000 -0.000000 0.000000 -0.000010 -0.000090 0.007849 5 H 0.000000 -0.000000 0.000000 -0.000010 -0.000090 -0.008711 6 O 0.000000 -0.000009 -0.000418 -0.002335 0.011868 -0.034714 7 C -0.000001 0.000863 -0.053270 -0.076461 0.308637 0.022619 8 C 0.000135 -0.001134 -0.002124 0.365830 -0.098515 -0.028173 9 C 0.002761 -0.017822 0.419216 -0.044678 -0.028622 -0.003198 10 C 0.016340 -0.070352 -0.064235 -0.014715 0.057264 0.001250 11 C -0.027877 0.445966 -0.006732 0.003658 0.037662 0.000616 12 C 0.403153 -0.052354 0.014974 0.001769 -0.003931 -0.000140 13 C -0.068105 0.027647 -0.001660 0.000545 0.000891 0.000075 14 C 0.020235 -0.010557 0.007558 0.024231 0.004136 -0.001909 15 C -0.008506 0.010024 0.002352 0.018306 -0.002395 -0.004446 16 H 0.000114 -0.000487 -0.000255 0.003472 0.000071 -0.000046 17 H -0.000405 0.000097 0.000024 0.000051 0.000000 -0.000000 18 H -0.005653 -0.000393 -0.000002 -0.000001 -0.000000 0.000000 19 H 0.583959 -0.006091 -0.000047 -0.000000 0.000001 -0.000000 20 H -0.006091 0.571476 0.007203 0.000089 -0.000204 -0.000000 21 H -0.000047 0.007203 0.530879 0.008476 0.006031 -0.000052 22 H -0.000000 0.000089 0.008476 0.612585 0.004913 -0.002648 23 O 0.000001 -0.000204 0.006031 0.004913 8.165225 0.001397 24 H -0.000000 -0.000000 -0.000052 -0.002648 0.001397 0.607226 25 H -0.000000 -0.000000 -0.000052 -0.002648 0.001397 -0.060829 25 1 C 0.406101 2 C -0.019538 3 H -0.003508 4 H -0.008711 5 H 0.007849 6 O -0.034714 7 C 0.022619 8 C -0.028173 9 C -0.003198 10 C 0.001250 11 C 0.000616 12 C -0.000140 13 C 0.000075 14 C -0.001909 15 C -0.004446 16 H -0.000046 17 H -0.000000 18 H 0.000000 19 H -0.000000 20 H -0.000000 21 H -0.000052 22 H -0.002648 23 O 0.001397 24 H -0.060829 25 H 0.607226 Mulliken charges: 1 1 C 0.165533 2 C -0.625579 3 H 0.124905 4 H 0.131839 5 H 0.131839 6 O -0.490132 7 C 0.502371 8 C 0.073061 9 C -0.020793 10 C 0.679498 11 C -0.080562 12 C -0.196970 13 C -0.058414 14 C -0.387402 15 C -0.372801 16 H 0.083500 17 H 0.087875 18 H 0.090492 19 H 0.089985 20 H 0.096103 21 H 0.132396 22 H 0.080063 23 O -0.478368 24 H 0.120780 25 H 0.120780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.407094 2 C -0.236997 6 O -0.490132 7 C 0.502371 8 C 0.153125 9 C 0.111603 10 C 0.679498 11 C 0.015541 12 C -0.106985 13 C 0.032079 14 C -0.299527 15 C -0.289301 23 O -0.478368 APT charges: 1 1 C 0.526388 2 C 0.045752 3 H -0.013789 4 H -0.003456 5 H -0.003456 6 O -1.008033 7 C 1.617770 8 C -0.556713 9 C 0.371605 10 C -0.100581 11 C -0.014020 12 C -0.035446 13 C -0.035513 14 C -0.067126 15 C -0.033023 16 H 0.038687 17 H 0.030905 18 H 0.036602 19 H 0.031836 20 H 0.045382 21 H 0.058819 22 H 0.044919 23 O -0.884970 24 H -0.046269 25 H -0.046269 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.433850 2 C 0.025051 6 O -1.008033 7 C 1.617770 8 C -0.511794 9 C 0.430424 10 C -0.100581 11 C 0.031362 12 C -0.003610 13 C 0.001089 14 C -0.036221 15 C 0.005664 23 O -0.884970 Electronic spatial extent (au): = 3870.0786 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6010 Y= 3.6201 Z= 0.0000 Tot= 5.1062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0075 YY= -77.3152 ZZ= -80.6292 XY= 13.5333 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3098 YY= -0.9979 ZZ= -4.3119 XY= 13.5333 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.0869 YYY= 50.9497 ZZZ= 0.0000 XYY= -32.7024 XXY= 4.3441 XXZ= 0.0000 XZZ= -3.3409 YZZ= -23.2002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -999.8700 YYYY= -3916.8098 ZZZZ= -103.9045 XXXY= -421.5964 XXXZ= -0.0000 YYYX= -352.3892 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -804.8260 XXZZ= -200.7087 YYZZ= -739.0231 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -170.8611 N-N= 7.071539833402D+02 E-N=-2.758499458418D+03 KE= 5.746413251995D+02 Symmetry A' KE= 5.535614234571D+02 Symmetry A" KE= 2.107990174241D+01 Exact polarizability: 146.706 20.440 225.333 -0.000 -0.000 82.600 Approx polarizability: 236.373 15.757 311.554 -0.000 -0.000 129.702 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 --- -0.6735 -0.0004 -0.0003 -0.0002 2.9289 5.8237 Low frequencies --- 16.6701 63.9802 70.9365 Diagonal vibrational polarizability: 12.3672494 25.8284829 122.7988573 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 -- 16.6309 63.9705 70.9365 Red. masses -- 3.7813 2.9813 4.1995 Frc consts -- 0.0006 0.0072 0.0125 IR Inten -- 1.0840 0.0521 0.9855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.11 0.02 0.17 -0.00 2 6 -0.00 0.00 0.20 -0.00 0.00 -0.16 -0.13 0.26 0.00 3 1 -0.00 0.00 0.30 -0.00 0.00 -0.21 -0.11 0.38 0.00 4 1 -0.08 -0.03 0.20 0.06 0.16 -0.25 -0.20 0.23 -0.00 5 1 0.08 0.03 0.20 -0.06 -0.16 -0.25 -0.20 0.23 0.00 6 8 0.00 0.00 -0.04 -0.00 0.00 0.18 -0.01 0.03 -0.00 7 6 0.00 -0.00 -0.09 0.00 -0.00 0.07 0.07 -0.04 -0.00 8 6 0.00 -0.00 -0.09 0.00 -0.00 0.13 0.15 -0.03 -0.00 9 6 0.00 -0.00 -0.03 0.00 -0.00 -0.16 0.15 -0.03 0.00 10 6 0.00 -0.00 -0.01 0.00 -0.00 -0.11 0.07 -0.04 0.00 11 6 -0.00 0.00 0.19 0.00 0.00 -0.04 0.00 0.05 0.00 12 6 -0.00 0.00 0.23 -0.00 0.00 0.08 -0.11 0.04 -0.00 13 6 -0.00 -0.00 0.04 -0.00 -0.00 0.10 -0.16 -0.06 -0.00 14 6 -0.00 -0.00 -0.17 -0.00 -0.00 -0.01 -0.09 -0.15 -0.00 15 6 -0.00 -0.00 -0.20 0.00 -0.00 -0.12 0.02 -0.14 0.00 16 1 0.00 -0.00 -0.38 0.00 -0.00 -0.22 0.07 -0.20 0.00 17 1 -0.00 -0.00 -0.32 -0.00 -0.00 -0.02 -0.13 -0.23 -0.00 18 1 -0.00 -0.00 0.06 -0.00 -0.00 0.18 -0.24 -0.07 -0.00 19 1 -0.00 0.00 0.39 -0.00 0.00 0.15 -0.16 0.11 -0.00 20 1 -0.00 0.00 0.33 0.00 0.00 -0.05 0.04 0.13 0.00 21 1 0.00 0.00 0.03 0.00 0.00 -0.42 0.16 0.00 0.00 22 1 0.00 0.00 -0.13 0.00 0.00 0.45 0.16 0.01 -0.00 23 8 0.00 -0.00 -0.13 0.00 -0.00 -0.06 0.05 -0.12 -0.00 24 1 0.09 0.03 0.09 -0.07 -0.14 0.19 0.08 0.20 -0.00 25 1 -0.09 -0.03 0.09 0.07 0.14 0.19 0.08 0.20 0.00 4 5 6 A" A" A" Frequencies -- 77.6599 117.7757 142.0174 Red. masses -- 2.8505 2.7358 3.1654 Frc consts -- 0.0101 0.0224 0.0376 IR Inten -- 1.9912 0.1870 0.3370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.00 0.00 0.14 -0.00 0.00 -0.13 2 6 -0.00 0.00 0.11 -0.00 0.00 -0.01 0.00 -0.00 0.10 3 1 -0.00 0.00 -0.09 -0.00 0.00 0.32 0.00 -0.00 0.16 4 1 0.12 -0.24 0.30 -0.24 0.24 -0.24 -0.07 -0.12 0.15 5 1 -0.12 0.24 0.30 0.24 -0.24 -0.24 0.07 0.12 0.15 6 8 -0.00 0.00 0.08 0.00 -0.00 -0.19 -0.00 0.00 -0.21 7 6 0.00 -0.00 0.02 0.00 -0.00 0.01 -0.00 0.00 0.06 8 6 0.00 -0.00 -0.13 0.00 -0.00 -0.08 0.00 0.00 0.32 9 6 0.00 -0.00 -0.16 0.00 -0.00 -0.06 0.00 0.00 -0.03 10 6 0.00 -0.00 -0.13 -0.00 -0.00 -0.08 0.00 0.00 -0.02 11 6 0.00 0.00 -0.08 -0.00 -0.00 -0.06 0.00 0.00 -0.03 12 6 -0.00 0.00 0.06 -0.00 -0.00 0.02 -0.00 0.00 0.01 13 6 -0.00 -0.00 0.16 -0.00 -0.00 0.08 -0.00 -0.00 0.01 14 6 -0.00 -0.00 0.09 -0.00 -0.00 0.03 -0.00 -0.00 -0.02 15 6 0.00 -0.00 -0.05 -0.00 -0.00 -0.05 0.00 -0.00 -0.04 16 1 0.00 -0.00 -0.08 -0.00 -0.00 -0.06 0.00 -0.00 -0.10 17 1 -0.00 -0.00 0.16 -0.00 -0.00 0.08 -0.00 -0.00 -0.05 18 1 -0.00 -0.00 0.28 -0.00 -0.00 0.15 -0.00 -0.00 0.03 19 1 -0.00 0.00 0.10 -0.00 0.00 0.04 -0.00 0.00 0.02 20 1 0.00 0.00 -0.14 -0.00 0.00 -0.09 0.00 0.00 -0.04 21 1 0.00 -0.00 -0.13 0.00 0.00 0.02 0.00 -0.00 -0.38 22 1 0.00 0.00 -0.16 0.00 -0.00 -0.18 0.00 0.00 0.69 23 8 0.00 -0.00 0.13 0.00 -0.00 0.21 -0.00 -0.00 0.03 24 1 -0.10 0.22 -0.32 0.18 -0.20 0.32 0.06 0.08 -0.16 25 1 0.10 -0.22 -0.32 -0.18 0.20 0.32 -0.06 -0.08 -0.16 7 8 9 A' A' A" Frequencies -- 186.3158 243.2295 255.9698 Red. masses -- 4.0706 7.6443 1.1976 Frc consts -- 0.0833 0.2665 0.0462 IR Inten -- 0.3419 1.6813 0.6819 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.05 -0.00 0.02 0.11 0.00 -0.00 -0.00 -0.09 2 6 -0.08 0.21 -0.00 0.11 0.07 -0.00 -0.00 -0.00 0.00 3 1 -0.04 0.45 0.00 0.10 -0.03 0.00 -0.00 0.00 0.59 4 1 -0.22 0.15 -0.00 0.17 0.09 0.00 -0.45 0.15 -0.22 5 1 -0.22 0.15 0.00 0.17 0.09 -0.00 0.45 -0.15 -0.22 6 8 0.13 -0.10 -0.00 0.02 0.14 0.00 -0.00 -0.00 0.07 7 6 0.08 -0.04 0.00 -0.09 0.21 0.00 0.00 -0.00 0.01 8 6 -0.07 -0.08 0.00 -0.17 0.12 0.00 0.00 -0.00 -0.01 9 6 -0.14 -0.02 0.00 -0.03 -0.05 -0.00 0.00 0.00 -0.03 10 6 -0.16 -0.03 0.00 0.07 -0.11 0.00 0.00 0.00 0.01 11 6 -0.10 -0.12 -0.00 0.07 -0.14 0.00 0.00 0.00 0.02 12 6 0.03 -0.12 -0.00 0.01 -0.16 -0.00 -0.00 0.00 0.01 13 6 0.08 -0.02 -0.00 -0.03 -0.23 -0.00 -0.00 0.00 -0.02 14 6 0.01 0.08 -0.00 -0.02 -0.24 -0.00 -0.00 0.00 0.00 15 6 -0.12 0.06 0.00 0.04 -0.22 0.00 0.00 0.00 0.02 16 1 -0.17 0.13 0.00 0.09 -0.27 0.00 0.00 0.00 0.03 17 1 0.05 0.17 -0.00 -0.02 -0.26 -0.00 -0.00 0.00 -0.01 18 1 0.17 -0.01 -0.00 -0.06 -0.23 -0.00 -0.00 0.00 -0.05 19 1 0.08 -0.20 -0.00 -0.03 -0.10 -0.00 -0.00 0.00 0.00 20 1 -0.14 -0.21 -0.00 0.07 -0.14 0.00 0.00 0.00 0.03 21 1 -0.13 0.03 -0.00 -0.08 -0.21 -0.00 0.00 0.00 -0.06 22 1 -0.08 -0.14 0.00 -0.15 0.19 0.00 0.00 -0.00 0.03 23 8 0.12 0.07 -0.00 -0.03 0.40 -0.00 0.00 -0.00 -0.00 24 1 0.24 0.09 -0.00 0.00 0.10 0.00 -0.07 0.08 -0.16 25 1 0.24 0.09 0.00 0.00 0.10 -0.00 0.07 -0.08 -0.16 10 11 12 A" A' A" Frequencies -- 273.6919 297.8913 410.8030 Red. masses -- 3.1256 3.6845 2.8128 Frc consts -- 0.1379 0.1926 0.2797 IR Inten -- 0.8993 2.5497 0.0303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 -0.05 0.19 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.01 0.25 0.04 0.00 0.00 0.00 0.00 3 1 0.00 -0.00 0.14 0.19 -0.31 0.00 0.00 0.00 0.00 4 1 -0.11 0.03 -0.06 0.46 0.13 0.01 -0.00 -0.00 0.00 5 1 0.11 -0.03 -0.06 0.46 0.13 -0.01 0.00 0.00 0.00 6 8 -0.00 0.00 0.02 -0.07 0.16 0.00 0.00 -0.00 0.00 7 6 -0.00 0.00 0.03 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 0.08 0.06 -0.03 -0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 0.28 -0.01 0.01 -0.00 -0.00 -0.00 -0.02 10 6 -0.00 -0.00 -0.06 -0.12 -0.03 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.17 -0.08 -0.10 0.00 0.00 0.00 0.21 12 6 -0.00 -0.00 -0.05 0.01 -0.10 0.00 -0.00 0.00 -0.20 13 6 0.00 -0.00 0.17 0.04 -0.04 -0.00 -0.00 0.00 -0.01 14 6 -0.00 -0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 0.21 15 6 -0.00 -0.00 -0.18 -0.10 0.01 0.00 0.00 0.00 -0.19 16 1 -0.00 -0.00 -0.25 -0.14 0.06 0.00 0.00 0.00 -0.48 17 1 -0.00 -0.00 0.03 0.02 0.10 0.00 -0.00 -0.00 0.43 18 1 -0.00 -0.00 0.42 0.10 -0.03 -0.00 -0.00 0.00 -0.05 19 1 -0.00 -0.00 -0.06 0.05 -0.15 0.00 -0.00 0.00 -0.45 20 1 -0.00 -0.00 -0.22 -0.11 -0.17 0.00 0.00 0.00 0.46 21 1 0.00 -0.00 0.62 0.02 0.09 -0.00 -0.00 -0.00 -0.03 22 1 0.00 0.00 -0.26 0.06 -0.05 -0.00 -0.00 0.00 0.06 23 8 -0.00 -0.00 -0.08 -0.01 -0.17 0.00 -0.00 -0.00 0.00 24 1 -0.03 0.04 -0.07 -0.09 0.17 0.01 -0.00 -0.00 0.00 25 1 0.03 -0.04 -0.07 -0.09 0.17 -0.01 0.00 0.00 0.00 13 14 15 A' A" A' Frequencies -- 430.2078 492.6092 565.5911 Red. masses -- 4.5540 2.8287 5.2939 Frc consts -- 0.4966 0.4044 0.9978 IR Inten -- 0.5136 10.2947 7.8540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.11 -0.00 0.00 0.00 0.00 0.10 -0.01 0.00 2 6 -0.19 -0.14 0.00 0.00 0.00 0.00 0.08 0.06 -0.00 3 1 -0.17 0.03 -0.00 0.00 -0.00 0.00 0.08 0.01 0.00 4 1 -0.30 -0.17 -0.01 0.00 -0.00 0.00 0.12 0.07 0.00 5 1 -0.30 -0.17 0.01 -0.00 0.00 0.00 0.12 0.07 -0.00 6 8 -0.01 0.15 0.00 0.00 -0.00 0.02 -0.01 -0.20 -0.00 7 6 0.11 0.11 -0.00 -0.00 -0.00 -0.08 -0.21 -0.03 -0.00 8 6 0.23 0.08 0.00 -0.00 0.00 -0.07 0.15 0.08 0.00 9 6 0.17 0.10 -0.00 -0.00 -0.00 -0.04 0.32 -0.07 0.00 10 6 -0.11 0.01 0.00 -0.00 -0.00 0.29 -0.07 -0.09 -0.00 11 6 -0.08 -0.09 0.00 -0.00 0.00 -0.01 -0.16 -0.02 -0.00 12 6 0.03 -0.11 -0.00 0.00 0.00 -0.13 -0.03 -0.02 0.00 13 6 0.05 -0.09 0.00 0.00 0.00 0.18 0.03 0.09 -0.00 14 6 -0.02 -0.00 0.00 0.00 0.00 -0.13 0.05 0.05 -0.00 15 6 -0.13 -0.01 -0.00 0.00 -0.00 -0.00 -0.07 0.00 0.00 16 1 -0.16 0.02 -0.00 -0.00 0.00 -0.33 -0.17 0.14 0.00 17 1 0.02 0.10 0.00 0.00 0.00 -0.45 0.06 0.06 -0.00 18 1 0.10 -0.08 0.00 0.00 0.00 0.30 0.05 0.09 -0.00 19 1 0.06 -0.15 -0.00 0.00 -0.00 -0.42 0.05 -0.14 0.00 20 1 -0.13 -0.20 0.00 -0.00 -0.00 -0.28 -0.16 -0.02 -0.00 21 1 0.22 0.27 -0.00 -0.00 -0.00 -0.34 0.35 0.05 0.00 22 1 0.23 0.10 0.00 -0.00 0.00 0.27 0.24 0.48 0.00 23 8 0.10 0.07 0.00 -0.00 -0.00 0.04 -0.20 0.12 0.00 24 1 -0.19 -0.13 -0.01 -0.00 -0.01 0.01 0.18 0.03 0.00 25 1 -0.19 -0.13 0.01 0.00 0.01 0.01 0.18 0.03 -0.00 16 17 18 A' A' A' Frequencies -- 569.2726 635.6772 653.9945 Red. masses -- 6.5667 6.3734 5.3198 Frc consts -- 1.2538 1.5174 1.3406 IR Inten -- 33.2441 0.2376 0.2152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.11 0.00 -0.04 0.02 -0.00 0.16 -0.10 0.00 2 6 -0.04 -0.03 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.00 3 1 -0.09 -0.35 0.00 -0.01 -0.07 0.00 0.06 0.41 0.00 4 1 0.16 0.05 0.01 0.05 0.02 0.00 -0.29 -0.13 -0.02 5 1 0.16 0.05 -0.01 0.05 0.02 -0.00 -0.29 -0.13 0.02 6 8 -0.10 0.01 -0.00 -0.02 -0.03 -0.00 0.10 0.26 -0.00 7 6 0.09 -0.11 0.00 0.02 -0.03 0.00 0.01 0.16 -0.00 8 6 0.04 -0.23 0.00 -0.03 -0.03 -0.00 -0.11 0.04 -0.00 9 6 0.04 -0.25 -0.00 -0.07 0.03 0.00 0.01 -0.14 0.00 10 6 0.02 -0.19 0.00 -0.13 0.02 0.00 -0.01 -0.18 0.00 11 6 -0.12 -0.00 0.00 -0.18 0.23 -0.00 -0.18 -0.02 -0.00 12 6 -0.11 0.04 0.00 0.24 0.29 0.00 -0.10 0.01 0.00 13 6 -0.02 0.22 -0.00 0.14 -0.02 -0.00 0.00 0.19 -0.00 14 6 0.10 0.07 0.00 0.24 -0.24 0.00 0.16 -0.02 0.00 15 6 0.11 0.03 0.00 -0.18 -0.25 -0.00 0.09 -0.05 -0.00 16 1 0.01 0.16 -0.00 -0.25 -0.15 0.00 -0.03 0.12 0.00 17 1 0.03 -0.06 -0.00 0.32 -0.07 0.00 0.10 -0.15 0.00 18 1 -0.01 0.22 -0.00 -0.29 -0.07 -0.00 -0.05 0.18 -0.00 19 1 -0.02 -0.09 -0.00 0.30 0.19 0.00 0.03 -0.17 0.00 20 1 -0.05 0.15 -0.00 -0.26 0.06 0.00 -0.13 0.10 -0.00 21 1 0.04 -0.26 0.00 -0.06 0.07 -0.00 -0.03 -0.29 -0.00 22 1 0.04 -0.22 -0.00 -0.04 -0.10 -0.00 -0.11 0.04 0.00 23 8 0.22 0.24 -0.00 0.03 0.02 0.00 -0.08 -0.14 0.00 24 1 -0.22 0.10 0.01 -0.02 0.02 0.00 0.02 -0.13 -0.01 25 1 -0.22 0.10 -0.01 -0.02 0.02 -0.00 0.02 -0.13 0.01 19 20 21 A" A" A" Frequencies -- 691.8618 715.7224 781.0166 Red. masses -- 2.6435 1.8199 2.4999 Frc consts -- 0.7455 0.5493 0.8985 IR Inten -- 21.0684 18.8966 44.4883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.01 5 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.01 6 8 0.00 -0.00 -0.03 -0.00 0.00 -0.04 0.00 0.00 -0.03 7 6 -0.00 0.00 0.17 -0.00 0.00 0.22 -0.00 0.00 0.19 8 6 0.00 0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.07 9 6 0.00 -0.00 -0.09 0.00 -0.00 -0.08 0.00 -0.00 -0.05 10 6 -0.00 -0.00 -0.10 -0.00 -0.00 0.03 0.00 -0.00 0.22 11 6 -0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 -0.09 12 6 -0.00 -0.00 -0.17 0.00 0.00 0.06 0.00 0.00 0.01 13 6 -0.00 0.00 0.12 -0.00 -0.00 0.02 0.00 -0.00 -0.13 14 6 0.00 -0.00 -0.16 -0.00 -0.00 0.06 -0.00 0.00 0.01 15 6 0.00 -0.00 0.10 -0.00 -0.00 0.02 -0.00 0.00 -0.10 16 1 -0.00 0.00 0.48 -0.00 -0.00 -0.36 -0.00 0.00 0.04 17 1 0.00 -0.00 -0.01 0.00 0.00 -0.37 -0.00 0.00 0.56 18 1 -0.00 0.00 0.54 -0.00 -0.00 -0.47 0.00 -0.00 0.50 19 1 0.00 -0.00 -0.05 0.00 0.00 -0.38 -0.00 0.00 0.54 20 1 -0.00 0.00 0.45 0.00 -0.00 -0.38 0.00 -0.00 0.00 21 1 0.00 0.00 0.09 0.00 0.00 0.18 0.00 -0.00 -0.10 22 1 0.00 -0.00 -0.33 0.00 0.00 -0.35 0.00 -0.00 -0.03 23 8 -0.00 0.00 -0.05 -0.00 -0.00 -0.07 -0.00 0.00 -0.05 24 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.02 0.01 25 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.01 22 23 24 A' A" A" Frequencies -- 832.4919 834.1094 847.3598 Red. masses -- 4.6399 1.1046 1.2768 Frc consts -- 1.8946 0.4528 0.5401 IR Inten -- 5.2696 2.4417 0.7140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.00 0.00 -0.00 0.06 0.00 -0.00 -0.00 2 6 -0.07 -0.00 0.00 0.00 0.00 0.05 0.00 -0.00 -0.00 3 1 -0.13 -0.41 -0.00 0.00 0.00 -0.19 0.00 0.00 0.01 4 1 0.18 0.07 0.02 0.16 0.41 -0.18 -0.01 -0.02 0.01 5 1 0.18 0.07 -0.02 -0.16 -0.41 -0.18 0.01 0.02 0.01 6 8 0.04 -0.16 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 7 6 0.07 0.02 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 8 6 -0.03 0.22 0.00 0.00 -0.00 0.03 0.00 -0.00 0.02 9 6 -0.08 0.24 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.02 10 6 -0.00 0.02 0.00 0.00 -0.00 0.02 -0.00 -0.00 0.02 11 6 -0.12 -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 0.08 12 6 -0.16 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.07 13 6 -0.02 0.11 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 14 6 0.19 -0.10 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 15 6 0.17 -0.04 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.09 16 1 0.15 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.53 17 1 0.09 -0.34 0.00 -0.00 0.00 0.03 -0.00 0.00 0.46 18 1 -0.02 0.10 0.00 0.00 -0.00 0.03 0.00 -0.00 -0.03 19 1 -0.04 -0.31 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.47 20 1 -0.11 -0.03 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.51 21 1 -0.07 0.30 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 22 1 -0.04 0.18 -0.00 0.00 -0.00 -0.11 0.00 -0.00 -0.06 23 8 0.05 -0.06 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 24 1 0.04 0.09 0.01 0.03 0.44 -0.23 -0.00 -0.02 0.01 25 1 0.04 0.09 -0.01 -0.03 -0.44 -0.23 0.00 0.02 0.01 25 26 27 A" A' A" Frequencies -- 882.1462 900.7609 932.5939 Red. masses -- 1.9303 3.1480 1.4342 Frc consts -- 0.8850 1.5049 0.7349 IR Inten -- 11.0281 1.9764 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.07 -0.09 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.02 0.12 0.04 -0.00 0.00 0.00 -0.00 3 1 0.00 -0.00 -0.05 0.19 0.51 -0.00 0.00 0.00 0.00 4 1 0.04 0.10 -0.04 -0.16 -0.02 -0.03 -0.00 -0.01 0.00 5 1 -0.04 -0.10 -0.04 -0.16 -0.02 0.03 0.00 0.01 0.00 6 8 -0.00 0.00 -0.03 -0.13 0.05 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 0.13 -0.07 -0.06 -0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.20 0.17 -0.16 -0.00 0.00 -0.00 0.03 9 6 0.00 -0.00 0.13 -0.12 0.14 -0.00 -0.00 0.00 -0.02 10 6 -0.00 0.00 -0.07 -0.02 0.05 0.00 -0.00 0.00 0.08 11 6 -0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.10 12 6 0.00 -0.00 0.02 -0.06 -0.05 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 0.04 -0.02 0.03 -0.00 -0.00 0.00 0.09 14 6 -0.00 0.00 -0.01 0.09 -0.06 0.00 0.00 -0.00 0.02 15 6 -0.00 0.00 -0.02 0.10 -0.01 0.00 0.00 -0.00 -0.10 16 1 -0.00 0.00 0.22 0.15 -0.07 -0.00 0.00 -0.00 0.51 17 1 0.00 0.00 0.01 0.04 -0.19 0.00 -0.00 -0.00 -0.11 18 1 -0.00 -0.00 -0.22 -0.05 0.03 0.00 -0.00 0.00 -0.55 19 1 0.00 -0.00 -0.17 -0.03 -0.09 0.00 -0.00 -0.00 0.00 20 1 0.00 0.00 0.09 -0.01 -0.02 -0.00 0.00 -0.00 0.56 21 1 0.00 -0.00 -0.17 -0.02 0.44 0.00 -0.00 0.00 -0.15 22 1 0.00 0.00 0.84 0.12 -0.36 0.00 0.00 -0.00 -0.23 23 8 0.00 0.00 -0.03 -0.05 0.09 -0.00 -0.00 0.00 -0.00 24 1 0.01 0.09 -0.05 -0.08 -0.13 -0.01 0.00 -0.01 0.00 25 1 -0.01 -0.09 -0.05 -0.08 -0.13 0.01 -0.00 0.01 0.00 28 29 30 A" A' A" Frequencies -- 978.7833 984.2848 998.1409 Red. masses -- 1.3788 2.6103 1.3025 Frc consts -- 0.7783 1.4900 0.7646 IR Inten -- 0.0035 6.1068 0.8090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.10 -0.12 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.17 0.10 0.00 0.00 0.00 -0.00 3 1 0.00 0.00 0.00 0.25 0.64 -0.00 0.00 0.00 0.00 4 1 -0.00 -0.00 0.00 -0.15 0.05 -0.05 -0.00 -0.00 0.00 5 1 0.00 0.00 0.00 -0.15 0.05 0.05 0.00 0.00 0.00 6 8 -0.00 -0.00 0.00 -0.10 -0.06 -0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 0.06 -0.05 0.00 0.00 -0.00 0.01 8 6 -0.00 0.00 0.01 -0.11 0.15 -0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 0.06 -0.01 0.00 0.00 0.00 0.02 10 6 0.00 -0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.01 11 6 -0.00 0.00 -0.09 -0.02 0.00 0.00 0.00 -0.00 -0.03 12 6 -0.00 -0.00 0.09 -0.01 -0.00 -0.00 -0.00 -0.00 0.09 13 6 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.10 14 6 -0.00 0.00 -0.10 -0.01 0.01 0.00 0.00 0.00 0.08 15 6 0.00 0.00 0.08 -0.02 0.00 -0.00 -0.00 -0.00 -0.03 16 1 -0.00 0.00 -0.44 -0.04 0.03 0.00 -0.00 -0.00 0.21 17 1 0.00 0.00 0.56 0.00 0.05 -0.00 0.00 -0.00 -0.48 18 1 0.00 -0.00 -0.04 0.04 -0.01 -0.00 0.00 0.00 0.57 19 1 0.00 -0.00 -0.49 0.01 -0.02 0.00 0.00 -0.00 -0.53 20 1 -0.00 0.00 0.46 -0.02 0.01 -0.00 0.00 -0.00 0.24 21 1 0.00 -0.00 -0.03 0.01 -0.18 -0.00 0.00 0.00 -0.17 22 1 -0.00 0.00 -0.06 -0.09 0.27 -0.00 -0.00 0.00 -0.08 23 8 0.00 -0.00 -0.00 0.12 -0.02 -0.00 0.00 -0.00 -0.00 24 1 0.00 -0.00 0.00 -0.27 -0.19 0.01 0.00 -0.00 0.00 25 1 -0.00 0.00 0.00 -0.27 -0.19 -0.01 -0.00 0.00 0.00 31 32 33 A' A" A' Frequencies -- 1019.3071 1027.1941 1048.6726 Red. masses -- 6.2124 1.2044 2.2201 Frc consts -- 3.8029 0.7488 1.4385 IR Inten -- 3.0623 22.9245 0.5466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.02 0.02 -0.00 2 6 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 3 1 0.01 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 4 1 0.01 0.02 -0.00 0.01 0.02 -0.01 -0.02 -0.03 0.00 5 1 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.00 6 8 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.01 0.02 -0.00 0.00 -0.00 -0.03 -0.00 -0.02 0.00 8 6 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 9 6 -0.01 0.04 -0.00 0.00 -0.00 -0.12 0.01 -0.01 0.00 10 6 0.00 -0.01 0.00 -0.00 0.00 0.04 -0.00 0.02 -0.00 11 6 0.36 -0.17 -0.00 -0.00 0.00 -0.03 0.07 0.05 0.00 12 6 -0.05 -0.02 0.00 -0.00 0.00 0.02 -0.18 -0.04 -0.00 13 6 -0.04 0.39 0.00 0.00 -0.00 -0.01 0.01 -0.14 0.00 14 6 0.05 -0.03 -0.00 0.00 0.00 0.01 0.19 -0.00 -0.00 15 6 -0.32 -0.22 0.00 0.00 0.00 -0.01 -0.08 0.04 0.00 16 1 -0.40 -0.13 -0.00 0.00 0.00 0.10 -0.29 0.34 -0.00 17 1 0.02 -0.05 0.00 0.00 0.00 -0.07 0.36 0.35 0.00 18 1 -0.05 0.40 -0.00 0.00 -0.00 0.06 -0.01 -0.15 -0.00 19 1 -0.04 -0.01 -0.00 -0.00 0.00 -0.09 -0.42 0.27 0.00 20 1 0.40 -0.12 0.00 -0.00 0.00 0.16 0.20 0.35 -0.00 21 1 -0.02 0.00 0.00 0.00 -0.00 0.86 0.00 -0.04 -0.00 22 1 0.00 -0.05 0.00 -0.00 0.00 0.44 -0.00 0.05 -0.00 23 8 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 24 1 -0.03 -0.02 0.00 -0.01 0.00 -0.00 0.03 0.02 -0.00 25 1 -0.03 -0.02 -0.00 0.01 -0.00 -0.00 0.03 0.02 0.00 34 35 36 A' A' A' Frequencies -- 1068.1637 1104.4598 1125.3506 Red. masses -- 4.2581 1.6345 2.8357 Frc consts -- 2.8625 1.1747 2.1158 IR Inten -- 41.9771 26.0100 196.6576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.18 0.00 0.03 -0.02 -0.00 -0.16 0.19 -0.00 2 6 0.03 0.20 -0.00 -0.01 0.01 0.00 0.09 -0.13 0.00 3 1 -0.00 -0.02 0.00 -0.03 -0.07 -0.00 0.17 0.44 -0.00 4 1 0.24 0.30 0.00 0.05 0.02 0.01 -0.41 -0.21 -0.08 5 1 0.24 0.30 -0.00 0.05 0.02 -0.01 -0.41 -0.21 0.08 6 8 0.24 -0.04 0.00 -0.03 -0.00 0.00 0.20 0.00 0.00 7 6 -0.00 0.18 0.00 0.01 0.02 -0.00 -0.07 -0.11 0.00 8 6 0.08 -0.09 -0.00 -0.00 -0.01 0.00 0.01 -0.02 -0.00 9 6 -0.02 -0.02 -0.00 0.00 0.01 -0.00 -0.02 0.01 0.00 10 6 -0.01 -0.02 -0.00 0.06 0.03 0.00 0.00 0.04 -0.00 11 6 0.01 0.02 0.00 -0.06 0.10 0.00 -0.00 0.02 -0.00 12 6 -0.02 0.01 0.00 -0.07 -0.07 -0.00 -0.02 -0.03 0.00 13 6 -0.00 -0.04 -0.00 0.09 0.01 0.00 0.02 0.01 -0.00 14 6 0.03 0.01 0.00 -0.05 0.04 0.00 -0.01 -0.00 -0.00 15 6 0.00 0.02 -0.00 -0.04 -0.10 -0.00 -0.01 -0.03 0.00 16 1 -0.02 0.04 0.00 0.18 -0.42 0.00 0.07 -0.15 -0.00 17 1 0.06 0.09 -0.00 0.03 0.24 -0.00 0.00 0.02 0.00 18 1 -0.01 -0.04 0.00 0.57 0.06 -0.00 0.14 0.03 -0.00 19 1 -0.08 0.08 0.00 0.07 -0.28 0.00 0.02 -0.09 -0.00 20 1 0.04 0.09 -0.00 0.09 0.44 -0.00 0.02 0.08 0.00 21 1 -0.01 0.02 0.00 -0.03 -0.09 0.00 -0.00 0.05 -0.00 22 1 0.01 -0.39 0.00 -0.04 -0.20 0.00 0.05 0.20 0.00 23 8 -0.11 -0.02 -0.00 -0.00 0.00 -0.00 -0.04 0.00 0.00 24 1 -0.26 -0.23 0.02 0.02 -0.01 -0.00 -0.11 0.15 0.02 25 1 -0.26 -0.23 -0.02 0.02 -0.01 0.00 -0.11 0.15 -0.02 37 38 39 A" A' A' Frequencies -- 1174.5318 1184.7837 1185.9017 Red. masses -- 1.4912 2.4866 1.2997 Frc consts -- 1.2120 2.0566 1.0769 IR Inten -- 3.6273 439.2353 112.3334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.02 0.12 -0.00 0.00 0.04 0.00 2 6 0.00 -0.00 -0.11 0.05 -0.08 0.00 0.02 -0.03 -0.00 3 1 0.00 0.00 0.23 0.08 0.20 -0.00 0.03 0.07 -0.00 4 1 -0.10 -0.33 0.10 -0.20 -0.13 -0.03 -0.07 -0.04 -0.01 5 1 0.10 0.33 0.10 -0.20 -0.13 0.03 -0.07 -0.04 0.01 6 8 -0.00 -0.00 -0.05 -0.07 -0.14 0.00 -0.02 -0.05 0.00 7 6 0.00 0.00 -0.00 0.09 0.23 0.00 0.03 0.08 0.00 8 6 0.00 -0.00 -0.00 0.03 -0.00 0.00 0.01 -0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 10 6 0.00 -0.00 0.00 0.01 -0.08 0.00 0.00 -0.04 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 12 6 0.00 -0.00 0.00 0.04 -0.00 -0.00 -0.03 0.06 -0.00 13 6 -0.00 -0.00 0.00 -0.05 -0.02 0.00 0.07 -0.00 0.00 14 6 -0.00 0.00 0.00 -0.00 0.05 0.00 -0.03 -0.04 0.00 15 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 16 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.16 -0.00 17 1 0.00 0.00 -0.00 0.12 0.32 -0.00 -0.18 -0.39 -0.00 18 1 -0.00 -0.00 0.00 -0.45 -0.06 -0.00 0.63 0.05 0.00 19 1 0.00 -0.00 -0.00 0.17 -0.19 0.00 -0.30 0.44 -0.00 20 1 0.00 0.00 0.00 0.08 0.17 -0.00 -0.06 -0.13 -0.00 21 1 -0.00 -0.00 0.01 -0.02 -0.07 0.00 -0.01 0.00 -0.00 22 1 -0.00 -0.00 0.02 -0.06 -0.49 -0.00 -0.02 -0.16 0.00 23 8 -0.00 -0.00 0.00 -0.03 -0.02 -0.00 -0.01 -0.01 -0.00 24 1 -0.46 0.29 -0.15 -0.10 0.09 0.00 -0.03 0.03 -0.00 25 1 0.46 -0.29 -0.15 -0.10 0.09 -0.00 -0.03 0.03 0.00 40 41 42 A' A' A' Frequencies -- 1206.1691 1230.8818 1308.1275 Red. masses -- 1.1652 1.8763 3.3100 Frc consts -- 0.9988 1.6749 3.3372 IR Inten -- 5.2202 5.0250 63.0430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 2 6 -0.00 0.00 0.00 0.00 -0.01 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 -0.01 -0.01 -0.00 0.01 0.02 -0.00 5 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 6 8 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.04 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.05 -0.12 0.00 8 6 -0.00 -0.01 0.00 -0.01 -0.02 -0.00 0.10 0.08 -0.00 9 6 -0.02 0.01 0.00 0.08 -0.04 0.00 -0.07 0.16 -0.00 10 6 -0.01 -0.06 -0.00 0.05 0.21 -0.00 0.23 -0.16 -0.00 11 6 0.03 0.05 -0.00 -0.02 0.02 0.00 -0.08 -0.11 -0.00 12 6 0.04 -0.03 0.00 -0.04 -0.05 -0.00 -0.04 0.12 0.00 13 6 0.00 -0.01 0.00 0.01 0.01 -0.00 0.09 -0.00 -0.00 14 6 -0.03 -0.03 -0.00 0.04 -0.08 0.00 -0.10 -0.06 -0.00 15 6 -0.02 0.04 0.00 -0.06 0.08 -0.00 -0.05 0.04 0.00 16 1 -0.28 0.41 -0.00 -0.12 0.18 0.00 -0.26 0.33 0.00 17 1 -0.20 -0.40 0.00 -0.09 -0.37 -0.00 0.11 0.41 -0.00 18 1 0.04 -0.01 0.00 -0.09 -0.01 0.00 -0.15 -0.02 0.00 19 1 0.25 -0.32 -0.00 0.15 -0.33 0.00 0.10 -0.07 -0.00 20 1 0.24 0.52 0.00 -0.14 -0.23 -0.00 -0.03 -0.00 0.00 21 1 0.02 0.17 -0.00 -0.08 -0.60 -0.00 -0.27 -0.46 0.00 22 1 0.02 0.11 -0.00 -0.08 -0.38 -0.00 0.01 -0.30 0.00 23 8 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.00 24 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.10 0.01 0.01 25 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.10 0.01 -0.01 43 44 45 A" A' A' Frequencies -- 1308.6153 1347.2643 1362.3915 Red. masses -- 1.1147 2.2836 1.6646 Frc consts -- 1.1247 2.4421 1.8204 IR Inten -- 0.5068 40.6205 108.5711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.01 0.01 -0.00 -0.00 -0.01 0.00 2 6 0.00 -0.00 -0.09 -0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.13 -0.01 -0.02 -0.00 0.01 0.01 -0.00 4 1 -0.06 -0.24 0.05 -0.00 -0.01 0.01 -0.01 -0.00 0.00 5 1 0.06 0.24 0.05 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 6 8 -0.00 -0.00 0.03 0.00 -0.00 -0.00 -0.03 -0.03 -0.00 7 6 0.00 0.00 0.00 0.02 0.03 -0.00 0.04 0.10 0.00 8 6 -0.00 -0.00 -0.00 -0.11 -0.06 -0.00 0.10 -0.06 -0.00 9 6 0.00 -0.00 -0.00 0.06 -0.05 0.00 -0.13 -0.06 0.00 10 6 -0.00 0.00 -0.00 0.10 0.05 -0.00 0.03 0.05 -0.00 11 6 0.00 0.00 -0.00 -0.04 -0.12 0.00 -0.01 -0.02 0.00 12 6 0.00 -0.00 -0.00 -0.08 0.08 -0.00 -0.04 0.03 -0.00 13 6 -0.00 0.00 0.00 0.13 0.02 0.00 0.04 0.00 0.00 14 6 0.00 0.00 -0.00 -0.04 -0.11 -0.00 -0.01 -0.05 -0.00 15 6 0.00 -0.00 -0.00 -0.07 0.12 0.00 -0.02 0.03 0.00 16 1 0.00 -0.00 0.00 0.16 -0.21 -0.00 0.07 -0.10 -0.00 17 1 -0.00 -0.00 -0.00 0.04 0.05 -0.00 0.03 0.04 0.00 18 1 0.00 0.00 0.00 -0.23 -0.02 -0.00 -0.02 -0.00 0.00 19 1 -0.00 0.00 -0.00 0.04 -0.08 0.00 0.05 -0.09 -0.00 20 1 0.00 0.00 0.00 0.08 0.13 -0.00 0.01 0.02 0.00 21 1 0.00 0.00 0.01 0.31 0.77 -0.00 -0.20 -0.29 -0.00 22 1 -0.00 0.00 0.03 -0.10 0.01 -0.00 0.31 0.83 -0.00 23 8 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 24 1 0.58 0.29 -0.01 -0.09 -0.03 0.00 0.00 0.04 -0.03 25 1 -0.58 -0.29 -0.01 -0.09 -0.03 -0.00 0.00 0.04 0.03 46 47 48 A' A' A' Frequencies -- 1368.4584 1400.7622 1422.6286 Red. masses -- 1.3318 1.2437 1.3055 Frc consts -- 1.4694 1.4378 1.5567 IR Inten -- 36.0473 5.9696 10.9836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.09 -0.06 -0.00 0.06 0.05 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.08 0.00 -0.09 -0.10 -0.00 3 1 0.00 0.02 0.00 0.08 0.37 -0.00 0.02 0.51 0.00 4 1 0.00 0.01 -0.01 0.12 0.22 -0.15 0.40 0.26 -0.09 5 1 0.00 0.01 0.01 0.12 0.22 0.15 0.40 0.26 0.09 6 8 0.00 0.01 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 7 6 -0.01 -0.03 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 8 6 0.03 0.05 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 9 6 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 10 6 -0.09 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 11 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.03 0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.30 -0.40 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.12 -0.31 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 18 1 -0.29 -0.03 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.17 0.26 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 20 1 0.24 0.48 0.00 -0.01 -0.03 -0.00 0.00 0.01 -0.00 21 1 -0.10 -0.33 -0.00 0.04 0.09 0.00 -0.02 -0.03 -0.00 22 1 -0.01 -0.14 0.00 -0.02 -0.05 0.00 0.01 0.04 0.00 23 8 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 24 1 0.06 0.01 0.01 0.53 0.23 -0.02 -0.32 -0.11 0.01 25 1 0.06 0.01 -0.01 0.53 0.23 0.02 -0.32 -0.11 -0.01 49 50 51 A' A" A' Frequencies -- 1484.7972 1484.9633 1500.5064 Red. masses -- 2.1748 1.0377 1.0467 Frc consts -- 2.8249 1.3482 1.3886 IR Inten -- 18.6016 7.1253 4.3325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.02 0.03 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.05 0.03 -0.03 0.00 3 1 -0.00 -0.01 0.00 0.00 0.00 0.70 -0.03 -0.31 -0.00 4 1 -0.01 0.01 -0.01 0.49 0.10 0.05 -0.26 0.41 -0.36 5 1 -0.01 0.01 0.01 -0.49 -0.10 0.05 -0.26 0.41 0.36 6 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 7 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.02 0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.08 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.03 0.15 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.11 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 6 0.02 -0.13 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.04 0.10 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.20 -0.11 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 17 1 0.23 0.29 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 18 1 0.61 0.05 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 19 1 0.35 -0.36 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 20 1 0.16 0.07 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 21 1 -0.02 -0.13 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 -0.03 -0.15 -0.00 0.00 0.00 -0.00 0.01 0.03 0.00 23 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.01 -0.04 0.03 -0.01 -0.05 0.00 0.02 -0.24 0.16 25 1 0.01 -0.04 -0.03 0.01 0.05 0.00 0.02 -0.24 -0.16 52 53 54 A' A' A' Frequencies -- 1519.4910 1532.0202 1613.0907 Red. masses -- 1.0942 2.1545 4.8898 Frc consts -- 1.4885 2.9793 7.4965 IR Inten -- 3.7924 8.4567 18.8280 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 1 -0.01 -0.14 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 4 1 -0.11 0.18 -0.16 0.00 -0.01 0.01 -0.00 -0.00 0.00 5 1 -0.11 0.18 0.16 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 6 8 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.00 8 6 -0.01 0.00 -0.00 -0.01 -0.03 0.00 0.04 0.09 -0.00 9 6 0.01 0.01 0.00 0.02 -0.02 -0.00 -0.01 -0.07 -0.00 10 6 -0.01 0.00 0.00 -0.03 0.14 0.00 -0.25 -0.01 -0.00 11 6 -0.00 -0.01 0.00 -0.08 -0.09 0.00 0.16 0.14 0.00 12 6 0.00 0.00 0.00 0.11 -0.08 0.00 -0.20 0.02 -0.00 13 6 -0.01 0.00 -0.00 -0.02 0.10 -0.00 0.34 0.04 -0.00 14 6 -0.00 -0.01 -0.00 -0.09 -0.13 0.00 -0.19 -0.08 0.00 15 6 0.00 0.00 -0.00 0.11 -0.05 -0.00 0.17 -0.08 0.00 16 1 -0.00 0.01 0.00 -0.19 0.40 -0.00 -0.10 0.32 -0.00 17 1 0.01 0.02 -0.00 0.18 0.48 -0.00 -0.07 0.23 -0.00 18 1 0.02 0.01 0.00 0.04 0.12 0.00 -0.53 -0.05 0.00 19 1 0.00 0.01 -0.00 -0.21 0.39 -0.00 -0.05 -0.22 -0.00 20 1 0.01 0.02 -0.00 0.15 0.45 -0.00 -0.05 -0.33 -0.00 21 1 0.00 -0.01 -0.00 0.01 -0.08 0.00 -0.01 -0.03 0.00 22 1 -0.01 -0.03 0.00 -0.01 0.01 -0.00 -0.02 -0.18 0.00 23 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 24 1 -0.25 0.44 -0.40 0.02 -0.03 0.03 -0.00 0.01 -0.01 25 1 -0.25 0.44 0.40 0.02 -0.03 -0.03 -0.00 0.01 0.01 55 56 57 A' A' A' Frequencies -- 1637.3655 1663.5675 1765.4876 Red. masses -- 5.2278 5.7063 10.3369 Frc consts -- 8.2578 9.3043 18.9833 IR Inten -- 28.6848 288.9756 301.7321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.00 -0.04 -0.02 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 3 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -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 -0.02 0.03 -0.00 7 6 -0.04 0.02 -0.00 -0.13 0.11 0.00 0.67 -0.23 0.00 8 6 -0.03 -0.06 -0.00 -0.20 -0.34 0.00 -0.14 -0.10 -0.00 9 6 0.03 0.10 0.00 0.23 0.36 0.00 0.10 0.15 0.00 10 6 0.00 -0.21 -0.00 -0.11 -0.04 0.00 -0.04 -0.04 0.00 11 6 0.05 0.28 -0.00 0.03 -0.07 -0.00 0.02 0.00 -0.00 12 6 0.09 -0.24 0.00 -0.06 0.09 0.00 -0.01 0.01 0.00 13 6 -0.02 0.13 -0.00 0.05 -0.03 0.00 0.01 -0.00 -0.00 14 6 -0.04 -0.27 -0.00 -0.02 0.06 -0.00 -0.01 -0.00 -0.00 15 6 -0.09 0.27 0.00 0.07 -0.07 0.00 0.01 0.01 0.00 16 1 0.31 -0.29 -0.00 -0.01 0.06 -0.00 0.03 -0.02 -0.00 17 1 0.22 0.28 -0.00 -0.05 -0.01 0.00 0.00 0.01 0.00 18 1 -0.00 0.15 -0.00 -0.05 -0.05 -0.00 -0.00 -0.00 0.00 19 1 -0.25 0.21 -0.00 0.08 -0.11 0.00 0.01 -0.02 0.00 20 1 -0.22 -0.32 -0.00 0.08 0.04 0.00 0.01 -0.01 0.00 21 1 -0.03 -0.12 -0.00 -0.03 -0.57 -0.00 0.01 -0.25 -0.00 22 1 0.00 0.11 0.00 -0.05 0.45 -0.00 -0.05 0.37 0.00 23 8 0.03 -0.01 0.00 0.10 -0.04 -0.00 -0.43 0.14 -0.00 24 1 -0.01 -0.01 0.00 -0.01 -0.02 0.02 0.10 -0.00 0.03 25 1 -0.01 -0.01 -0.00 -0.01 -0.02 -0.02 0.10 -0.00 -0.03 58 59 60 A' A' A" Frequencies -- 3016.1298 3037.7310 3058.3219 Red. masses -- 1.0552 1.0351 1.1092 Frc consts -- 5.6559 5.6278 6.1126 IR Inten -- 27.5287 21.0961 17.7529 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 2 6 -0.01 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 0.02 3 1 0.08 -0.02 0.00 0.64 -0.11 0.00 -0.00 0.00 0.01 4 1 0.00 -0.01 -0.02 -0.13 0.28 0.44 0.04 -0.09 -0.13 5 1 0.00 -0.01 0.02 -0.13 0.28 -0.44 -0.04 0.09 -0.13 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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 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 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 1 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 23 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.15 0.36 0.58 0.00 -0.01 -0.02 -0.15 0.37 0.55 25 1 -0.15 0.36 -0.58 0.00 -0.01 0.02 0.15 -0.37 0.55 61 62 63 A' A" A' Frequencies -- 3102.3984 3113.8955 3152.1270 Red. masses -- 1.1009 1.1043 1.0884 Frc consts -- 6.2433 6.3086 6.3717 IR Inten -- 19.9378 24.9023 0.2959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 2 6 -0.08 0.05 0.00 -0.00 0.00 -0.09 0.00 -0.00 -0.00 3 1 0.74 -0.12 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 4 1 0.09 -0.24 -0.38 -0.17 0.37 0.55 -0.00 0.00 0.00 5 1 0.09 -0.24 0.38 0.17 -0.37 0.55 -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 0.01 0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.02 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 0.01 -0.01 -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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 -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 0.03 0.02 0.00 17 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.03 0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.15 0.07 0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.94 -0.28 -0.00 22 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.02 -0.00 23 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 24 1 0.01 -0.03 -0.05 -0.03 0.09 0.13 -0.00 0.00 0.00 25 1 0.01 -0.03 0.05 0.03 -0.09 0.13 -0.00 0.00 -0.00 64 65 66 A' A' A' Frequencies -- 3162.0113 3166.8511 3175.2469 Red. masses -- 1.0857 1.0876 1.0903 Frc consts -- 6.3955 6.4264 6.4769 IR Inten -- 2.6114 0.0033 7.4536 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 0.01 -0.00 0.00 0.01 -0.00 -0.00 9 6 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -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 -0.04 0.02 -0.00 -0.05 0.02 -0.00 0.04 -0.02 0.00 12 6 0.03 0.02 -0.00 0.02 0.01 0.00 0.02 0.02 0.00 13 6 0.00 -0.04 0.00 -0.00 0.02 -0.00 0.00 -0.05 -0.00 14 6 -0.04 0.02 0.00 0.04 -0.02 -0.00 0.01 -0.00 0.00 15 6 0.02 0.01 -0.00 -0.03 -0.02 0.00 -0.04 -0.02 0.00 16 1 -0.21 -0.15 0.00 0.34 0.24 -0.00 0.43 0.30 -0.00 17 1 0.43 -0.19 -0.00 -0.50 0.22 0.00 -0.14 0.06 -0.00 18 1 -0.05 0.47 -0.00 0.02 -0.18 0.00 -0.06 0.59 -0.00 19 1 -0.39 -0.28 0.00 -0.24 -0.17 0.00 -0.27 -0.19 -0.00 20 1 0.44 -0.19 0.00 0.57 -0.26 0.00 -0.43 0.19 -0.00 21 1 0.13 -0.04 0.00 0.08 -0.03 0.00 -0.07 0.02 0.00 22 1 0.01 -0.00 -0.00 -0.06 0.01 0.00 -0.07 0.01 -0.00 23 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 67 68 69 A' A' A' Frequencies -- 3182.7099 3190.5006 3205.6070 Red. masses -- 1.0938 1.0975 1.0881 Frc consts -- 6.5278 6.5822 6.5881 IR Inten -- 20.0851 11.4102 9.1196 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 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.08 0.02 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 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 12 6 -0.04 -0.03 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.00 13 6 0.00 -0.01 -0.00 0.01 -0.05 -0.00 0.00 0.00 0.00 14 6 -0.04 0.02 0.00 0.04 -0.02 0.00 -0.00 0.00 -0.00 15 6 -0.04 -0.03 0.00 0.02 0.02 -0.00 -0.01 -0.01 -0.00 16 1 0.49 0.34 -0.00 -0.25 -0.18 -0.00 0.14 0.10 -0.00 17 1 0.43 -0.19 -0.00 -0.43 0.19 -0.00 0.04 -0.02 0.00 18 1 -0.02 0.12 -0.00 -0.06 0.60 -0.00 0.00 -0.01 0.00 19 1 0.45 0.32 -0.00 0.41 0.29 -0.00 -0.00 -0.00 0.00 20 1 0.27 -0.12 -0.00 0.19 -0.09 -0.00 0.01 -0.00 0.00 21 1 0.00 -0.00 0.00 0.02 -0.01 0.00 0.06 -0.02 -0.00 22 1 -0.12 0.03 0.00 0.08 -0.02 -0.00 0.96 -0.21 0.00 23 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 25 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 ------------------- - 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 176.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 910.188090 5757.922214 6645.457807 X 0.259543 0.965732 0.000000 Y 0.965732 -0.259543 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) 0.09516 0.01504 0.01303 Rotational constants (GHZ): 1.98282 0.31344 0.27158 Zero-point vibrational energy 535580.1 (Joules/Mol) 128.00672 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.93 92.04 102.06 111.74 169.45 (Kelvin) 204.33 268.07 349.95 368.28 393.78 428.60 591.05 618.97 708.75 813.76 819.06 914.60 940.95 995.43 1029.76 1123.71 1197.77 1200.10 1219.16 1269.21 1295.99 1341.79 1408.25 1416.17 1436.10 1466.56 1477.90 1508.81 1536.85 1589.07 1619.13 1689.89 1704.64 1706.25 1735.41 1770.96 1882.10 1882.81 1938.41 1960.18 1968.91 2015.38 2046.85 2136.29 2136.53 2158.89 2186.21 2204.24 2320.88 2355.80 2393.50 2540.14 4339.54 4370.62 4400.24 4463.66 4480.20 4535.21 4549.43 4556.39 4568.47 4579.21 4590.42 4612.15 Zero-point correction= 0.203992 (Hartree/Particle) Thermal correction to Energy= 0.216482 Thermal correction to Enthalpy= 0.217426 Thermal correction to Gibbs Free Energy= 0.162993 Sum of electronic and zero-point Energies= -576.808481 Sum of electronic and thermal Energies= -576.795991 Sum of electronic and thermal Enthalpies= -576.795046 Sum of electronic and thermal Free Energies= -576.849480 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.844 45.740 114.564 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.405 Rotational 0.889 2.981 31.921 Vibrational 134.067 39.779 41.238 Vibration 1 0.593 1.986 7.001 Vibration 2 0.597 1.971 4.331 Vibration 3 0.598 1.968 4.127 Vibration 4 0.599 1.964 3.949 Vibration 5 0.608 1.935 3.137 Vibration 6 0.615 1.911 2.777 Vibration 7 0.632 1.859 2.264 Vibration 8 0.659 1.774 1.779 Vibration 9 0.666 1.753 1.689 Vibration 10 0.676 1.722 1.573 Vibration 11 0.691 1.678 1.429 Vibration 12 0.775 1.447 0.924 Vibration 13 0.791 1.404 0.858 Vibration 14 0.848 1.266 0.677 Vibration 15 0.921 1.106 0.513 Vibration 16 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.106819D-74 -74.971352 -172.627917 Total V=0 0.721484D+19 18.858227 43.422672 Vib (Bot) 0.550565D-89 -89.259191 -205.526883 Vib (Bot) 1 0.124569D+02 1.095409 2.522273 Vib (Bot) 2 0.322655D+01 0.508739 1.171414 Vib (Bot) 3 0.290706D+01 0.463453 1.067141 Vib (Bot) 4 0.265281D+01 0.423706 0.975620 Vib (Bot) 5 0.173603D+01 0.239556 0.551599 Vib (Bot) 6 0.143098D+01 0.155634 0.358360 Vib (Bot) 7 0.107562D+01 0.031661 0.072902 Vib (Bot) 8 0.804962D+00 -0.094225 -0.216961 Vib (Bot) 9 0.760300D+00 -0.119015 -0.274042 Vib (Bot) 10 0.704791D+00 -0.151940 -0.349854 Vib (Bot) 11 0.639165D+00 -0.194387 -0.447593 Vib (Bot) 12 0.430414D+00 -0.366113 -0.843007 Vib (Bot) 13 0.404944D+00 -0.392605 -0.904005 Vib (Bot) 14 0.335819D+00 -0.473894 -1.091181 Vib (Bot) 15 0.273298D+00 -0.563364 -1.297194 Vib (Bot) 16 0.270548D+00 -0.567755 -1.307305 Vib (V=0) 0.371867D+05 4.570388 10.523706 Vib (V=0) 1 0.129669D+02 1.112837 2.562401 Vib (V=0) 2 0.376506D+01 0.575772 1.325764 Vib (V=0) 3 0.344974D+01 0.537787 1.238299 Vib (V=0) 4 0.319952D+01 0.505085 1.163001 Vib (V=0) 5 0.230660D+01 0.362971 0.835773 Vib (V=0) 6 0.201582D+01 0.304451 0.701025 Vib (V=0) 7 0.168616D+01 0.226898 0.522452 Vib (V=0) 8 0.144761D+01 0.160651 0.369913 Vib (V=0) 9 0.140998D+01 0.149212 0.343573 Vib (V=0) 10 0.136414D+01 0.134858 0.310521 Vib (V=0) 11 0.131150D+01 0.117768 0.271171 Vib (V=0) 12 0.115974D+01 0.064361 0.148196 Vib (V=0) 13 0.114341D+01 0.058203 0.134017 Vib (V=0) 14 0.110231D+01 0.042303 0.097406 Vib (V=0) 15 0.106982D+01 0.029310 0.067488 Vib (V=0) 16 0.106850D+01 0.028776 0.066259 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.918402D+08 7.963033 18.335560 Rotational 0.211255D+07 6.324807 14.563405 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054583 -0.000000000 0.000010187 2 6 -0.000022245 -0.000000000 -0.000010407 3 1 0.000000641 0.000000000 -0.000010843 4 1 -0.000000234 -0.000003744 0.000006794 5 1 -0.000000234 0.000003744 0.000006794 6 8 0.000118250 0.000000000 -0.000020467 7 6 -0.000020036 -0.000000000 0.000093807 8 6 -0.000017815 -0.000000000 -0.000013426 9 6 -0.000065219 -0.000000000 0.000032111 10 6 0.000004634 -0.000000000 -0.000108909 11 6 0.000065233 0.000000000 0.000006189 12 6 0.000067845 0.000000000 0.000068258 13 6 -0.000061234 -0.000000000 0.000046925 14 6 -0.000063439 -0.000000000 -0.000017424 15 6 0.000086982 0.000000000 -0.000040569 16 1 -0.000029554 -0.000000000 -0.000042747 17 1 -0.000001914 -0.000000000 -0.000014934 18 1 -0.000008298 -0.000000000 0.000006255 19 1 0.000012917 0.000000000 0.000000941 20 1 0.000010377 0.000000000 0.000017659 21 1 -0.000001110 0.000000000 0.000053038 22 1 -0.000052796 -0.000000000 0.000003519 23 8 0.000049496 0.000000000 -0.000045287 24 1 -0.000008832 -0.000008504 -0.000013732 25 1 -0.000008832 0.000008504 -0.000013732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118250 RMS 0.000035148 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113519 RMS 0.000027489 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 --- 0.00114 0.00161 0.00254 0.00416 0.01435 Eigenvalues --- 0.01529 0.01667 0.01742 0.01994 0.02188 Eigenvalues --- 0.02286 0.02456 0.02571 0.02744 0.02784 Eigenvalues --- 0.02847 0.02951 0.04363 0.04469 0.04758 Eigenvalues --- 0.06244 0.06916 0.09758 0.10901 0.11000 Eigenvalues --- 0.11617 0.11915 0.12051 0.12395 0.12457 Eigenvalues --- 0.12804 0.13042 0.13549 0.16593 0.17218 Eigenvalues --- 0.17745 0.19317 0.19599 0.19811 0.20095 Eigenvalues --- 0.21486 0.22296 0.23773 0.28303 0.29136 Eigenvalues --- 0.30322 0.31349 0.32395 0.33137 0.33517 Eigenvalues --- 0.33616 0.34369 0.34955 0.35264 0.35355 Eigenvalues --- 0.35550 0.35667 0.35750 0.35856 0.36575 Eigenvalues --- 0.38512 0.40959 0.41742 0.45290 0.45867 Eigenvalues --- 0.50385 0.51230 0.58217 0.84336 Angle between quadratic step and forces= 29.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018541 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.08D-09 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86253 -0.00000 0.00000 -0.00002 -0.00002 2.86250 R2 2.72125 -0.00009 0.00000 -0.00030 -0.00030 2.72096 R3 2.06656 0.00001 0.00000 0.00003 0.00003 2.06659 R4 2.06656 0.00001 0.00000 0.00003 0.00003 2.06659 R5 2.06447 -0.00000 0.00000 -0.00001 -0.00001 2.06446 R6 2.06159 -0.00000 0.00000 -0.00001 -0.00001 2.06158 R7 2.06159 -0.00000 0.00000 -0.00001 -0.00001 2.06158 R8 2.57038 -0.00004 0.00000 -0.00020 -0.00020 2.57018 R9 2.80187 -0.00004 0.00000 -0.00004 -0.00004 2.80183 R10 2.28127 -0.00003 0.00000 -0.00001 -0.00001 2.28126 R11 2.53390 -0.00001 0.00000 -0.00002 -0.00002 2.53388 R12 2.04160 -0.00005 0.00000 -0.00011 -0.00011 2.04149 R13 2.75976 0.00011 0.00000 0.00029 0.00029 2.76005 R14 2.05272 -0.00002 0.00000 -0.00004 -0.00004 2.05268 R15 2.64979 -0.00007 0.00000 -0.00019 -0.00019 2.64959 R16 2.65305 0.00001 0.00000 0.00008 0.00008 2.65313 R17 2.62508 -0.00004 0.00000 -0.00006 -0.00006 2.62502 R18 2.04867 -0.00001 0.00000 -0.00003 -0.00003 2.04863 R19 2.62691 -0.00010 0.00000 -0.00024 -0.00024 2.62667 R20 2.04720 -0.00000 0.00000 -0.00001 -0.00001 2.04720 R21 2.63545 -0.00009 0.00000 -0.00015 -0.00015 2.63530 R22 2.04730 -0.00001 0.00000 -0.00002 -0.00002 2.04727 R23 2.61832 -0.00007 0.00000 -0.00017 -0.00017 2.61815 R24 2.04754 -0.00001 0.00000 -0.00001 -0.00001 2.04753 R25 2.04664 -0.00005 0.00000 -0.00013 -0.00013 2.04650 A1 1.87195 -0.00000 0.00000 0.00003 0.00003 1.87198 A2 1.93182 0.00001 0.00000 0.00005 0.00005 1.93187 A3 1.93182 0.00001 0.00000 0.00005 0.00005 1.93187 A4 1.91465 -0.00001 0.00000 -0.00008 -0.00008 1.91457 A5 1.91465 -0.00001 0.00000 -0.00008 -0.00008 1.91457 A6 1.89890 -0.00000 0.00000 0.00001 0.00001 1.89891 A7 1.91800 -0.00002 0.00000 -0.00013 -0.00013 1.91787 A8 1.93170 0.00001 0.00000 0.00008 0.00008 1.93178 A9 1.93170 0.00001 0.00000 0.00008 0.00008 1.93178 A10 1.89484 0.00000 0.00000 -0.00001 -0.00001 1.89483 A11 1.89484 0.00000 0.00000 -0.00001 -0.00001 1.89483 A12 1.89187 -0.00001 0.00000 -0.00002 -0.00002 1.89185 A13 2.14146 0.00003 0.00000 0.00018 0.00018 2.14165 A14 2.06741 0.00001 0.00000 0.00004 0.00004 2.06745 A15 2.05869 0.00006 0.00000 0.00023 0.00023 2.05892 A16 2.15708 -0.00007 0.00000 -0.00027 -0.00027 2.15682 A17 2.08556 -0.00001 0.00000 -0.00002 -0.00002 2.08554 A18 2.08459 -0.00002 0.00000 -0.00021 -0.00021 2.08438 A19 2.11303 0.00003 0.00000 0.00023 0.00023 2.11326 A20 2.23054 0.00001 0.00000 0.00003 0.00003 2.23057 A21 2.02929 -0.00006 0.00000 -0.00039 -0.00039 2.02890 A22 2.02335 0.00005 0.00000 0.00036 0.00036 2.02372 A23 2.06640 0.00004 0.00000 0.00018 0.00018 2.06658 A24 2.15496 0.00001 0.00000 -0.00008 -0.00008 2.15488 A25 2.06182 -0.00004 0.00000 -0.00009 -0.00009 2.06173 A26 2.11399 0.00000 0.00000 -0.00001 -0.00001 2.11398 A27 2.07757 -0.00002 0.00000 -0.00010 -0.00010 2.07748 A28 2.09162 0.00001 0.00000 0.00010 0.00010 2.09173 A29 2.09367 0.00002 0.00000 0.00006 0.00006 2.09373 A30 2.09195 0.00000 0.00000 0.00004 0.00004 2.09199 A31 2.09756 -0.00002 0.00000 -0.00010 -0.00010 2.09746 A32 2.08889 0.00000 0.00000 0.00001 0.00001 2.08890 A33 2.09838 -0.00000 0.00000 -0.00003 -0.00003 2.09836 A34 2.09592 -0.00000 0.00000 0.00001 0.00001 2.09593 A35 2.10008 -0.00000 0.00000 -0.00003 -0.00003 2.10004 A36 2.09318 -0.00001 0.00000 -0.00009 -0.00009 2.09309 A37 2.08993 0.00002 0.00000 0.00012 0.00012 2.09006 A38 2.10793 0.00002 0.00000 0.00006 0.00006 2.10799 A39 2.09549 -0.00002 0.00000 -0.00018 -0.00018 2.09531 A40 2.07976 0.00001 0.00000 0.00013 0.00013 2.07989 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04893 -0.00000 0.00000 -0.00004 -0.00004 -1.04897 D3 1.04893 0.00000 0.00000 0.00004 0.00004 1.04897 D4 1.05343 0.00001 0.00000 0.00004 0.00004 1.05347 D5 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13709 D6 -1.03924 0.00001 0.00000 0.00008 0.00008 -1.03916 D7 -1.05343 -0.00001 0.00000 -0.00004 -0.00004 -1.05347 D8 1.03924 -0.00001 0.00000 -0.00008 -0.00008 1.03916 D9 3.13710 -0.00000 0.00000 -0.00000 -0.00000 3.13709 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04247 0.00001 0.00000 0.00004 0.00004 -1.04243 D12 1.04247 -0.00001 0.00000 -0.00004 -0.00004 1.04243 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D47 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D48 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001053 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-1.403959D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.44 -DE/DX = -0.0001 ! ! R3 R(1,24) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0925 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0909 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3602 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4827 -DE/DX = 0.0 ! ! R10 R(7,23) 1.2072 -DE/DX = 0.0 ! ! R11 R(8,9) 1.3409 -DE/DX = 0.0 ! ! R12 R(8,22) 1.0804 -DE/DX = 0.0 ! ! R13 R(9,10) 1.4604 -DE/DX = 0.0001 ! ! R14 R(9,21) 1.0863 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4022 -DE/DX = -0.0001 ! ! R16 R(10,15) 1.4039 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3891 -DE/DX = 0.0 ! ! R18 R(11,20) 1.0841 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3901 -DE/DX = -0.0001 ! ! R20 R(12,19) 1.0833 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3946 -DE/DX = -0.0001 ! ! R22 R(13,18) 1.0834 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3856 -DE/DX = -0.0001 ! ! R24 R(14,17) 1.0835 -DE/DX = 0.0 ! ! R25 R(15,16) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.2548 -DE/DX = 0.0 ! ! A2 A(2,1,24) 110.685 -DE/DX = 0.0 ! ! A3 A(2,1,25) 110.685 -DE/DX = 0.0 ! ! A4 A(6,1,24) 109.7011 -DE/DX = 0.0 ! ! A5 A(6,1,25) 109.7011 -DE/DX = 0.0 ! ! A6 A(24,1,25) 108.7991 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8934 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.678 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.678 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.5662 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5662 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3963 -DE/DX = 0.0 ! ! A13 A(1,6,7) 122.6968 -DE/DX = 0.0 ! ! A14 A(6,7,8) 118.4537 -DE/DX = 0.0 ! ! A15 A(6,7,23) 117.9545 -DE/DX = 0.0001 ! ! A16 A(8,7,23) 123.5918 -DE/DX = -0.0001 ! ! A17 A(7,8,9) 119.4937 -DE/DX = 0.0 ! ! A18 A(7,8,22) 119.4384 -DE/DX = 0.0 ! ! A19 A(9,8,22) 121.068 -DE/DX = 0.0 ! ! A20 A(8,9,10) 127.8005 -DE/DX = 0.0 ! ! A21 A(8,9,21) 116.2699 -DE/DX = -0.0001 ! ! A22 A(10,9,21) 115.9297 -DE/DX = 0.0 ! ! A23 A(9,10,11) 118.396 -DE/DX = 0.0 ! ! A24 A(9,10,15) 123.4703 -DE/DX = 0.0 ! ! A25 A(11,10,15) 118.1337 -DE/DX = 0.0 ! ! A26 A(10,11,12) 121.1226 -DE/DX = 0.0 ! ! A27 A(10,11,20) 119.0361 -DE/DX = 0.0 ! ! A28 A(12,11,20) 119.8412 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.9585 -DE/DX = 0.0 ! ! A30 A(11,12,19) 119.86 -DE/DX = 0.0 ! ! A31 A(13,12,19) 120.1815 -DE/DX = 0.0 ! ! A32 A(12,13,14) 119.6843 -DE/DX = 0.0 ! ! A33 A(12,13,18) 120.2285 -DE/DX = 0.0 ! ! A34 A(14,13,18) 120.0872 -DE/DX = 0.0 ! ! A35 A(13,14,15) 120.3254 -DE/DX = 0.0 ! ! A36 A(13,14,17) 119.9301 -DE/DX = 0.0 ! ! A37 A(15,14,17) 119.7444 -DE/DX = 0.0 ! ! A38 A(10,15,14) 120.7755 -DE/DX = 0.0 ! ! A39 A(10,15,16) 120.0628 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.1617 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0992 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0992 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 60.3568 -DE/DX = 0.0 ! ! D5 D(24,1,2,4) -179.7424 -DE/DX = 0.0 ! ! D6 D(24,1,2,5) -59.5439 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -60.3568 -DE/DX = 0.0 ! ! D8 D(25,1,2,4) 59.5439 -DE/DX = 0.0 ! ! D9 D(25,1,2,5) 179.7424 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(24,1,6,7) -59.729 -DE/DX = 0.0 ! ! D12 D(25,1,6,7) 59.729 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 0.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,23) 180.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,22) 0.0 -DE/DX = 0.0 ! ! D17 D(23,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(23,7,8,22) 180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,21) 0.0 -DE/DX = 0.0 ! ! D21 D(22,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(22,8,9,21) 180.0 -DE/DX = 0.0 ! ! D23 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D24 D(8,9,10,15) 0.0 -DE/DX = 0.0 ! ! D25 D(21,9,10,11) 0.0 -DE/DX = 0.0 ! ! D26 D(21,9,10,15) 180.0 -DE/DX = 0.0 ! ! D27 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D28 D(9,10,11,20) 0.0 -DE/DX = 0.0 ! ! D29 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D30 D(15,10,11,20) 180.0 -DE/DX = 0.0 ! ! D31 D(9,10,15,14) 180.0 -DE/DX = 0.0 ! ! D32 D(9,10,15,16) 0.0 -DE/DX = 0.0 ! ! D33 D(11,10,15,14) 0.0 -DE/DX = 0.0 ! ! D34 D(11,10,15,16) 180.0 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(10,11,12,19) 180.0 -DE/DX = 0.0 ! ! D37 D(20,11,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(20,11,12,19) 0.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D40 D(11,12,13,18) 180.0 -DE/DX = 0.0 ! ! D41 D(19,12,13,14) 180.0 -DE/DX = 0.0 ! ! D42 D(19,12,13,18) 0.0 -DE/DX = 0.0 ! ! D43 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D44 D(12,13,14,17) 180.0 -DE/DX = 0.0 ! ! D45 D(18,13,14,15) 180.0 -DE/DX = 0.0 ! ! D46 D(18,13,14,17) 0.0 -DE/DX = 0.0 ! ! D47 D(13,14,15,10) 0.0 -DE/DX = 0.0 ! ! D48 D(13,14,15,16) 180.0 -DE/DX = 0.0 ! ! D49 D(17,14,15,10) 180.0 -DE/DX = 0.0 ! ! D50 D(17,14,15,16) 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 0.200892D+01 0.510615D+01 0.170323D+02 x 0.198965D+01 0.505719D+01 0.168690D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.277529D+00 -0.705408D+00 -0.235299D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.151546D+03 0.224568D+02 0.249866D+02 aniso 0.128785D+03 0.190839D+02 0.212337D+02 xx 0.155772D+03 0.230830D+02 0.256833D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.826001D+02 0.122401D+02 0.136189D+02 zx -0.323798D+02 -0.479819D+01 -0.533871D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.216266D+03 0.320474D+02 0.356575D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00920997 -0.00000003 -0.08892674 6 2.74706591 -0.00000008 -0.86158608 1 3.94746595 -0.00000010 0.81802038 1 3.18849405 -1.67204029 -1.98389095 1 3.18849411 1.67204012 -1.98389095 8 -1.48790257 -0.00000000 -2.37337327 6 -4.05826801 0.00000004 -2.36360926 6 -5.38384962 0.00000006 0.10485699 6 -7.91713859 0.00000011 0.16046929 6 -9.56036520 0.00000014 2.37769037 6 -12.18340966 0.00000018 2.00218667 6 -13.84500088 0.00000021 4.03446114 6 -12.91336329 0.00000019 6.49062301 6 -10.30972824 0.00000015 6.89891158 6 -8.65354170 0.00000012 4.87095107 1 -6.63846919 0.00000009 5.22901968 1 -9.57535930 0.00000014 8.81022409 1 -14.20175242 0.00000022 8.08168486 1 -15.86465864 0.00000025 3.69976594 1 -12.91388824 0.00000019 0.08817599 1 -8.86585215 0.00000012 -1.65986229 1 -4.29214485 0.00000004 1.83005817 8 -5.13530847 0.00000006 -4.37462595 1 -0.45397785 1.68030820 1.02883782 1 -0.45397791 -1.68030824 1.02883782 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.200892D+01 0.510615D+01 0.170323D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.200892D+01 0.510615D+01 0.170323D+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 0.151546D+03 0.224568D+02 0.249866D+02 aniso 0.128785D+03 0.190839D+02 0.212337D+02 xx 0.206251D+03 0.305633D+02 0.340062D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.826001D+02 0.122401D+02 0.136189D+02 zx -0.394210D+02 -0.584158D+01 -0.649964D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.165787D+03 0.245671D+02 0.273346D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C11H12O2\BESSELMAN\25-D ec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C11H12O2 UW Bootcamp anti-ethyl trans-cinnamate\\0,1\C ,-0.0472800869,0.0000000155,0.0016740263\C,-0.2507353736,0.0000000134, 1.5027323935\H,0.7173071528,0.00000003,2.0090780229\H,-0.8066682877,0. 8848055782,1.8161325598\H,-0.8066682582,-0.8848055694,1.8161325614\O,- 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THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 3 hours 38 minutes 19.3 seconds. Elapsed time: 0 days 0 hours 18 minutes 12.9 seconds. File lengths (MBytes): RWF= 349 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:36:29 2021.