Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385085/Gau-39810.inp" -scrdir="/scratch/webmo-1704971/385085/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 39811. 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 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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 aldol condensation product ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 O 13 B17 14 A16 15 D15 0 H 12 B18 11 A17 6 D16 0 H 11 B19 6 A18 5 D17 0 H 5 B20 4 A19 3 D18 0 H 4 B21 3 A20 8 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.54 B11 1.309 B12 1.54 B13 1.54 B14 1.09 B15 1.09 B16 1.09 B17 1.275 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 109.47122 A14 109.47122 A15 109.47122 A16 120. A17 120. A18 120. A19 120. A20 120. A21 109.47122 A22 109.47122 A23 109.47122 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 -180. D8 180. D9 180. D10 -180. D11 180. D12 -180. D13 -60. D14 60. D15 0. D16 0. D17 0. D18 -180. D19 -180. D20 180. D21 -60. D22 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,23) 1.09 estimate D2E/DX2 ! ! R3 R(1,24) 1.09 estimate D2E/DX2 ! ! R4 R(1,25) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,22) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,21) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.54 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! R17 R(11,12) 1.309 estimate D2E/DX2 ! ! R18 R(11,20) 1.09 estimate D2E/DX2 ! ! R19 R(12,13) 1.54 estimate D2E/DX2 ! ! R20 R(12,19) 1.09 estimate D2E/DX2 ! ! R21 R(13,14) 1.54 estimate D2E/DX2 ! ! R22 R(13,18) 1.275 estimate D2E/DX2 ! ! R23 R(14,15) 1.09 estimate D2E/DX2 ! ! R24 R(14,16) 1.09 estimate D2E/DX2 ! ! R25 R(14,17) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,24) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,25) 109.4712 estimate D2E/DX2 ! ! A4 A(23,1,24) 109.4712 estimate D2E/DX2 ! ! A5 A(23,1,25) 109.4712 estimate D2E/DX2 ! ! A6 A(24,1,25) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,22) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,22) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,21) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,21) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A26 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(6,11,20) 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) 109.4712 estimate D2E/DX2 ! ! A36 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A37 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A38 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A39 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A40 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(23,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(24,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(25,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,22) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,22) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,21) -180.0 estimate D2E/DX2 ! ! D16 D(22,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(22,4,5,21) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(21,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(21,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 180.0 estimate D2E/DX2 ! ! D27 D(5,6,11,20) 0.0 estimate D2E/DX2 ! ! D28 D(7,6,11,12) 0.0 estimate D2E/DX2 ! ! D29 D(7,6,11,20) 180.0 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(6,11,12,13) 180.0 estimate D2E/DX2 ! ! D35 D(6,11,12,19) 0.0 estimate D2E/DX2 ! ! D36 D(20,11,12,13) 0.0 estimate D2E/DX2 ! ! D37 D(20,11,12,19) -180.0 estimate D2E/DX2 ! ! D38 D(11,12,13,14) -180.0 estimate D2E/DX2 ! ! D39 D(11,12,13,18) 0.0 estimate D2E/DX2 ! ! D40 D(19,12,13,14) 0.0 estimate D2E/DX2 ! ! D41 D(19,12,13,18) -180.0 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -180.0 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -60.0 estimate D2E/DX2 ! ! D44 D(12,13,14,17) 60.0 estimate D2E/DX2 ! ! D45 D(18,13,14,15) 0.0 estimate D2E/DX2 ! ! D46 D(18,13,14,16) 120.0 estimate D2E/DX2 ! ! D47 D(18,13,14,17) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 122 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 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 2.532691 0.000000 1.537750 5 6 0 3.766344 0.000000 2.250000 6 6 0 3.766344 0.000000 3.674500 7 6 0 2.532691 0.000000 4.386750 8 6 0 1.299038 0.000000 3.674500 9 1 0 0.355070 0.000000 4.219500 10 1 0 2.532691 0.000000 5.476750 11 6 0 5.100024 0.000000 4.444500 12 6 0 5.100024 0.000000 5.753500 13 6 0 6.433703 0.000000 6.523500 14 6 0 6.433703 0.000000 8.063500 15 1 0 7.461365 0.000000 8.426833 16 1 0 5.919872 0.889981 8.426833 17 1 0 5.919872 -0.889981 8.426833 18 8 0 7.537885 0.000000 5.886000 19 1 0 4.156056 0.000000 6.298500 20 1 0 6.043991 -0.000000 3.899500 21 1 0 4.710312 0.000000 1.705000 22 1 0 2.532691 0.000000 0.447750 23 1 0 -1.027662 0.000000 -0.363333 24 1 0 0.513831 0.889981 -0.363333 25 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 2.962972 2.532973 1.424500 0.000000 5 C 4.387237 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 5.065383 3.840293 2.467306 2.849000 2.467306 8 C 3.897365 2.532973 1.424500 2.467306 2.849000 9 H 4.234413 2.742582 2.184034 3.454536 3.939000 10 H 6.034013 4.714771 3.454536 3.939000 3.454536 11 C 6.764896 5.889000 4.389000 3.878194 2.567982 12 C 7.688498 6.640972 5.169333 4.935964 3.748761 13 C 9.162346 8.162603 6.680388 6.330529 5.037619 14 C 10.315647 9.190868 7.756389 7.602848 6.396216 15 H 11.255376 10.181011 8.725110 8.470613 7.197669 16 H 10.336753 9.155215 7.765143 7.728165 6.601743 17 H 10.336753 9.155215 7.765143 7.728165 6.601743 18 O 9.563718 8.721050 7.221060 6.630177 5.238799 19 H 7.546118 6.348102 4.955089 5.029916 4.067214 20 H 7.192769 6.502879 5.023488 4.231677 2.812210 21 H 5.009398 4.714771 3.454536 2.184034 1.090000 22 H 2.571965 2.742582 2.184034 1.090000 2.184034 23 H 1.090000 2.127933 3.499006 4.036116 5.460037 24 H 1.090000 2.127933 2.870214 2.912384 4.266195 25 H 1.090000 2.127933 2.870214 2.912384 4.266195 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 C 1.540000 2.567982 3.878194 4.750285 2.767081 12 C 2.470008 2.908471 4.332405 4.986756 2.582206 13 C 3.902768 4.447875 5.872102 6.500630 4.039007 14 C 5.135963 5.360632 6.754858 7.192086 4.680723 15 H 6.019788 6.372919 7.781962 8.258394 5.744111 16 H 5.292865 5.346712 6.687963 7.032833 4.579088 17 H 5.292865 5.346712 6.687963 7.032833 4.579088 18 O 4.372099 5.224913 6.619210 7.373605 5.021897 19 H 2.652782 2.508007 3.879166 4.332405 1.819502 20 H 2.288733 3.544946 4.750285 5.697914 3.849279 21 H 2.184034 3.454536 3.939000 5.029000 4.355242 22 H 3.454536 3.939000 3.454536 4.355242 5.029000 23 H 6.267902 5.936279 4.660218 4.786889 6.839787 24 H 5.260704 5.237476 4.208648 4.671149 6.242951 25 H 5.260704 5.237476 4.208648 4.671149 6.242951 11 12 13 14 15 11 C 0.000000 12 C 1.309000 0.000000 13 C 2.470008 1.540000 0.000000 14 C 3.856924 2.667358 1.540000 0.000000 15 H 4.629785 3.566881 2.163046 1.090000 0.000000 16 H 4.162114 2.934438 2.163046 1.090000 1.779963 17 H 4.162114 2.934438 2.163046 1.090000 1.779963 18 O 2.832153 2.441460 1.275000 2.441460 2.541985 19 H 2.080479 1.090000 2.288733 2.881475 3.931268 20 H 1.090000 2.080479 2.652782 4.182197 4.744017 21 H 2.767081 4.067214 5.117423 6.587913 7.263011 22 H 4.750285 5.894250 7.220293 8.556725 9.378571 23 H 7.788696 8.658186 10.153838 11.255376 12.220090 24 H 6.703767 7.696810 9.124989 10.336753 11.239543 25 H 6.703767 7.696810 9.124989 10.336753 11.239543 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 O 3.140998 3.140998 0.000000 19 H 2.903948 2.903948 3.406894 0.000000 20 H 4.615649 4.615649 2.485538 3.052786 0.000000 21 H 6.887535 6.887535 5.047369 4.626818 2.567982 22 H 8.713830 8.713830 7.390976 6.071786 4.923800 23 H 11.239543 11.239543 10.602960 8.441028 8.257120 24 H 10.319511 10.471895 9.443705 7.644468 7.038927 25 H 10.471895 10.319511 9.443705 7.644468 7.038927 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 6.099373 3.651571 0.000000 24 H 4.762407 2.350685 1.779963 0.000000 25 H 4.762407 2.350685 1.779963 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 1.570178 -4.954340 0.000000 2 8 0 0.271140 -4.204340 0.000000 3 6 0 0.271140 -2.704340 0.000000 4 6 0 1.504793 -1.992090 -0.000000 5 6 0 1.504793 -0.567590 -0.000000 6 6 0 0.271140 0.144660 -0.000000 7 6 0 -0.962514 -0.567590 0.000000 8 6 0 -0.962514 -1.992090 0.000000 9 1 0 -1.906481 -2.537090 0.000000 10 1 0 -1.906481 -0.022590 0.000000 11 6 0 0.271140 1.684660 0.000000 12 6 0 -0.862488 2.339160 -0.000000 13 6 0 -0.862488 3.879160 -0.000000 14 6 0 -2.196167 4.649160 -0.000000 15 1 0 -1.996992 5.720808 0.000000 16 1 0 -2.767738 4.385836 -0.889981 17 1 0 -2.767738 4.385836 0.889981 18 8 0 0.241695 4.516660 -0.000000 19 1 0 -1.806455 1.794160 0.000000 20 1 0 1.215107 2.229660 0.000000 21 1 0 2.448761 -0.022590 -0.000000 22 1 0 2.448761 -2.537090 -0.000000 23 1 0 1.371003 -6.025988 0.000000 24 1 0 2.141749 -4.691016 -0.889981 25 1 0 2.141749 -4.691016 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1021982 0.2669644 0.2465766 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 689.0069438961 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= 1.22D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 4.72D-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) = -576.960460966 A.U. after 14 cycles NFock= 14 Conv=0.72D-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 -- -19.15948 -19.10995 -10.27355 -10.26236 -10.23621 Alpha occ. eigenvalues -- -10.20747 -10.20271 -10.20199 -10.20138 -10.20028 Alpha occ. eigenvalues -- -10.19888 -10.18426 -10.18014 -1.01799 -1.01067 Alpha occ. eigenvalues -- -0.86554 -0.81059 -0.76295 -0.75611 -0.73750 Alpha occ. eigenvalues -- -0.70208 -0.63348 -0.62621 -0.58536 -0.53867 Alpha occ. eigenvalues -- -0.53121 -0.49185 -0.48206 -0.47156 -0.46222 Alpha occ. eigenvalues -- -0.45839 -0.44454 -0.44318 -0.42953 -0.42743 Alpha occ. eigenvalues -- -0.40681 -0.39642 -0.39193 -0.37061 -0.36453 Alpha occ. eigenvalues -- -0.36254 -0.33700 -0.33596 -0.29246 -0.27095 Alpha occ. eigenvalues -- -0.25593 -0.23325 Alpha virt. eigenvalues -- -0.07984 -0.03901 -0.01332 -0.00562 0.00092 Alpha virt. eigenvalues -- 0.01468 0.01724 0.01945 0.03572 0.03733 Alpha virt. eigenvalues -- 0.04114 0.04155 0.04978 0.05517 0.05980 Alpha virt. eigenvalues -- 0.06807 0.07123 0.07159 0.08182 0.08998 Alpha virt. eigenvalues -- 0.09246 0.09715 0.10159 0.10607 0.11437 Alpha virt. eigenvalues -- 0.11652 0.11755 0.12522 0.13043 0.13210 Alpha virt. eigenvalues -- 0.13590 0.14533 0.14591 0.15357 0.16347 Alpha virt. eigenvalues -- 0.16512 0.16815 0.17228 0.17521 0.18185 Alpha virt. eigenvalues -- 0.18366 0.18785 0.19501 0.20146 0.20362 Alpha virt. eigenvalues -- 0.20479 0.20524 0.20874 0.21572 0.21695 Alpha virt. eigenvalues -- 0.21902 0.22804 0.23259 0.24295 0.24740 Alpha virt. eigenvalues -- 0.25615 0.26037 0.26966 0.27547 0.28203 Alpha virt. eigenvalues -- 0.28438 0.28601 0.30040 0.30222 0.30349 Alpha virt. eigenvalues -- 0.30588 0.32034 0.32582 0.33297 0.33729 Alpha virt. eigenvalues -- 0.34762 0.35286 0.36143 0.38329 0.39132 Alpha virt. eigenvalues -- 0.39928 0.41014 0.41159 0.41208 0.42297 Alpha virt. eigenvalues -- 0.45000 0.46382 0.46837 0.46856 0.48782 Alpha virt. eigenvalues -- 0.49438 0.50257 0.50334 0.50532 0.51316 Alpha virt. eigenvalues -- 0.52218 0.52261 0.53166 0.54110 0.54431 Alpha virt. eigenvalues -- 0.55256 0.55657 0.57471 0.57472 0.57864 Alpha virt. eigenvalues -- 0.58947 0.59999 0.60206 0.60268 0.61384 Alpha virt. eigenvalues -- 0.62760 0.63570 0.64116 0.64717 0.65457 Alpha virt. eigenvalues -- 0.65835 0.65989 0.67037 0.67809 0.68029 Alpha virt. eigenvalues -- 0.69009 0.69529 0.70492 0.70574 0.72132 Alpha virt. eigenvalues -- 0.72500 0.74169 0.74806 0.76303 0.76311 Alpha virt. eigenvalues -- 0.76810 0.77278 0.78675 0.79510 0.80084 Alpha virt. eigenvalues -- 0.81119 0.82870 0.82899 0.83512 0.85219 Alpha virt. eigenvalues -- 0.85576 0.85918 0.87853 0.88153 0.89243 Alpha virt. eigenvalues -- 0.90805 0.93339 0.94964 0.96923 0.97666 Alpha virt. eigenvalues -- 0.99492 0.99919 1.02955 1.04120 1.05206 Alpha virt. eigenvalues -- 1.05430 1.06330 1.06784 1.08043 1.08564 Alpha virt. eigenvalues -- 1.10463 1.12073 1.12617 1.14655 1.14680 Alpha virt. eigenvalues -- 1.16208 1.16577 1.17603 1.19939 1.20327 Alpha virt. eigenvalues -- 1.20535 1.22440 1.23264 1.24122 1.25689 Alpha virt. eigenvalues -- 1.25954 1.28720 1.29075 1.29607 1.30496 Alpha virt. eigenvalues -- 1.33128 1.33669 1.34234 1.34716 1.35006 Alpha virt. eigenvalues -- 1.37799 1.38362 1.40536 1.42753 1.43882 Alpha virt. eigenvalues -- 1.44917 1.48869 1.49414 1.51641 1.53332 Alpha virt. eigenvalues -- 1.56800 1.57337 1.58670 1.61028 1.61804 Alpha virt. eigenvalues -- 1.63126 1.66494 1.68281 1.68925 1.70295 Alpha virt. eigenvalues -- 1.70631 1.72742 1.73212 1.74911 1.76785 Alpha virt. eigenvalues -- 1.80193 1.81143 1.81933 1.82151 1.86249 Alpha virt. eigenvalues -- 1.88437 1.91941 1.92286 1.93241 1.94498 Alpha virt. eigenvalues -- 1.96247 1.99663 2.04526 2.10692 2.14534 Alpha virt. eigenvalues -- 2.14729 2.16548 2.18190 2.18536 2.20810 Alpha virt. eigenvalues -- 2.21338 2.22065 2.24216 2.30511 2.32629 Alpha virt. eigenvalues -- 2.34768 2.34898 2.36026 2.37765 2.39134 Alpha virt. eigenvalues -- 2.40806 2.43444 2.45569 2.50477 2.56052 Alpha virt. eigenvalues -- 2.56970 2.59674 2.60444 2.61982 2.62758 Alpha virt. eigenvalues -- 2.63036 2.69263 2.72397 2.72505 2.72840 Alpha virt. eigenvalues -- 2.74092 2.75526 2.78196 2.79351 2.79831 Alpha virt. eigenvalues -- 2.81640 2.83427 2.83746 2.83902 2.86923 Alpha virt. eigenvalues -- 2.88185 2.89166 2.92165 2.96324 2.98499 Alpha virt. eigenvalues -- 3.00511 3.03457 3.06236 3.06560 3.08233 Alpha virt. eigenvalues -- 3.09666 3.12586 3.12730 3.16279 3.16704 Alpha virt. eigenvalues -- 3.16879 3.19505 3.22659 3.25185 3.27648 Alpha virt. eigenvalues -- 3.28436 3.29408 3.29907 3.30403 3.33157 Alpha virt. eigenvalues -- 3.34060 3.34262 3.35354 3.35780 3.36762 Alpha virt. eigenvalues -- 3.39839 3.40720 3.42243 3.44957 3.45766 Alpha virt. eigenvalues -- 3.46166 3.47347 3.48463 3.49177 3.50624 Alpha virt. eigenvalues -- 3.54035 3.54085 3.55410 3.55878 3.56897 Alpha virt. eigenvalues -- 3.58572 3.59392 3.59598 3.61988 3.63696 Alpha virt. eigenvalues -- 3.66658 3.68173 3.70140 3.70615 3.70692 Alpha virt. eigenvalues -- 3.73072 3.75644 3.76612 3.77730 3.80145 Alpha virt. eigenvalues -- 3.82762 3.85561 3.87515 3.91377 3.93692 Alpha virt. eigenvalues -- 3.94397 3.97880 3.99884 4.03657 4.07391 Alpha virt. eigenvalues -- 4.10303 4.15942 4.17049 4.17590 4.18889 Alpha virt. eigenvalues -- 4.19984 4.24262 4.27140 4.39946 4.47203 Alpha virt. eigenvalues -- 4.48771 4.56510 4.71608 4.74985 5.03095 Alpha virt. eigenvalues -- 5.03759 5.06281 5.14069 5.31872 5.34558 Alpha virt. eigenvalues -- 5.61437 5.88994 6.80874 6.86558 6.93699 Alpha virt. eigenvalues -- 6.99622 7.02828 7.04368 7.25019 7.25977 Alpha virt. eigenvalues -- 7.39162 7.48919 23.64830 23.76875 23.85910 Alpha virt. eigenvalues -- 23.91760 23.92966 23.95289 23.99080 24.03431 Alpha virt. eigenvalues -- 24.05835 24.09222 24.27681 49.99920 50.01193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849058 0.186413 -0.071622 -0.155083 -0.004016 -0.011163 2 O 0.186413 8.339627 0.644429 -0.038525 0.093723 -0.065510 3 C -0.071622 0.644429 7.045637 -0.390467 0.284447 -0.638749 4 C -0.155083 -0.038525 -0.390467 8.022722 -0.700698 -0.159941 5 C -0.004016 0.093723 0.284447 -0.700698 8.633271 0.894518 6 C -0.011163 -0.065510 -0.638749 -0.159941 0.894518 6.218194 7 C 0.006983 0.041108 0.344348 -1.204922 0.404556 -0.094050 8 C 0.116931 -0.621710 -0.583922 -0.196988 -2.022883 0.124915 9 H 0.000050 0.002991 -0.045688 0.042446 -0.011045 0.020105 10 H 0.000035 -0.000381 0.000828 -0.012096 0.022706 -0.019673 11 C 0.000587 -0.006626 -0.347103 0.597891 -1.105572 -0.591610 12 C -0.000967 -0.000346 -0.114107 -0.333307 -0.722142 -0.519146 13 C -0.000095 -0.000038 -0.004632 0.029992 0.077845 -0.104981 14 C 0.000012 -0.000000 0.000424 0.002495 -0.000309 -0.010190 15 H -0.000000 0.000000 -0.000003 0.000007 0.000236 0.001096 16 H 0.000000 0.000000 0.000055 -0.000066 0.000019 0.002639 17 H 0.000000 0.000000 0.000055 -0.000066 0.000019 0.002639 18 O 0.000000 0.000000 0.000411 0.001235 0.022850 0.073714 19 H 0.000021 -0.000005 0.002413 0.006274 0.003356 -0.008600 20 H 0.000025 -0.000005 0.002518 0.014086 0.013320 -0.056038 21 H 0.000539 -0.000316 0.000068 -0.045671 0.406426 -0.049177 22 H 0.004280 -0.010165 -0.157222 0.434064 0.015317 0.048966 23 H 0.394780 -0.039978 0.032414 -0.021129 -0.005907 0.000687 24 H 0.415094 -0.026516 -0.063348 0.042022 0.027655 -0.001003 25 H 0.415094 -0.026516 -0.063348 0.042022 0.027655 -0.001003 7 8 9 10 11 12 1 C 0.006983 0.116931 0.000050 0.000035 0.000587 -0.000967 2 O 0.041108 -0.621710 0.002991 -0.000381 -0.006626 -0.000346 3 C 0.344348 -0.583922 -0.045688 0.000828 -0.347103 -0.114107 4 C -1.204922 -0.196988 0.042446 -0.012096 0.597891 -0.333307 5 C 0.404556 -2.022883 -0.011045 0.022706 -1.105572 -0.722142 6 C -0.094050 0.124915 0.020105 -0.019673 -0.591610 -0.519146 7 C 7.551668 -1.519109 -0.088375 0.433176 -0.034972 0.609823 8 C -1.519109 10.622642 0.410661 -0.105585 0.497458 -0.249529 9 H -0.088375 0.410661 0.557940 -0.004754 0.006524 0.002293 10 H 0.433176 -0.105585 -0.004754 0.599172 -0.017249 0.007237 11 C -0.034972 0.497458 0.006524 -0.017249 7.331690 -1.133755 12 C 0.609823 -0.249529 0.002293 0.007237 -1.133755 8.976881 13 C -0.115330 -0.032848 0.000189 0.005304 0.961818 -1.295933 14 C 0.012256 0.011767 0.000011 -0.000392 -0.041568 0.002359 15 H -0.001038 -0.000094 -0.000000 -0.000001 0.006984 -0.020279 16 H 0.000278 -0.000326 0.000000 -0.000016 -0.007088 0.024154 17 H 0.000278 -0.000326 0.000000 -0.000016 -0.007088 0.024154 18 O 0.000394 0.002536 0.000000 0.000072 -0.060328 -0.043325 19 H 0.012479 0.019828 0.000056 0.003451 0.004025 0.325080 20 H 0.002885 0.000581 0.000015 -0.000247 0.409605 -0.025538 21 H 0.016139 -0.013795 0.000087 -0.000462 0.004884 0.011266 22 H -0.014966 0.003458 -0.000257 0.000102 0.006859 0.001216 23 H 0.001254 0.013997 -0.000052 -0.000000 -0.000019 0.000005 24 H -0.002023 -0.017411 0.000067 -0.000001 -0.000106 0.000009 25 H -0.002023 -0.017411 0.000067 -0.000001 -0.000106 0.000009 13 14 15 16 17 18 1 C -0.000095 0.000012 -0.000000 0.000000 0.000000 0.000000 2 O -0.000038 -0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.004632 0.000424 -0.000003 0.000055 0.000055 0.000411 4 C 0.029992 0.002495 0.000007 -0.000066 -0.000066 0.001235 5 C 0.077845 -0.000309 0.000236 0.000019 0.000019 0.022850 6 C -0.104981 -0.010190 0.001096 0.002639 0.002639 0.073714 7 C -0.115330 0.012256 -0.001038 0.000278 0.000278 0.000394 8 C -0.032848 0.011767 -0.000094 -0.000326 -0.000326 0.002536 9 H 0.000189 0.000011 -0.000000 0.000000 0.000000 0.000000 10 H 0.005304 -0.000392 -0.000001 -0.000016 -0.000016 0.000072 11 C 0.961818 -0.041568 0.006984 -0.007088 -0.007088 -0.060328 12 C -1.295933 0.002359 -0.020279 0.024154 0.024154 -0.043325 13 C 6.276379 -0.064162 -0.041777 -0.044148 -0.044148 0.291322 14 C -0.064162 5.419787 0.437615 0.387068 0.387068 -0.043647 15 H -0.041777 0.437615 0.512312 -0.023793 -0.023793 0.002508 16 H -0.044148 0.387068 -0.023793 0.552629 -0.029863 0.002012 17 H -0.044148 0.387068 -0.023793 -0.029863 0.552629 0.002012 18 O 0.291322 -0.043647 0.002508 0.002012 0.002012 8.217681 19 H -0.094397 0.012181 -0.000261 0.000595 0.000595 0.005673 20 H -0.045377 0.004241 0.000005 -0.000018 -0.000018 0.009191 21 H 0.000203 0.000230 -0.000000 0.000000 0.000000 -0.000089 22 H 0.000012 0.000002 -0.000000 -0.000000 -0.000000 0.000001 23 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 24 H -0.000002 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000002 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000021 0.000025 0.000539 0.004280 0.394780 0.415094 2 O -0.000005 -0.000005 -0.000316 -0.010165 -0.039978 -0.026516 3 C 0.002413 0.002518 0.000068 -0.157222 0.032414 -0.063348 4 C 0.006274 0.014086 -0.045671 0.434064 -0.021129 0.042022 5 C 0.003356 0.013320 0.406426 0.015317 -0.005907 0.027655 6 C -0.008600 -0.056038 -0.049177 0.048966 0.000687 -0.001003 7 C 0.012479 0.002885 0.016139 -0.014966 0.001254 -0.002023 8 C 0.019828 0.000581 -0.013795 0.003458 0.013997 -0.017411 9 H 0.000056 0.000015 0.000087 -0.000257 -0.000052 0.000067 10 H 0.003451 -0.000247 -0.000462 0.000102 -0.000000 -0.000001 11 C 0.004025 0.409605 0.004884 0.006859 -0.000019 -0.000106 12 C 0.325080 -0.025538 0.011266 0.001216 0.000005 0.000009 13 C -0.094397 -0.045377 0.000203 0.000012 0.000000 -0.000002 14 C 0.012181 0.004241 0.000230 0.000002 -0.000000 0.000000 15 H -0.000261 0.000005 -0.000000 -0.000000 -0.000000 -0.000000 16 H 0.000595 -0.000018 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000595 -0.000018 0.000000 -0.000000 0.000000 -0.000000 18 O 0.005673 0.009191 -0.000089 0.000001 0.000000 -0.000000 19 H 0.622355 0.008362 0.000106 -0.000000 -0.000000 0.000000 20 H 0.008362 0.518889 0.005107 -0.000011 -0.000000 0.000000 21 H 0.000106 0.005107 0.565167 -0.004766 -0.000001 0.000028 22 H -0.000000 -0.000011 -0.004766 0.579466 0.000060 -0.000851 23 H -0.000000 -0.000000 -0.000001 0.000060 0.533503 -0.027120 24 H 0.000000 0.000000 0.000028 -0.000851 -0.027120 0.567212 25 H 0.000000 0.000000 0.000028 -0.000851 -0.027120 -0.048744 25 1 C 0.415094 2 O -0.026516 3 C -0.063348 4 C 0.042022 5 C 0.027655 6 C -0.001003 7 C -0.002023 8 C -0.017411 9 H 0.000067 10 H -0.000001 11 C -0.000106 12 C 0.000009 13 C -0.000002 14 C 0.000000 15 H -0.000000 16 H -0.000000 17 H -0.000000 18 O -0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000028 22 H -0.000851 23 H -0.027120 24 H -0.048744 25 H 0.567212 Mulliken charges: 1 1 C -0.146955 2 O -0.471654 3 C 0.122166 4 C 0.023702 5 C -0.355347 6 C 0.943361 7 C -0.360818 8 C -0.442836 9 H 0.106668 10 H 0.088794 11 C -0.475136 12 C 0.473889 13 C 0.244807 14 C -0.517249 15 H 0.150277 16 H 0.135869 17 H 0.135869 18 O -0.484223 19 H 0.076412 20 H 0.138421 21 H 0.104001 22 H 0.095286 23 H 0.144626 24 H 0.135036 25 H 0.135036 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267743 2 O -0.471654 3 C 0.122166 4 C 0.118988 5 C -0.251346 6 C 0.943361 7 C -0.272024 8 C -0.336168 11 C -0.336716 12 C 0.550300 13 C 0.244807 14 C -0.095233 18 O -0.484223 Electronic spatial extent (au): = 4245.3009 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6514 Y= -3.0518 Z= 0.0000 Tot= 3.1205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.3342 YY= -84.5294 ZZ= -81.3831 XY= -18.4333 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.7480 YY= -7.4471 ZZ= -4.3009 XY= -18.4333 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5148 YYY= -125.3294 ZZZ= 0.0000 XYY= -3.7256 XXY= -5.5819 XXZ= 0.0000 XZZ= -0.6959 YZZ= 3.8250 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -755.1220 YYYY= -4778.4140 ZZZZ= -105.0877 XXXY= 493.1619 XXXZ= -0.0000 YYYX= 86.1646 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -790.5612 XXZZ= -152.6823 YYZZ= -820.5877 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 170.1190 N-N= 6.890069438961D+02 E-N=-2.721495524871D+03 KE= 5.734304217572D+02 Symmetry A' KE= 5.524149146674D+02 Symmetry A" KE= 2.101550708984D+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 0.017723913 0.000000000 0.031757950 2 8 0.036369603 0.000000000 0.012507747 3 6 -0.015165189 -0.000000000 -0.035829936 4 6 0.000487752 0.000000000 0.020063665 5 6 -0.026514638 -0.000000000 0.011490893 6 6 0.021300262 0.000000000 0.003605431 7 6 -0.011188974 -0.000000000 -0.034537967 8 6 0.011721755 0.000000000 -0.006997360 9 1 0.003738251 -0.000000000 -0.003913246 10 1 -0.004943614 -0.000000000 -0.008405100 11 6 -0.040259358 -0.000000000 -0.045349032 12 6 0.032526687 0.000000000 0.049491236 13 6 0.042782382 -0.000000000 -0.035960643 14 6 0.001680378 -0.000000000 -0.019830929 15 1 -0.001100206 -0.000000000 -0.001841719 16 1 -0.002928334 0.000143427 0.001884765 17 1 -0.002928334 -0.000143427 0.001884765 18 8 -0.064349800 -0.000000000 0.037088523 19 1 0.010292898 0.000000000 0.004127105 20 1 -0.004615669 -0.000000000 0.000021764 21 1 -0.004411473 -0.000000000 0.002413123 22 1 0.001127683 0.000000000 0.006656492 23 1 -0.000821875 0.000000000 0.010670505 24 1 -0.000262051 0.001331905 -0.000499016 25 1 -0.000262051 -0.001331905 -0.000499016 ------------------------------------------------------------------- Cartesian Forces: Max 0.064349800 RMS 0.017975000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074272884 RMS 0.015193193 Search for a local minimum. Step number 1 out of a maximum of 122 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 0.00237 0.00369 Eigenvalues --- 0.00369 0.01291 0.01517 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03293 0.07243 0.07243 Eigenvalues --- 0.09988 0.09988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22978 0.24000 0.25000 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 0.38761 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.64754 0.74643 RFO step: Lambda=-6.03912454D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.12005432 RMS(Int)= 0.00238665 Iteration 2 RMS(Cart)= 0.00507068 RMS(Int)= 0.00004846 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00004841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004841 ClnCor: largest displacement from symmetrization is 6.54D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04143 0.00000 -0.08156 -0.08156 2.75303 R2 2.05980 -0.00278 0.00000 -0.00515 -0.00515 2.05465 R3 2.05980 0.00113 0.00000 0.00209 0.00209 2.06189 R4 2.05980 0.00113 0.00000 0.00209 0.00209 2.06189 R5 2.83459 -0.07265 0.00000 -0.14302 -0.14302 2.69157 R6 2.69191 -0.03124 0.00000 -0.04969 -0.04968 2.64224 R7 2.69191 -0.03394 0.00000 -0.05404 -0.05403 2.63788 R8 2.69191 -0.03017 0.00000 -0.04762 -0.04761 2.64430 R9 2.05980 -0.00666 0.00000 -0.01232 -0.01232 2.04748 R10 2.69191 -0.02479 0.00000 -0.03882 -0.03883 2.65308 R11 2.05980 -0.00503 0.00000 -0.00931 -0.00931 2.05050 R12 2.69191 -0.01859 0.00000 -0.02911 -0.02912 2.66279 R13 2.91018 -0.02927 0.00000 -0.06405 -0.06405 2.84613 R14 2.69191 -0.03412 0.00000 -0.05404 -0.05405 2.63787 R15 2.05980 -0.00841 0.00000 -0.01556 -0.01556 2.04424 R16 2.05980 -0.00519 0.00000 -0.00962 -0.00962 2.05019 R17 2.47365 0.03684 0.00000 0.03936 0.03936 2.51301 R18 2.05980 -0.00401 0.00000 -0.00742 -0.00742 2.05238 R19 2.91018 -0.03164 0.00000 -0.06923 -0.06923 2.84095 R20 2.05980 -0.00685 0.00000 -0.01268 -0.01268 2.04712 R21 2.91018 -0.01790 0.00000 -0.03918 -0.03918 2.87100 R22 2.40940 -0.07427 0.00000 -0.06962 -0.06962 2.33978 R23 2.05980 -0.00165 0.00000 -0.00306 -0.00306 2.05674 R24 2.05980 0.00213 0.00000 0.00394 0.00394 2.06374 R25 2.05980 0.00213 0.00000 0.00394 0.00394 2.06374 A1 1.91063 -0.01716 0.00000 -0.06171 -0.06186 1.84877 A2 1.91063 0.00339 0.00000 0.01305 0.01284 1.92347 A3 1.91063 0.00339 0.00000 0.01305 0.01284 1.92347 A4 1.91063 0.00413 0.00000 0.01133 0.01118 1.92181 A5 1.91063 0.00413 0.00000 0.01133 0.01118 1.92181 A6 1.91063 0.00212 0.00000 0.01295 0.01266 1.92330 A7 2.09440 -0.02381 0.00000 -0.05801 -0.05801 2.03638 A8 2.09440 0.01390 0.00000 0.03447 0.03446 2.12886 A9 2.09440 -0.01994 0.00000 -0.04797 -0.04798 2.04641 A10 2.09440 0.00604 0.00000 0.01350 0.01352 2.10792 A11 2.09440 -0.00403 0.00000 -0.01139 -0.01138 2.08302 A12 2.09440 0.00318 0.00000 0.00968 0.00967 2.10407 A13 2.09440 0.00085 0.00000 0.00171 0.00170 2.09610 A14 2.09440 0.00536 0.00000 0.01512 0.01512 2.10951 A15 2.09440 -0.00280 0.00000 -0.00797 -0.00797 2.08643 A16 2.09440 -0.00256 0.00000 -0.00715 -0.00715 2.08725 A17 2.09440 -0.00964 0.00000 -0.02256 -0.02258 2.07181 A18 2.09440 -0.01117 0.00000 -0.02768 -0.02767 2.06673 A19 2.09440 0.02081 0.00000 0.05024 0.05025 2.14464 A20 2.09440 0.00510 0.00000 0.01395 0.01393 2.10833 A21 2.09440 0.00254 0.00000 0.01050 0.01051 2.10490 A22 2.09440 -0.00764 0.00000 -0.02445 -0.02444 2.06996 A23 2.09440 -0.00283 0.00000 -0.00862 -0.00861 2.08578 A24 2.09440 -0.00015 0.00000 -0.00106 -0.00107 2.09333 A25 2.09440 0.00298 0.00000 0.00968 0.00968 2.10407 A26 2.09440 0.03353 0.00000 0.09043 0.09043 2.18482 A27 2.09440 -0.01912 0.00000 -0.05330 -0.05330 2.04109 A28 2.09440 -0.01441 0.00000 -0.03712 -0.03712 2.05727 A29 2.09440 0.00038 0.00000 0.00102 0.00102 2.09541 A30 2.09440 0.00879 0.00000 0.03031 0.03031 2.12471 A31 2.09440 -0.00917 0.00000 -0.03133 -0.03133 2.06307 A32 2.09440 -0.00855 0.00000 -0.02084 -0.02084 2.07356 A33 2.09440 0.00421 0.00000 0.01026 0.01026 2.10465 A34 2.09440 0.00434 0.00000 0.01058 0.01058 2.10498 A35 1.91063 -0.00194 0.00000 -0.00541 -0.00541 1.90522 A36 1.91063 0.00155 0.00000 0.00470 0.00470 1.91533 A37 1.91063 0.00155 0.00000 0.00470 0.00470 1.91533 A38 1.91063 0.00088 0.00000 0.00427 0.00427 1.91491 A39 1.91063 0.00088 0.00000 0.00427 0.00427 1.91491 A40 1.91063 -0.00292 0.00000 -0.01251 -0.01251 1.89813 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00337 0.00000 -0.01592 -0.01602 -1.06322 D3 1.04720 0.00337 0.00000 0.01592 0.01602 1.06322 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 -1.04720 0.00084 0.00000 0.00478 0.00478 -1.04241 D44 1.04720 -0.00084 0.00000 -0.00478 -0.00478 1.04241 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 2.09440 0.00084 0.00000 0.00478 0.00478 2.09918 D47 -2.09440 -0.00084 0.00000 -0.00478 -0.00478 -2.09918 Item Value Threshold Converged? Maximum Force 0.074273 0.000450 NO RMS Force 0.015193 0.000300 NO Maximum Displacement 0.392066 0.001800 NO RMS Displacement 0.119768 0.001200 NO Predicted change in Energy=-3.113754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153421 -0.000000 0.046871 2 8 0 0.063079 -0.000000 1.500908 3 6 0 1.293689 -0.000000 2.218045 4 6 0 2.530587 0.000000 1.566067 5 6 0 3.706031 0.000000 2.325267 6 6 0 3.657238 0.000000 3.728370 7 6 0 2.398558 0.000000 4.361819 8 6 0 1.221101 0.000000 3.612063 9 1 0 0.254079 0.000000 4.103898 10 1 0 2.325219 0.000000 5.441096 11 6 0 4.956187 0.000000 4.490658 12 6 0 5.066876 0.000000 5.815871 13 6 0 6.426225 0.000000 6.457958 14 6 0 6.519566 0.000000 7.974356 15 1 0 7.567656 0.000000 8.267757 16 1 0 6.025003 0.887721 8.374359 17 1 0 6.025003 -0.887721 8.374359 18 8 0 7.451150 0.000000 5.763285 19 1 0 4.196192 0.000000 6.460407 20 1 0 5.870667 0.000000 3.904755 21 1 0 4.667639 0.000000 1.822576 22 1 0 2.582764 -0.000000 0.483845 23 1 0 -0.871602 -0.000000 -0.315752 24 1 0 0.673538 0.894856 -0.298419 25 1 0 0.673538 -0.894856 -0.298419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.456841 0.000000 3 C 2.452388 1.424319 0.000000 4 C 2.821148 2.468369 1.398211 0.000000 5 C 4.220441 3.735059 2.414724 1.399304 0.000000 6 C 5.082339 4.228423 2.804897 2.438216 1.403951 7 C 4.864095 3.693139 2.411743 2.798868 2.420130 8 C 3.721631 2.407902 1.395907 2.429168 2.798342 9 H 4.058276 2.609988 2.153423 3.409264 3.883233 10 H 5.815013 4.543386 3.384097 3.880468 3.408084 11 C 6.543226 5.734205 4.310297 3.799575 2.500362 12 C 7.577823 6.607335 5.213568 4.949100 3.746494 13 C 8.969399 8.066100 6.657311 6.253527 4.947585 14 C 10.167243 9.142852 7.774632 7.548385 6.310958 15 H 11.070404 10.104896 8.715600 8.383598 7.086984 16 H 10.227932 9.142041 7.814959 7.704014 6.538899 17 H 10.227932 9.142041 7.814959 7.704014 6.538899 18 O 9.270072 8.529445 7.105142 6.467501 5.083885 19 H 7.581388 6.455947 5.140249 5.169991 4.164090 20 H 6.897114 6.285424 4.877881 4.077450 2.679633 21 H 4.850907 4.615783 3.397048 2.152391 1.085075 22 H 2.468330 2.717210 2.160825 1.083479 2.156980 23 H 1.087275 2.043008 3.332958 3.887947 5.284855 24 H 1.091107 2.100240 2.741887 2.779515 4.108589 25 H 1.091107 2.100240 2.741887 2.779515 4.108589 6 7 8 9 10 6 C 0.000000 7 C 1.409089 0.000000 8 C 2.438911 1.395901 0.000000 9 H 3.423815 2.159934 1.084912 0.000000 10 H 2.169725 1.081766 2.136454 2.465303 0.000000 11 C 1.506105 2.560872 3.837029 4.717987 2.797378 12 C 2.518876 3.038780 4.432465 5.108215 2.767153 13 C 3.888180 4.540474 5.932321 6.605830 4.225194 14 C 5.120676 5.480249 6.863186 7.364562 4.899995 15 H 5.991444 6.478883 7.871101 8.415826 5.955934 16 H 5.289573 5.480842 6.822389 7.233841 4.804215 17 H 5.289573 5.480842 6.822389 7.233841 4.804215 18 O 4.305188 5.243356 6.590998 7.385891 5.136046 19 H 2.784690 2.763251 4.118765 4.592754 2.130618 20 H 2.220446 3.502063 4.658769 5.620117 3.864006 21 H 2.157072 3.405361 3.883412 4.968294 4.310524 22 H 3.417812 3.882347 3.411726 4.304365 4.963937 23 H 6.071681 5.707330 4.450521 4.560753 6.584904 24 H 5.090998 5.049186 4.048761 4.511886 6.039110 25 H 5.090998 5.049186 4.048761 4.511886 6.039110 11 12 13 14 15 11 C 0.000000 12 C 1.329827 0.000000 13 C 2.455867 1.503366 0.000000 14 C 3.818417 2.601801 1.519268 0.000000 15 H 4.591976 3.502235 2.139681 1.088382 0.000000 16 H 4.124749 2.872616 2.149796 1.092083 1.783028 17 H 4.124749 2.872616 2.149796 1.092083 1.783028 18 O 2.800789 2.384854 1.238160 2.399309 2.507181 19 H 2.111280 1.083289 2.230034 2.773104 3.825347 20 H 1.086074 2.073269 2.612946 4.121009 4.681405 21 H 2.683639 4.013202 4.957760 6.424486 7.067563 22 H 4.657005 5.882288 7.103677 8.462043 9.243292 23 H 7.554118 8.535942 9.956979 11.106541 12.037346 24 H 6.486687 7.582000 8.918677 10.169347 11.032180 25 H 6.486687 7.582000 8.918677 10.169347 11.032180 16 17 18 19 20 16 H 0.000000 17 H 1.775443 0.000000 18 O 3.104779 3.104779 0.000000 19 H 2.792098 2.792098 3.328772 0.000000 20 H 4.559521 4.559521 2.439684 3.055359 0.000000 21 H 6.749544 6.749544 4.824636 4.661731 2.404734 22 H 8.654322 8.654322 7.181481 6.190513 4.744780 23 H 11.129656 11.129656 10.306448 8.461611 7.954299 24 H 10.190943 10.345668 9.136795 7.674085 6.743707 25 H 10.345668 10.190943 9.136795 7.674085 6.743707 21 22 23 24 25 21 H 0.000000 22 H 2.477682 0.000000 23 H 5.937646 3.545701 0.000000 24 H 4.610014 2.248965 1.785645 0.000000 25 H 4.610014 2.248965 1.785645 1.789713 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 4.953970 -0.935908 0.000000 2 8 0 3.749529 -1.755486 0.000000 3 6 0 2.504877 -1.063007 0.000000 4 6 0 2.434515 0.333433 0.000000 5 6 0 1.181834 0.957005 0.000000 6 6 0 -0.000000 0.199148 -0.000000 7 6 0 0.097411 -1.206570 0.000000 8 6 0 1.342997 -1.836693 0.000000 9 1 0 1.413393 -2.919318 0.000000 10 1 0 -0.793395 -1.820315 -0.000000 11 6 0 -1.318352 0.927365 -0.000000 12 6 0 -2.514568 0.346411 -0.000000 13 6 0 -3.760360 1.187904 -0.000000 14 6 0 -5.112152 0.494483 -0.000000 15 1 0 -5.899247 1.246186 -0.000000 16 1 0 -5.203836 -0.134952 -0.887721 17 1 0 -5.203836 -0.134952 0.887721 18 8 0 -3.685848 2.423820 -0.000000 19 1 0 -2.624656 -0.731270 -0.000000 20 1 0 -1.281037 2.012797 -0.000000 21 1 0 1.123537 2.040513 0.000000 22 1 0 3.338652 0.930479 0.000000 23 1 0 5.788829 -1.632454 0.000000 24 1 0 4.985559 -0.312410 -0.894856 25 1 0 4.985559 -0.312410 0.894856 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2269335 0.2739925 0.2533600 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 700.2329910474 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= 1.30D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 9.45D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385085/Gau-39811.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.863180 0.000000 -0.000000 -0.504897 Ang= -60.65 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") 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) = -576.991821316 A.U. after 13 cycles NFock= 13 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 0.000707011 0.000000000 0.019414945 2 8 0.028123137 0.000000000 0.006006532 3 6 -0.023364320 -0.000000000 -0.026680795 4 6 0.003452854 0.000000000 0.006042336 5 6 -0.009960894 -0.000000000 0.002213807 6 6 0.021623859 0.000000000 0.008378147 7 6 -0.005474401 -0.000000000 -0.012238694 8 6 0.006924382 0.000000000 0.005309764 9 1 0.000971056 -0.000000000 -0.002001710 10 1 0.000167722 0.000000000 0.000006639 11 6 -0.029130117 -0.000000000 -0.019604702 12 6 0.015818206 0.000000000 0.017014726 13 6 0.016062909 -0.000000000 -0.020068913 14 6 -0.000132230 -0.000000000 -0.007901114 15 1 -0.000432847 -0.000000000 0.000088581 16 1 -0.001598743 -0.000390547 0.001737563 17 1 -0.001598743 0.000390547 0.001737563 18 8 -0.021623694 0.000000000 0.016946445 19 1 0.000636288 0.000000000 0.001526292 20 1 -0.000695868 -0.000000000 -0.000108136 21 1 -0.000960028 -0.000000000 0.000566158 22 1 0.001489841 0.000000000 0.003004805 23 1 -0.000165027 0.000000000 0.001557370 24 1 -0.000420176 0.000510202 -0.001473804 25 1 -0.000420176 -0.000510202 -0.001473804 ------------------------------------------------------------------- Cartesian Forces: Max 0.029130117 RMS 0.009450963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036139719 RMS 0.006108148 Search for a local minimum. Step number 2 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.14D-02 DEPred=-3.11D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0295D-01 Trust test= 1.01D+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 0.00237 0.00369 Eigenvalues --- 0.00369 0.01280 0.01521 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01777 0.01819 0.03293 0.07213 0.07238 Eigenvalues --- 0.09880 0.10346 0.15863 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16401 0.20921 Eigenvalues --- 0.22000 0.22222 0.22799 0.23311 0.24079 Eigenvalues --- 0.25000 0.25000 0.25000 0.26138 0.27261 Eigenvalues --- 0.28519 0.29285 0.31525 0.32477 0.34798 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35147 0.38285 0.38930 0.41664 0.41790 Eigenvalues --- 0.41790 0.46503 0.64897 0.73386 RFO step: Lambda=-6.90378752D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.49859. Iteration 1 RMS(Cart)= 0.06979714 RMS(Int)= 0.00184854 Iteration 2 RMS(Cart)= 0.00310026 RMS(Int)= 0.00005941 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00005933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005933 ClnCor: largest displacement from symmetrization is 1.88D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75303 -0.01801 -0.04066 -0.02731 -0.06798 2.68506 R2 2.05465 -0.00036 -0.00257 0.00183 -0.00074 2.05391 R3 2.06189 0.00068 0.00104 0.00152 0.00256 2.06446 R4 2.06189 0.00068 0.00104 0.00152 0.00256 2.06446 R5 2.69157 -0.03614 -0.07131 -0.06852 -0.13982 2.55175 R6 2.64224 -0.00531 -0.02477 0.01297 -0.01179 2.63045 R7 2.63788 -0.00333 -0.02694 0.02241 -0.00453 2.63335 R8 2.64430 -0.00812 -0.02374 0.00153 -0.02220 2.62210 R9 2.04748 -0.00293 -0.00614 -0.00430 -0.01044 2.03703 R10 2.65308 -0.00586 -0.01936 0.00348 -0.01588 2.63720 R11 2.05050 -0.00111 -0.00464 0.00138 -0.00326 2.04724 R12 2.66279 -0.00626 -0.01452 -0.00430 -0.01882 2.64397 R13 2.84613 -0.02394 -0.03194 -0.07867 -0.11061 2.73552 R14 2.63787 -0.01167 -0.02695 -0.00747 -0.03442 2.60345 R15 2.04424 -0.00000 -0.00776 0.01013 0.00238 2.04662 R16 2.05019 -0.00177 -0.00479 -0.00119 -0.00599 2.04420 R17 2.51301 0.01164 0.01962 0.00368 0.02331 2.53632 R18 2.05238 -0.00053 -0.00370 0.00262 -0.00108 2.05130 R19 2.84095 -0.01162 -0.03452 -0.01200 -0.04652 2.79443 R20 2.04712 0.00040 -0.00632 0.00995 0.00362 2.05074 R21 2.87100 -0.00456 -0.01953 0.00351 -0.01602 2.85498 R22 2.33978 -0.02741 -0.03471 -0.01466 -0.04937 2.29041 R23 2.05674 -0.00039 -0.00152 0.00034 -0.00118 2.05556 R24 2.06374 0.00104 0.00196 0.00183 0.00379 2.06752 R25 2.06374 0.00104 0.00196 0.00183 0.00379 2.06752 A1 1.84877 -0.00352 -0.03084 0.01740 -0.01350 1.83528 A2 1.92347 0.00229 0.00640 0.01118 0.01735 1.94082 A3 1.92347 0.00229 0.00640 0.01118 0.01735 1.94082 A4 1.92181 -0.00040 0.00557 -0.01498 -0.00946 1.91235 A5 1.92181 -0.00040 0.00557 -0.01498 -0.00946 1.91235 A6 1.92330 -0.00035 0.00631 -0.00890 -0.00296 1.92034 A7 2.03638 0.00432 -0.02892 0.06643 0.03751 2.07389 A8 2.12886 0.01222 0.01718 0.04626 0.06343 2.19229 A9 2.04641 -0.01028 -0.02392 -0.02610 -0.05002 1.99639 A10 2.10792 -0.00193 0.00674 -0.02016 -0.01341 2.09451 A11 2.08302 -0.00117 -0.00567 0.00164 -0.00402 2.07900 A12 2.10407 0.00225 0.00482 0.01086 0.01568 2.11975 A13 2.09610 -0.00109 0.00085 -0.01251 -0.01166 2.08443 A14 2.10951 0.00299 0.00754 0.00803 0.01557 2.12508 A15 2.08643 -0.00144 -0.00397 -0.00315 -0.00713 2.07930 A16 2.08725 -0.00156 -0.00356 -0.00488 -0.00844 2.07881 A17 2.07181 -0.00292 -0.01126 -0.00277 -0.01404 2.05777 A18 2.06673 0.00041 -0.01379 0.02296 0.00917 2.07590 A19 2.14464 0.00252 0.02505 -0.02018 0.00487 2.14952 A20 2.10833 0.00160 0.00695 -0.00188 0.00505 2.11338 A21 2.10490 -0.00097 0.00524 -0.01503 -0.00979 2.09511 A22 2.06996 -0.00063 -0.01218 0.01691 0.00474 2.07470 A23 2.08578 0.00143 -0.00429 0.01514 0.01084 2.09663 A24 2.09333 -0.00209 -0.00053 -0.01548 -0.01601 2.07732 A25 2.10407 0.00066 0.00483 0.00034 0.00516 2.10924 A26 2.18482 0.00875 0.04509 -0.00918 0.03591 2.22073 A27 2.04109 -0.00486 -0.02658 0.00698 -0.01959 2.02150 A28 2.05727 -0.00390 -0.01851 0.00219 -0.01632 2.04096 A29 2.09541 0.00302 0.00051 0.01918 0.01969 2.11510 A30 2.12471 0.00013 0.01511 -0.02033 -0.00522 2.11949 A31 2.06307 -0.00316 -0.01562 0.00115 -0.01447 2.04860 A32 2.07356 -0.00788 -0.01039 -0.03104 -0.04143 2.03213 A33 2.10465 0.00616 0.00511 0.02855 0.03366 2.13831 A34 2.10498 0.00172 0.00528 0.00249 0.00777 2.11274 A35 1.90522 0.00017 -0.00270 0.00931 0.00655 1.91177 A36 1.91533 0.00142 0.00234 0.00722 0.00953 1.92486 A37 1.91533 0.00142 0.00234 0.00722 0.00953 1.92486 A38 1.91491 -0.00024 0.00213 -0.00241 -0.00034 1.91456 A39 1.91491 -0.00024 0.00213 -0.00241 -0.00034 1.91456 A40 1.89813 -0.00254 -0.00624 -0.01900 -0.02522 1.87290 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06322 -0.00129 -0.00799 -0.00181 -0.01005 -1.07326 D3 1.06322 0.00129 0.00799 0.00181 0.01005 1.07326 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.04241 0.00068 0.00238 0.00722 0.00964 -1.03278 D44 1.04241 -0.00068 -0.00238 -0.00722 -0.00964 1.03278 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 2.09918 0.00068 0.00238 0.00722 0.00964 2.10882 D47 -2.09918 -0.00068 -0.00238 -0.00722 -0.00964 -2.10882 Item Value Threshold Converged? Maximum Force 0.036140 0.000450 NO RMS Force 0.006108 0.000300 NO Maximum Displacement 0.366468 0.001800 NO RMS Displacement 0.070054 0.001200 NO Predicted change in Energy=-8.258330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123822 -0.000000 0.137363 2 8 0 0.157485 -0.000000 1.557834 3 6 0 1.355595 -0.000000 2.180666 4 6 0 2.596693 0.000000 1.550379 5 6 0 3.747592 0.000000 2.325456 6 6 0 3.694014 0.000000 3.719972 7 6 0 2.433307 0.000000 4.326748 8 6 0 1.280649 0.000000 3.572158 9 1 0 0.307880 0.000000 4.045325 10 1 0 2.351357 0.000000 5.406667 11 6 0 4.932995 0.000000 4.468567 12 6 0 5.075575 0.000000 5.803133 13 6 0 6.414812 0.000000 6.430140 14 6 0 6.450256 0.000000 7.940514 15 1 0 7.483640 0.000000 8.280115 16 1 0 5.933427 0.881243 8.332081 17 1 0 5.933427 -0.881243 8.332081 18 8 0 7.438218 0.000000 5.780779 19 1 0 4.215036 0.000000 6.464303 20 1 0 5.842999 0.000000 3.876784 21 1 0 4.713667 0.000000 1.835200 22 1 0 2.681815 -0.000000 0.475794 23 1 0 -0.931705 -0.000000 -0.121825 24 1 0 0.600425 0.895041 -0.269117 25 1 0 0.600425 -0.895041 -0.269117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420870 0.000000 3 C 2.385865 1.350328 0.000000 4 C 2.848106 2.439219 1.391972 0.000000 5 C 4.233138 3.671254 2.396375 1.387556 0.000000 6 C 5.057802 4.145103 2.799584 2.431306 1.395545 7 C 4.783792 3.584166 2.401485 2.781172 2.394267 8 C 3.624371 2.306296 1.393509 2.412376 2.764068 9 H 3.912295 2.492034 2.138846 3.385767 3.845721 10 H 5.720793 4.430190 3.376185 3.864083 3.382799 11 C 6.472053 5.592661 4.246444 3.738198 2.449103 12 C 7.524680 6.496936 5.192352 4.922476 3.722604 13 C 8.898067 7.930543 6.607096 6.195974 4.895150 14 C 10.045543 8.963122 7.689696 7.462155 6.231634 15 H 10.975944 9.942918 8.646168 8.316947 7.029653 16 H 10.083725 8.945866 7.718358 7.609327 6.452442 17 H 10.083725 8.945866 7.718358 7.609327 6.452442 18 O 9.238426 8.416788 7.068176 6.429358 5.055687 19 H 7.534468 6.366880 5.150335 5.173556 4.165161 20 H 6.833173 6.140244 4.797251 3.993828 2.607173 21 H 4.893805 4.564617 3.375796 2.136048 1.083352 22 H 2.580283 2.746462 2.159965 1.077952 2.134744 23 H 1.086884 2.001896 3.245490 3.904595 5.280625 24 H 1.092463 2.082077 2.715293 2.845479 4.175831 25 H 1.092463 2.082077 2.715293 2.845479 4.175831 6 7 8 9 10 6 C 0.000000 7 C 1.399128 0.000000 8 C 2.417887 1.377688 0.000000 9 H 3.401728 2.143977 1.081743 0.000000 10 H 2.155844 1.083024 2.124108 2.455412 0.000000 11 C 1.447573 2.503708 3.760742 4.644440 2.746795 12 C 2.499654 3.026763 4.402125 5.081417 2.752916 13 C 3.840280 4.502959 5.876026 6.556063 4.190366 14 C 5.040817 5.403257 6.768113 7.273326 4.818853 15 H 5.929264 6.413656 7.787295 8.332165 5.881924 16 H 5.202221 5.391672 6.714298 7.127387 4.708064 17 H 5.202221 5.391672 6.714298 7.127387 4.708064 18 O 4.273872 5.211846 6.541686 7.338495 5.100599 19 H 2.793352 2.782751 4.120088 4.595358 2.142870 20 H 2.154699 3.439254 4.572508 5.537684 3.812100 21 H 2.142909 3.377551 3.847419 4.929058 4.282042 22 H 3.398418 3.858964 3.398638 4.286855 4.941934 23 H 6.013043 5.577912 4.305813 4.347610 6.429830 24 H 5.126814 5.028173 4.002399 4.416004 6.006778 25 H 5.126814 5.028173 4.002399 4.416004 6.006778 11 12 13 14 15 11 C 0.000000 12 C 1.342161 0.000000 13 C 2.458363 1.478747 0.000000 14 C 3.788996 2.541288 1.510790 0.000000 15 H 4.586250 3.454594 2.136540 1.087756 0.000000 16 H 4.087076 2.812130 2.150744 1.094087 1.783942 17 H 4.087076 2.812130 2.150744 1.094087 1.783942 18 O 2.828081 2.362748 1.212035 2.374979 2.499749 19 H 2.120950 1.085207 2.200042 2.678695 3.739111 20 H 1.085502 2.073586 2.616600 4.108851 4.699045 21 H 2.642485 3.984403 4.899731 6.347487 7.014962 22 H 4.583672 5.840431 7.027767 8.362009 9.163240 23 H 7.447577 8.437567 9.843757 10.931361 11.891620 24 H 6.482123 7.596071 8.915618 10.120260 11.012226 25 H 6.482123 7.596071 8.915618 10.120260 11.012226 16 17 18 19 20 16 H 0.000000 17 H 1.762486 0.000000 18 O 3.090328 3.090328 0.000000 19 H 2.686643 2.686643 3.294861 0.000000 20 H 4.542514 4.542514 2.483932 3.057044 0.000000 21 H 6.668873 6.668873 4.794869 4.655881 2.333122 22 H 8.548147 8.548147 7.125043 6.181668 4.643256 23 H 10.925894 10.925894 10.241891 8.358590 7.866733 24 H 10.120361 10.275053 9.173753 7.694508 6.743455 25 H 10.275053 10.120361 9.173753 7.694508 6.743455 21 22 23 24 25 21 H 0.000000 22 H 2.444669 0.000000 23 H 5.974962 3.662605 0.000000 24 H 4.706167 2.384989 1.780510 0.000000 25 H 4.706167 2.384989 1.780510 1.790082 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 4.870841 -1.141615 -0.000000 2 8 0 3.615309 -1.806830 -0.000000 3 6 0 2.486166 -1.066274 -0.000000 4 6 0 2.429093 0.324527 0.000000 5 6 0 1.190233 0.949457 0.000000 6 6 0 0.000000 0.220833 0.000000 7 6 0 0.087170 -1.175576 -0.000000 8 6 0 1.309019 -1.812057 -0.000000 9 1 0 1.371939 -2.891969 -0.000000 10 1 0 -0.814768 -1.775117 -0.000000 11 6 0 -1.258831 0.935546 0.000000 12 6 0 -2.492686 0.407345 0.000000 13 6 0 -3.694479 1.268964 0.000000 14 6 0 -5.029303 0.561342 0.000000 15 1 0 -5.830839 1.296702 0.000000 16 1 0 -5.118148 -0.080953 -0.881243 17 1 0 -5.118148 -0.080953 0.881243 18 8 0 -3.628466 2.479200 0.000000 19 1 0 -2.648638 -0.666598 -0.000000 20 1 0 -1.187592 2.018708 0.000000 21 1 0 1.145492 2.031885 0.000000 22 1 0 3.324828 0.924227 0.000000 23 1 0 5.613059 -1.935611 -0.000000 24 1 0 4.992364 -0.527117 -0.895041 25 1 0 4.992364 -0.527117 0.895041 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3061891 0.2799557 0.2589418 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 708.2872138535 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= 1.14D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 8.50D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385085/Gau-39811.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999935 0.000000 0.000000 0.011425 Ang= 1.31 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) = -576.998235286 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0038 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 -0.001661376 -0.000000000 0.000706529 2 8 -0.004052282 -0.000000000 -0.005189720 3 6 -0.001414645 -0.000000000 -0.000118032 4 6 0.000375730 -0.000000000 -0.001052294 5 6 -0.000288550 -0.000000000 -0.001597171 6 6 0.004075036 0.000000000 -0.001341339 7 6 -0.006305206 -0.000000000 0.001809485 8 6 0.003692069 0.000000000 0.008644200 9 1 -0.000941753 -0.000000000 -0.000697169 10 1 -0.000222336 -0.000000000 -0.000369516 11 6 0.000478096 0.000000000 0.001958778 12 6 0.001026341 0.000000000 0.001126843 13 6 -0.007779033 -0.000000000 0.003367747 14 6 0.000211270 0.000000000 0.002170133 15 1 0.000090014 0.000000000 0.000658147 16 1 -0.000241425 -0.000194825 0.000322222 17 1 -0.000241425 0.000194825 0.000322222 18 8 0.009803251 0.000000000 -0.006274320 19 1 0.000782489 0.000000000 0.000009327 20 1 0.001648722 0.000000000 0.000813691 21 1 0.000444010 0.000000000 -0.000267847 22 1 -0.000458316 -0.000000000 -0.002190300 23 1 -0.000163057 -0.000000000 -0.001567594 24 1 0.000571190 0.000337137 -0.000622012 25 1 0.000571190 -0.000337137 -0.000622012 ------------------------------------------------------------------- Cartesian Forces: Max 0.009803251 RMS 0.002412676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011639303 RMS 0.002315062 Search for a local minimum. Step number 3 out of a maximum of 122 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= -6.41D-03 DEPred=-8.26D-03 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4744D-01 Trust test= 7.77D-01 RLast= 2.49D-01 DXMaxT set to 7.47D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.00369 0.01272 0.01516 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01779 0.01826 0.03293 0.07110 0.07133 Eigenvalues --- 0.09701 0.10370 0.15668 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16063 0.16383 0.20401 Eigenvalues --- 0.22000 0.22141 0.22974 0.23616 0.24730 Eigenvalues --- 0.25000 0.25000 0.25571 0.26939 0.28353 Eigenvalues --- 0.29207 0.29877 0.31923 0.32525 0.34801 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34970 Eigenvalues --- 0.35092 0.38264 0.39041 0.41495 0.41790 Eigenvalues --- 0.41873 0.49490 0.64381 0.77476 RFO step: Lambda=-8.60678585D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.15859. Iteration 1 RMS(Cart)= 0.04010692 RMS(Int)= 0.00025890 Iteration 2 RMS(Cart)= 0.00063150 RMS(Int)= 0.00000700 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000699 ClnCor: largest displacement from symmetrization is 5.39D-09 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68506 0.00212 0.01078 -0.00810 0.00268 2.68774 R2 2.05391 0.00053 0.00012 0.00102 0.00113 2.05504 R3 2.06446 0.00076 -0.00041 0.00230 0.00189 2.06635 R4 2.06446 0.00076 -0.00041 0.00230 0.00189 2.06635 R5 2.55175 0.00757 0.02217 -0.00763 0.01454 2.56629 R6 2.63045 0.00225 0.00187 0.00124 0.00311 2.63356 R7 2.63335 0.00820 0.00072 0.01443 0.01514 2.64849 R8 2.62210 0.00297 0.00352 0.00100 0.00453 2.62663 R9 2.03703 0.00215 0.00166 0.00312 0.00477 2.04181 R10 2.63720 0.00400 0.00252 0.00443 0.00696 2.64415 R11 2.04724 0.00052 0.00052 0.00045 0.00097 2.04821 R12 2.64397 0.00755 0.00299 0.01153 0.01451 2.65848 R13 2.73552 0.00726 0.01754 0.00078 0.01833 2.75384 R14 2.60345 0.00144 0.00546 -0.00380 0.00166 2.60511 R15 2.04662 -0.00035 -0.00038 -0.00090 -0.00128 2.04534 R16 2.04420 0.00054 0.00095 0.00006 0.00101 2.04520 R17 2.53632 0.00208 -0.00370 0.00709 0.00340 2.53971 R18 2.05130 0.00094 0.00017 0.00187 0.00204 2.05335 R19 2.79443 0.00191 0.00738 -0.00439 0.00299 2.79742 R20 2.05074 -0.00061 -0.00057 -0.00125 -0.00182 2.04892 R21 2.85498 0.00347 0.00254 0.00625 0.00879 2.86377 R22 2.29041 0.01164 0.00783 0.00420 0.01203 2.30245 R23 2.05556 0.00029 0.00019 0.00042 0.00061 2.05617 R24 2.06752 0.00007 -0.00060 0.00090 0.00030 2.06783 R25 2.06752 0.00007 -0.00060 0.00090 0.00030 2.06783 A1 1.83528 0.00238 0.00214 0.00775 0.00987 1.84515 A2 1.94082 -0.00003 -0.00275 0.00322 0.00048 1.94130 A3 1.94082 -0.00003 -0.00275 0.00322 0.00048 1.94130 A4 1.91235 -0.00068 0.00150 -0.00393 -0.00244 1.90991 A5 1.91235 -0.00068 0.00150 -0.00393 -0.00244 1.90991 A6 1.92034 -0.00086 0.00047 -0.00598 -0.00548 1.91486 A7 2.07389 -0.00110 -0.00595 0.00066 -0.00529 2.06860 A8 2.19229 -0.00487 -0.01006 -0.00408 -0.01414 2.17815 A9 1.99639 0.00717 0.00793 0.01404 0.02198 2.01836 A10 2.09451 -0.00230 0.00213 -0.00996 -0.00784 2.08667 A11 2.07900 0.00128 0.00064 0.00269 0.00333 2.08234 A12 2.11975 -0.00128 -0.00249 -0.00197 -0.00446 2.11529 A13 2.08443 0.00000 0.00185 -0.00072 0.00113 2.08556 A14 2.12508 0.00200 -0.00247 0.00997 0.00750 2.13258 A15 2.07930 -0.00104 0.00113 -0.00508 -0.00396 2.07534 A16 2.07881 -0.00096 0.00134 -0.00488 -0.00355 2.07526 A17 2.05777 -0.00281 0.00223 -0.01289 -0.01066 2.04711 A18 2.07590 -0.00027 -0.00145 -0.00018 -0.00164 2.07426 A19 2.14952 0.00309 -0.00077 0.01307 0.01230 2.16181 A20 2.11338 0.00078 -0.00080 0.00457 0.00377 2.11715 A21 2.09511 -0.00014 0.00155 -0.00145 0.00010 2.09521 A22 2.07470 -0.00065 -0.00075 -0.00312 -0.00387 2.07083 A23 2.09663 0.00105 -0.00172 0.00562 0.00389 2.10052 A24 2.07732 -0.00158 0.00254 -0.01057 -0.00803 2.06929 A25 2.10924 0.00054 -0.00082 0.00495 0.00414 2.11337 A26 2.22073 0.00485 -0.00569 0.02817 0.02247 2.24320 A27 2.02150 -0.00081 0.00311 -0.00631 -0.00320 2.01830 A28 2.04096 -0.00405 0.00259 -0.02186 -0.01927 2.02169 A29 2.11510 0.00023 -0.00312 0.00434 0.00122 2.11632 A30 2.11949 0.00038 0.00083 0.00276 0.00359 2.12308 A31 2.04860 -0.00061 0.00229 -0.00711 -0.00481 2.04378 A32 2.03213 -0.00110 0.00657 -0.01147 -0.00490 2.02723 A33 2.13831 0.00050 -0.00534 0.00776 0.00242 2.14073 A34 2.11274 0.00060 -0.00123 0.00371 0.00248 2.11522 A35 1.91177 0.00086 -0.00104 0.00684 0.00580 1.91757 A36 1.92486 0.00018 -0.00151 0.00224 0.00073 1.92559 A37 1.92486 0.00018 -0.00151 0.00224 0.00073 1.92559 A38 1.91456 -0.00036 0.00005 -0.00037 -0.00031 1.91425 A39 1.91456 -0.00036 0.00005 -0.00037 -0.00031 1.91425 A40 1.87290 -0.00055 0.00400 -0.01094 -0.00694 1.86596 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07326 0.00058 0.00159 0.00155 0.00318 -1.07008 D3 1.07326 -0.00058 -0.00159 -0.00155 -0.00318 1.07008 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.03278 0.00022 -0.00153 0.00535 0.00382 -1.02895 D44 1.03278 -0.00022 0.00153 -0.00535 -0.00382 1.02895 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 2.10882 0.00022 -0.00153 0.00535 0.00382 2.11264 D47 -2.10882 -0.00022 0.00153 -0.00535 -0.00382 -2.11264 Item Value Threshold Converged? Maximum Force 0.011639 0.000450 NO RMS Force 0.002315 0.000300 NO Maximum Displacement 0.156442 0.001800 NO RMS Displacement 0.040401 0.001200 NO Predicted change in Energy=-6.985673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143630 -0.000000 0.097594 2 8 0 0.133326 -0.000000 1.519845 3 6 0 1.321799 -0.000000 2.176926 4 6 0 2.571549 0.000000 1.560241 5 6 0 3.718046 0.000000 2.346059 6 6 0 3.663382 0.000000 3.744217 7 6 0 2.388921 0.000000 4.339912 8 6 0 1.241280 0.000000 3.576132 9 1 0 0.262556 0.000000 4.038105 10 1 0 2.294684 0.000000 5.418150 11 6 0 4.911388 0.000000 4.496626 12 6 0 5.085434 0.000000 5.829266 13 6 0 6.439715 0.000000 6.427012 14 6 0 6.501488 0.000000 7.941193 15 1 0 7.539021 0.000000 8.268975 16 1 0 5.988251 0.879117 8.342586 17 1 0 5.988251 -0.879117 8.342586 18 8 0 7.455377 0.000000 5.754008 19 1 0 4.243824 0.000000 6.512841 20 1 0 5.819825 0.000000 3.900465 21 1 0 4.686639 0.000000 1.859656 22 1 0 2.664463 -0.000000 0.483765 23 1 0 -0.901019 -0.000000 -0.204610 24 1 0 0.635790 0.894141 -0.294774 25 1 0 0.635790 -0.894141 -0.294774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422289 0.000000 3 C 2.389918 1.358022 0.000000 4 C 2.834454 2.438558 1.393619 0.000000 5 C 4.222801 3.678701 2.402208 1.389951 0.000000 6 C 5.068187 4.172424 2.817696 2.441690 1.399226 7 C 4.799853 3.611161 2.411899 2.785664 2.396252 8 C 3.647611 2.335782 1.401521 2.415250 2.765402 9 H 3.942305 2.521574 2.141491 3.386925 3.847523 10 H 5.738933 4.457381 3.384085 3.867830 3.385809 11 C 6.487142 5.629485 4.273892 3.754624 2.459473 12 C 7.567925 6.564639 5.244476 4.954210 3.741989 13 C 8.927610 7.990671 6.652540 6.216765 4.905269 14 C 10.096753 9.043628 7.749577 7.494062 6.249246 15 H 11.021038 10.019734 8.704419 8.347628 7.048460 16 H 10.144572 9.033426 7.782286 7.645057 6.471863 17 H 10.144572 9.033426 7.782286 7.645057 6.471863 18 O 9.244278 8.458166 7.100443 6.437349 5.057842 19 H 7.613606 6.467318 5.228612 5.227308 4.199823 20 H 6.832351 6.164708 4.816930 4.003491 2.614126 21 H 4.872761 4.565976 3.379764 2.136178 1.083864 22 H 2.550241 2.734980 2.160912 1.080479 2.139667 23 H 1.087483 2.010875 3.257705 3.895309 5.276521 24 H 1.093464 2.084419 2.716505 2.826258 4.156175 25 H 1.093464 2.084419 2.716505 2.826258 4.156175 6 7 8 9 10 6 C 0.000000 7 C 1.406806 0.000000 8 C 2.427928 1.378564 0.000000 9 H 3.413501 2.147677 1.082275 0.000000 10 H 2.162264 1.082348 2.121954 2.456434 0.000000 11 C 1.457271 2.527331 3.783782 4.671390 2.774229 12 C 2.523819 3.080480 4.455798 5.144746 2.820869 13 C 3.860753 4.556854 5.928849 6.623003 4.266039 14 C 5.066503 5.466483 6.835463 7.359237 4.905400 15 H 5.957685 6.477736 7.853937 8.417078 5.969110 16 H 5.227127 5.454303 6.784222 7.216993 4.792454 17 H 5.227127 5.454303 6.784222 7.216993 4.792454 18 O 4.291676 5.260099 6.584691 7.394660 5.171610 19 H 2.828815 2.856972 4.199945 4.687731 2.235509 20 H 2.162096 3.458933 4.590018 5.558973 3.837966 21 H 2.144440 3.381002 3.849259 4.931344 4.287695 22 H 3.410042 3.865979 3.404142 4.289813 4.948221 23 H 6.035478 5.610382 4.345510 4.399380 6.467453 24 H 5.126329 5.035203 4.018709 4.439891 6.015722 25 H 5.126329 5.035203 4.018709 4.439891 6.015722 11 12 13 14 15 11 C 0.000000 12 C 1.343958 0.000000 13 C 2.462148 1.480330 0.000000 14 C 3.793871 2.542724 1.515440 0.000000 15 H 4.597289 3.460097 2.145064 1.088078 0.000000 16 H 4.089485 2.811530 2.155479 1.094246 1.784139 17 H 4.089485 2.811530 2.155479 1.094246 1.784139 18 O 2.837761 2.371138 1.218402 2.386143 2.516358 19 H 2.123856 1.084242 2.197567 2.671561 3.733942 20 H 1.086584 2.063881 2.601481 4.097822 4.694626 21 H 2.646530 3.989592 4.892240 6.346555 7.015372 22 H 4.599101 5.868176 7.040931 8.386656 9.185359 23 H 7.475674 8.499723 9.892664 11.006872 11.959763 24 H 6.483652 7.622512 8.925662 10.150717 11.035936 25 H 6.483652 7.622512 8.925662 10.150717 11.035936 16 17 18 19 20 16 H 0.000000 17 H 1.758233 0.000000 18 O 3.102586 3.102586 0.000000 19 H 2.676534 2.676534 3.299984 0.000000 20 H 4.531407 4.531407 2.471974 3.050948 0.000000 21 H 6.670488 6.670488 4.778272 4.674207 2.334311 22 H 8.577965 8.577965 7.122382 6.232507 4.650822 23 H 11.013149 11.013149 10.263259 8.461298 7.875366 24 H 10.161351 10.314905 9.159368 7.756354 6.728576 25 H 10.314905 10.161351 9.159368 7.756354 6.728576 21 22 23 24 25 21 H 0.000000 22 H 2.445869 0.000000 23 H 5.956771 3.631325 0.000000 24 H 4.674446 2.349708 1.780281 0.000000 25 H 4.674446 2.349708 1.780281 1.788283 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 4.826680 -1.357646 -0.000000 2 8 0 3.555402 -1.995420 -0.000000 3 6 0 2.440748 -1.219680 -0.000000 4 6 0 2.441648 0.173938 -0.000000 5 6 0 1.230062 0.855130 0.000000 6 6 0 0.000000 0.188210 0.000000 7 6 0 0.028850 -1.218300 -0.000000 8 6 0 1.221173 -1.910258 -0.000000 9 1 0 1.239284 -2.992382 -0.000000 10 1 0 -0.896738 -1.779338 -0.000000 11 6 0 -1.226477 0.975226 0.000000 12 6 0 -2.498839 0.542423 0.000000 13 6 0 -3.633541 1.493123 0.000000 14 6 0 -5.019137 0.879380 0.000000 15 1 0 -5.771688 1.665243 0.000000 16 1 0 -5.152394 0.241593 -0.879117 17 1 0 -5.152394 0.241593 0.879117 18 8 0 -3.478670 2.701642 0.000000 19 1 0 -2.740110 -0.514633 -0.000000 20 1 0 -1.093153 2.053599 0.000000 21 1 0 1.238342 1.938962 0.000000 22 1 0 3.366241 0.733010 0.000000 23 1 0 5.559432 -2.161197 -0.000000 24 1 0 4.961156 -0.742755 -0.894141 25 1 0 4.961156 -0.742755 0.894141 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2930502 0.2768851 0.2562306 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 705.5640323287 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= 1.15D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 8.33D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385085/Gau-39811.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999631 -0.000000 0.000000 0.027169 Ang= 3.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") 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) = -576.998892485 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000469330 -0.000000000 0.000067868 2 8 0.000079110 0.000000000 -0.000042052 3 6 -0.000896659 -0.000000000 0.000092042 4 6 0.000487191 0.000000000 0.000099393 5 6 0.000308233 0.000000000 -0.000023785 6 6 0.002022910 0.000000000 0.000106311 7 6 -0.001215375 -0.000000000 -0.000060473 8 6 0.001018556 0.000000000 0.000993297 9 1 -0.000364788 -0.000000000 -0.000011622 10 1 0.000170025 0.000000000 0.000470180 11 6 -0.001576653 -0.000000000 -0.000214392 12 6 -0.000541598 -0.000000000 -0.000761281 13 6 -0.000880691 -0.000000000 0.000216699 14 6 0.000177678 0.000000000 0.000330231 15 1 -0.000037446 0.000000000 0.000123683 16 1 0.000042797 0.000085149 -0.000117435 17 1 0.000042797 -0.000085149 -0.000117435 18 8 0.000887791 0.000000000 -0.000526743 19 1 -0.000353902 -0.000000000 0.000232543 20 1 0.000559498 0.000000000 -0.000109140 21 1 0.000208162 -0.000000000 -0.000173743 22 1 0.000089214 -0.000000000 -0.000126462 23 1 -0.000006660 -0.000000000 -0.000190258 24 1 0.000124569 0.000040731 -0.000128712 25 1 0.000124569 -0.000040731 -0.000128712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002022910 RMS 0.000455794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924869 RMS 0.000335968 Search for a local minimum. Step number 4 out of a maximum of 122 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= -6.57D-04 DEPred=-6.99D-04 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 1.2570D+00 1.8748D-01 Trust test= 9.41D-01 RLast= 6.25D-02 DXMaxT set to 7.47D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.00369 0.01267 0.01513 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01833 0.03293 0.07053 0.07100 Eigenvalues --- 0.09692 0.10304 0.15110 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16081 0.16344 0.20238 Eigenvalues --- 0.22002 0.22036 0.22983 0.23560 0.24720 Eigenvalues --- 0.24944 0.25000 0.25299 0.26870 0.28373 Eigenvalues --- 0.29221 0.31837 0.32162 0.33619 0.34771 Eigenvalues --- 0.34804 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34932 Eigenvalues --- 0.36088 0.38353 0.39883 0.40963 0.41756 Eigenvalues --- 0.42166 0.48874 0.65076 0.76120 RFO step: Lambda=-3.46821800D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.01860. Iteration 1 RMS(Cart)= 0.00400255 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.18D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68774 0.00038 -0.00005 0.00093 0.00088 2.68861 R2 2.05504 0.00006 -0.00002 0.00016 0.00014 2.05518 R3 2.06635 0.00014 -0.00004 0.00046 0.00042 2.06677 R4 2.06635 0.00014 -0.00004 0.00046 0.00042 2.06677 R5 2.56629 0.00033 -0.00027 0.00125 0.00098 2.56727 R6 2.63356 0.00092 -0.00006 0.00185 0.00180 2.63535 R7 2.64849 0.00063 -0.00028 0.00153 0.00125 2.64974 R8 2.62663 0.00009 -0.00008 0.00009 0.00001 2.62663 R9 2.04181 0.00013 -0.00009 0.00053 0.00044 2.04225 R10 2.64415 -0.00008 -0.00013 -0.00018 -0.00031 2.64384 R11 2.04821 0.00026 -0.00002 0.00070 0.00068 2.04889 R12 2.65848 0.00083 -0.00027 0.00234 0.00207 2.66055 R13 2.75384 -0.00192 -0.00034 -0.00550 -0.00584 2.74800 R14 2.60511 -0.00059 -0.00003 -0.00162 -0.00165 2.60346 R15 2.04534 0.00045 0.00002 0.00101 0.00103 2.04637 R16 2.04520 0.00033 -0.00002 0.00089 0.00087 2.04608 R17 2.53971 -0.00070 -0.00006 -0.00070 -0.00076 2.53895 R18 2.05335 0.00053 -0.00004 0.00148 0.00144 2.05479 R19 2.79742 0.00018 -0.00006 0.00034 0.00028 2.79770 R20 2.04892 0.00042 0.00003 0.00092 0.00095 2.04987 R21 2.86377 0.00023 -0.00016 0.00082 0.00066 2.86442 R22 2.30245 0.00103 -0.00022 0.00156 0.00134 2.30378 R23 2.05617 0.00000 -0.00001 0.00001 -0.00001 2.05616 R24 2.06783 0.00001 -0.00001 0.00004 0.00003 2.06786 R25 2.06783 0.00001 -0.00001 0.00004 0.00003 2.06786 A1 1.84515 0.00029 -0.00018 0.00165 0.00146 1.84661 A2 1.94130 0.00004 -0.00001 0.00014 0.00013 1.94143 A3 1.94130 0.00004 -0.00001 0.00014 0.00013 1.94143 A4 1.90991 -0.00008 0.00005 -0.00013 -0.00009 1.90982 A5 1.90991 -0.00008 0.00005 -0.00013 -0.00009 1.90982 A6 1.91486 -0.00019 0.00010 -0.00155 -0.00145 1.91341 A7 2.06860 0.00030 0.00010 -0.00011 -0.00001 2.06859 A8 2.17815 -0.00015 0.00026 -0.00139 -0.00113 2.17702 A9 2.01836 0.00031 -0.00041 0.00194 0.00153 2.01989 A10 2.08667 -0.00016 0.00015 -0.00054 -0.00040 2.08627 A11 2.08234 0.00024 -0.00006 0.00123 0.00117 2.08351 A12 2.11529 -0.00004 0.00008 -0.00033 -0.00025 2.11504 A13 2.08556 -0.00020 -0.00002 -0.00090 -0.00092 2.08464 A14 2.13258 -0.00045 -0.00014 -0.00158 -0.00172 2.13086 A15 2.07534 0.00016 0.00007 0.00039 0.00046 2.07580 A16 2.07526 0.00029 0.00007 0.00120 0.00126 2.07652 A17 2.04711 0.00042 0.00020 0.00098 0.00118 2.04829 A18 2.07426 0.00058 0.00003 0.00176 0.00179 2.07605 A19 2.16181 -0.00099 -0.00023 -0.00274 -0.00297 2.15884 A20 2.11715 0.00001 -0.00007 0.00022 0.00015 2.11730 A21 2.09521 -0.00022 -0.00000 -0.00102 -0.00102 2.09419 A22 2.07083 0.00021 0.00007 0.00080 0.00087 2.07170 A23 2.10052 -0.00006 -0.00007 -0.00031 -0.00038 2.10014 A24 2.06929 -0.00014 0.00015 -0.00109 -0.00094 2.06835 A25 2.11337 0.00020 -0.00008 0.00140 0.00132 2.11469 A26 2.24320 -0.00079 -0.00042 -0.00177 -0.00219 2.24102 A27 2.01830 0.00062 0.00006 0.00246 0.00252 2.02081 A28 2.02169 0.00017 0.00036 -0.00069 -0.00033 2.02136 A29 2.11632 -0.00036 -0.00002 -0.00170 -0.00172 2.11460 A30 2.12308 0.00014 -0.00007 0.00114 0.00107 2.12415 A31 2.04378 0.00022 0.00009 0.00056 0.00065 2.04444 A32 2.02723 0.00009 0.00009 0.00029 0.00038 2.02761 A33 2.14073 0.00001 -0.00005 -0.00005 -0.00009 2.14064 A34 2.11522 -0.00010 -0.00005 -0.00025 -0.00029 2.11493 A35 1.91757 0.00024 -0.00011 0.00154 0.00143 1.91900 A36 1.92559 -0.00018 -0.00001 -0.00111 -0.00113 1.92446 A37 1.92559 -0.00018 -0.00001 -0.00111 -0.00113 1.92446 A38 1.91425 -0.00003 0.00001 -0.00011 -0.00010 1.91415 A39 1.91425 -0.00003 0.00001 -0.00011 -0.00010 1.91415 A40 1.86596 0.00018 0.00013 0.00087 0.00100 1.86696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07008 0.00009 -0.00006 0.00090 0.00084 -1.06924 D3 1.07008 -0.00009 0.00006 -0.00090 -0.00084 1.06924 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.02895 0.00000 -0.00007 0.00015 0.00008 -1.02888 D44 1.02895 -0.00000 0.00007 -0.00015 -0.00008 1.02888 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 2.11264 0.00000 -0.00007 0.00015 0.00008 2.11272 D47 -2.11264 -0.00000 0.00007 -0.00015 -0.00008 -2.11272 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.015270 0.001800 NO RMS Displacement 0.004006 0.001200 NO Predicted change in Energy=-1.756630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143147 -0.000000 0.100451 2 8 0 0.133447 -0.000000 1.523171 3 6 0 1.322663 -0.000000 2.179980 4 6 0 2.572293 0.000000 1.560911 5 6 0 3.720943 0.000000 2.343583 6 6 0 3.667712 0.000000 3.741633 7 6 0 2.393572 0.000000 4.340597 8 6 0 1.244863 0.000000 3.580003 9 1 0 0.266199 0.000000 4.043184 10 1 0 2.302764 0.000000 5.419678 11 6 0 4.912493 0.000000 4.493405 12 6 0 5.082544 0.000000 5.826153 13 6 0 6.436224 0.000000 6.425631 14 6 0 6.496724 0.000000 7.940212 15 1 0 7.533504 0.000000 8.270359 16 1 0 5.982803 0.879456 8.340029 17 1 0 5.982803 -0.879455 8.340029 18 8 0 7.453246 0.000000 5.753399 19 1 0 4.239254 0.000000 6.508453 20 1 0 5.823523 0.000000 3.899816 21 1 0 4.688745 0.000000 1.854809 22 1 0 2.663267 -0.000000 0.484036 23 1 0 -0.901259 -0.000000 -0.202856 24 1 0 0.635965 0.893868 -0.292334 25 1 0 0.635965 -0.893868 -0.292334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422753 0.000000 3 C 2.390752 1.358540 0.000000 4 C 2.834377 2.439139 1.394570 0.000000 5 C 4.222826 3.680109 2.403854 1.389954 0.000000 6 C 5.067618 4.172840 2.817448 2.440387 1.399062 7 C 4.800339 3.611932 2.411455 2.785426 2.397911 8 C 3.649802 2.337905 1.402183 2.416362 2.767617 9 H 3.944652 2.523507 2.141878 3.388178 3.850182 10 H 5.740916 4.459675 3.384707 3.868169 3.387269 11 C 6.484189 5.626862 4.270693 3.751808 2.457952 12 C 7.561832 6.558141 5.237489 4.949106 3.739285 13 C 8.922484 7.984931 6.646357 6.212525 4.902639 14 C 10.091075 9.037129 7.742815 7.489769 6.247176 15 H 11.016567 10.014259 8.698693 8.344477 7.047147 16 H 10.137341 9.025407 7.774096 7.639468 6.468912 17 H 10.137341 9.025407 7.774096 7.639468 6.468912 18 O 9.240853 8.454247 7.096012 6.434335 5.055387 19 H 7.605300 6.458382 5.219405 5.220818 4.196998 20 H 6.833875 6.166474 4.818255 4.005118 2.615856 21 H 4.872395 4.567354 3.381752 2.136760 1.084224 22 H 2.549146 2.734921 2.161816 1.080710 2.139297 23 H 1.087556 2.012408 3.259407 3.895695 5.277225 24 H 1.093686 2.085086 2.717148 2.825400 4.155015 25 H 1.093686 2.085086 2.717148 2.825400 4.155015 6 7 8 9 10 6 C 0.000000 7 C 1.407903 0.000000 8 C 2.428234 1.377693 0.000000 9 H 3.414853 2.148062 1.082737 0.000000 10 H 2.163080 1.082894 2.122159 2.458116 0.000000 11 C 1.454182 2.523552 3.779658 4.668057 2.769236 12 C 2.519321 3.072043 4.446683 5.135773 2.809341 13 C 3.855971 4.548670 5.920121 6.614021 4.254108 14 C 5.062744 5.458304 6.825941 7.348896 4.893096 15 H 5.954302 6.470079 7.845154 8.407302 5.957098 16 H 5.222868 5.445317 6.773432 7.205268 4.779601 17 H 5.222868 5.445317 6.773432 7.205268 4.779601 18 O 4.286896 5.253219 6.577817 7.387725 5.161282 19 H 2.825236 2.847129 4.188341 4.675759 2.221582 20 H 2.161607 3.458157 4.589816 5.559173 3.834804 21 H 2.145370 3.383336 3.851833 4.934359 4.289661 22 H 3.408935 3.865980 3.405419 4.291092 4.948789 23 H 6.036098 5.612386 4.349236 4.403613 6.471371 24 H 5.124781 5.035101 4.020541 4.442121 6.017001 25 H 5.124781 5.035101 4.020541 4.442121 6.017001 11 12 13 14 15 11 C 0.000000 12 C 1.343553 0.000000 13 C 2.460742 1.480481 0.000000 14 C 3.793450 2.543452 1.515788 0.000000 15 H 4.597290 3.461408 2.146402 1.088075 0.000000 16 H 4.088462 2.811313 2.154983 1.094263 1.784087 17 H 4.088462 2.811313 2.154983 1.094263 1.784087 18 O 2.836020 2.371818 1.219110 2.386856 2.518238 19 H 2.124540 1.084745 2.198531 2.673219 3.735825 20 H 1.087346 2.063934 2.599066 4.096095 4.693152 21 H 2.648066 3.990821 4.893475 6.348300 7.017972 22 H 4.597179 5.864393 7.038306 8.383910 9.184009 23 H 7.473592 8.494401 9.888149 11.001804 11.955776 24 H 6.480046 7.616230 8.920374 10.145064 11.031534 25 H 6.480046 7.616230 8.920374 10.145064 11.031534 16 17 18 19 20 16 H 0.000000 17 H 1.758911 0.000000 18 O 3.102628 3.102628 0.000000 19 H 2.677326 2.677326 3.301492 0.000000 20 H 4.529272 4.529272 2.468151 3.052031 0.000000 21 H 6.671290 6.671290 4.779275 4.675302 2.338755 22 H 8.573762 8.573762 7.121101 6.227145 4.653468 23 H 11.006573 11.006573 10.260347 8.453789 7.877475 24 H 10.154142 10.307816 9.155612 7.748123 6.729330 25 H 10.307816 10.154142 9.155612 7.748123 6.729330 21 22 23 24 25 21 H 0.000000 22 H 2.445726 0.000000 23 H 5.956688 3.630106 0.000000 24 H 4.672714 2.347703 1.780467 0.000000 25 H 4.672714 2.347703 1.780467 1.787736 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 4.828323 -1.345762 -0.000000 2 8 0 3.558175 -1.986818 -0.000000 3 6 0 2.441233 -1.213467 -0.000000 4 6 0 2.440358 0.181103 -0.000000 5 6 0 1.228699 0.862172 -0.000000 6 6 0 -0.000000 0.193087 0.000000 7 6 0 0.029779 -1.214501 -0.000000 8 6 0 1.221687 -1.905437 -0.000000 9 1 0 1.241768 -2.987988 -0.000000 10 1 0 -0.896489 -1.775472 -0.000000 11 6 0 -1.226708 0.974005 0.000000 12 6 0 -2.496154 0.533958 0.000000 13 6 0 -3.634840 1.480118 0.000000 14 6 0 -5.018477 0.861117 0.000000 15 1 0 -5.775044 1.643111 0.000000 16 1 0 -5.148204 0.223042 -0.879455 17 1 0 -5.148204 0.223042 0.879455 18 8 0 -3.484704 2.689948 0.000000 19 1 0 -2.732529 -0.524719 0.000000 20 1 0 -1.099908 2.053932 0.000000 21 1 0 1.236372 1.946369 0.000000 22 1 0 3.364575 0.741242 -0.000000 23 1 0 5.564236 -2.146518 -0.000000 24 1 0 4.961130 -0.729717 -0.893868 25 1 0 4.961130 -0.729717 0.893868 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2892553 0.2772867 0.2565515 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 705.6991962430 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= 1.15D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 8.35D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385085/Gau-39811.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001380 Ang= -0.16 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) = -576.998911091 A.U. after 10 cycles NFock= 10 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 -0.000129610 -0.000000000 0.000047040 2 8 0.000303912 0.000000000 0.000075615 3 6 -0.000260722 -0.000000000 -0.000342272 4 6 -0.000093359 -0.000000000 0.000004589 5 6 -0.000026294 0.000000000 0.000025331 6 6 0.000290561 -0.000000000 -0.000206669 7 6 -0.000361762 -0.000000000 0.000058736 8 6 0.000101633 0.000000000 0.000161485 9 1 -0.000060219 -0.000000000 -0.000050816 10 1 0.000122132 0.000000000 0.000025549 11 6 -0.000033129 -0.000000000 0.000001537 12 6 0.000001121 0.000000000 0.000051451 13 6 -0.000075454 -0.000000000 -0.000018978 14 6 0.000030132 0.000000000 0.000065773 15 1 -0.000020596 -0.000000000 0.000009074 16 1 0.000019417 0.000018925 -0.000030953 17 1 0.000019417 -0.000018925 -0.000030953 18 8 0.000041036 0.000000000 0.000003121 19 1 -0.000006656 -0.000000000 0.000004333 20 1 0.000115088 0.000000000 0.000121807 21 1 -0.000003944 0.000000000 0.000004411 22 1 -0.000004033 0.000000000 0.000023694 23 1 0.000015814 0.000000000 0.000010337 24 1 0.000007757 -0.000009473 -0.000006622 25 1 0.000007757 0.000009473 -0.000006622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361762 RMS 0.000095363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326103 RMS 0.000073869 Search for a local minimum. Step number 5 out of a maximum of 122 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= -1.86D-05 DEPred=-1.76D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 1.2570D+00 3.1837D-02 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 7.47D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.00369 0.01268 0.01513 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01833 0.03293 0.07049 0.07105 Eigenvalues --- 0.09677 0.10293 0.14027 0.15634 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16076 0.16098 0.16329 0.20110 Eigenvalues --- 0.21655 0.22007 0.23033 0.23512 0.24156 Eigenvalues --- 0.24963 0.25000 0.25598 0.27893 0.28373 Eigenvalues --- 0.29145 0.32006 0.32624 0.33434 0.34751 Eigenvalues --- 0.34804 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34818 0.35148 Eigenvalues --- 0.35926 0.38250 0.40218 0.40845 0.41626 Eigenvalues --- 0.43056 0.48156 0.65410 0.76114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.62431789D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13752 -0.13752 Iteration 1 RMS(Cart)= 0.00182654 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.82D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68861 -0.00005 0.00012 -0.00032 -0.00020 2.68841 R2 2.05518 -0.00002 0.00002 -0.00007 -0.00005 2.05514 R3 2.06677 -0.00000 0.00006 -0.00002 0.00004 2.06681 R4 2.06677 -0.00000 0.00006 -0.00002 0.00004 2.06681 R5 2.56727 -0.00024 0.00013 -0.00097 -0.00084 2.56643 R6 2.63535 -0.00001 0.00025 -0.00022 0.00003 2.63538 R7 2.64974 0.00011 0.00017 0.00019 0.00037 2.65011 R8 2.62663 0.00016 0.00000 0.00035 0.00035 2.62698 R9 2.04225 -0.00002 0.00006 -0.00009 -0.00003 2.04222 R10 2.64384 0.00004 -0.00004 0.00011 0.00007 2.64391 R11 2.04889 -0.00001 0.00009 -0.00007 0.00002 2.04891 R12 2.66055 0.00023 0.00028 0.00049 0.00078 2.66133 R13 2.74800 0.00017 -0.00080 0.00103 0.00023 2.74823 R14 2.60346 -0.00002 -0.00023 -0.00003 -0.00026 2.60321 R15 2.04637 0.00002 0.00014 -0.00006 0.00008 2.04646 R16 2.04608 0.00003 0.00012 0.00003 0.00015 2.04623 R17 2.53895 0.00005 -0.00011 0.00023 0.00012 2.53907 R18 2.05479 0.00003 0.00020 -0.00000 0.00020 2.05498 R19 2.79770 0.00001 0.00004 -0.00007 -0.00003 2.79767 R20 2.04987 0.00001 0.00013 -0.00008 0.00006 2.04993 R21 2.86442 0.00001 0.00009 -0.00000 0.00009 2.86451 R22 2.30378 0.00003 0.00018 -0.00008 0.00010 2.30389 R23 2.05616 -0.00002 -0.00000 -0.00005 -0.00005 2.05611 R24 2.06786 -0.00001 0.00000 -0.00001 -0.00001 2.06785 R25 2.06786 -0.00001 0.00000 -0.00001 -0.00001 2.06785 A1 1.84661 -0.00001 0.00020 -0.00019 0.00002 1.84663 A2 1.94143 0.00001 0.00002 0.00006 0.00008 1.94151 A3 1.94143 0.00001 0.00002 0.00006 0.00008 1.94151 A4 1.90982 0.00000 -0.00001 0.00006 0.00005 1.90986 A5 1.90982 0.00000 -0.00001 0.00006 0.00005 1.90986 A6 1.91341 -0.00002 -0.00020 -0.00005 -0.00025 1.91316 A7 2.06859 0.00028 -0.00000 0.00101 0.00101 2.06960 A8 2.17702 0.00017 -0.00016 0.00078 0.00062 2.17764 A9 2.01989 -0.00012 0.00021 -0.00053 -0.00031 2.01958 A10 2.08627 -0.00005 -0.00005 -0.00025 -0.00031 2.08596 A11 2.08351 0.00005 0.00016 0.00012 0.00029 2.08379 A12 2.11504 -0.00003 -0.00003 -0.00012 -0.00015 2.11489 A13 2.08464 -0.00002 -0.00013 -0.00001 -0.00014 2.08450 A14 2.13086 0.00002 -0.00024 0.00029 0.00005 2.13092 A15 2.07580 -0.00001 0.00006 -0.00011 -0.00005 2.07576 A16 2.07652 -0.00001 0.00017 -0.00018 -0.00001 2.07651 A17 2.04829 -0.00009 0.00016 -0.00056 -0.00040 2.04789 A18 2.07605 0.00033 0.00025 0.00118 0.00143 2.07748 A19 2.15884 -0.00023 -0.00041 -0.00062 -0.00103 2.15781 A20 2.11730 0.00004 0.00002 0.00023 0.00025 2.11755 A21 2.09419 -0.00015 -0.00014 -0.00084 -0.00098 2.09321 A22 2.07170 0.00011 0.00012 0.00061 0.00073 2.07242 A23 2.10014 0.00004 -0.00005 0.00017 0.00011 2.10025 A24 2.06835 -0.00009 -0.00013 -0.00054 -0.00067 2.06769 A25 2.11469 0.00006 0.00018 0.00037 0.00055 2.11525 A26 2.24102 -0.00007 -0.00030 0.00010 -0.00020 2.24081 A27 2.02081 0.00021 0.00035 0.00101 0.00136 2.02217 A28 2.02136 -0.00013 -0.00005 -0.00111 -0.00115 2.02020 A29 2.11460 -0.00003 -0.00024 -0.00005 -0.00029 2.11431 A30 2.12415 0.00002 0.00015 0.00009 0.00024 2.12439 A31 2.04444 0.00002 0.00009 -0.00005 0.00004 2.04448 A32 2.02761 0.00003 0.00005 0.00006 0.00011 2.02773 A33 2.14064 0.00001 -0.00001 0.00008 0.00007 2.14071 A34 2.11493 -0.00005 -0.00004 -0.00014 -0.00018 2.11475 A35 1.91900 0.00003 0.00020 0.00009 0.00028 1.91929 A36 1.92446 -0.00004 -0.00016 -0.00015 -0.00031 1.92415 A37 1.92446 -0.00004 -0.00016 -0.00015 -0.00031 1.92415 A38 1.91415 -0.00000 -0.00001 -0.00003 -0.00004 1.91411 A39 1.91415 -0.00000 -0.00001 -0.00003 -0.00004 1.91411 A40 1.86696 0.00005 0.00014 0.00028 0.00041 1.86738 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06924 0.00000 0.00012 -0.00001 0.00011 -1.06914 D3 1.06924 -0.00000 -0.00012 0.00001 -0.00011 1.06914 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.02888 -0.00001 0.00001 -0.00008 -0.00006 -1.02894 D44 1.02888 0.00001 -0.00001 0.00008 0.00006 1.02894 D45 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D46 2.11272 -0.00001 0.00001 -0.00008 -0.00006 2.11265 D47 -2.11272 0.00001 -0.00001 0.00008 0.00006 -2.11265 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.005633 0.001800 NO RMS Displacement 0.001826 0.001200 NO Predicted change in Energy=-1.312174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140933 -0.000000 0.101192 2 8 0 0.133933 -0.000000 1.523821 3 6 0 1.323344 -0.000000 2.179361 4 6 0 2.572824 0.000000 1.559954 5 6 0 3.722056 0.000000 2.342098 6 6 0 3.669667 0.000000 3.740214 7 6 0 2.395279 0.000000 4.339615 8 6 0 1.246335 0.000000 3.579622 9 1 0 0.267553 0.000000 4.042744 10 1 0 2.305745 0.000000 5.418846 11 6 0 4.913932 0.000000 4.493074 12 6 0 5.082624 0.000000 5.826059 13 6 0 6.435844 0.000000 6.426532 14 6 0 6.495398 0.000000 7.941196 15 1 0 7.531849 0.000000 8.272278 16 1 0 5.981212 0.879587 8.340374 17 1 0 5.981212 -0.879587 8.340374 18 8 0 7.453454 0.000000 5.755091 19 1 0 4.238776 0.000000 6.507715 20 1 0 5.826341 0.000000 3.901416 21 1 0 4.689577 0.000000 1.852742 22 1 0 2.663351 -0.000000 0.483058 23 1 0 -0.904019 -0.000000 -0.200141 24 1 0 0.633094 0.893806 -0.292617 25 1 0 0.633094 -0.893806 -0.292617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422646 0.000000 3 C 2.391000 1.358098 0.000000 4 C 2.835857 2.439159 1.394584 0.000000 5 C 4.224464 3.680245 2.404226 1.390137 0.000000 6 C 5.068969 4.172986 2.818066 2.440614 1.399097 7 C 4.800657 3.611424 2.411585 2.785326 2.398002 8 C 3.649848 2.337468 1.402377 2.416326 2.767789 9 H 3.943586 2.522465 2.141703 3.387997 3.850427 10 H 5.741416 4.459595 3.385170 3.868123 3.387080 11 C 6.486151 5.627153 4.271486 3.752863 2.459119 12 C 7.562698 6.557346 5.237422 4.949620 3.740205 13 C 8.923891 7.984401 6.646512 6.213413 4.903800 14 C 10.091823 9.036091 7.742666 7.490449 6.248306 15 H 11.017817 10.013533 8.698803 8.345492 7.048516 16 H 10.137389 9.023843 7.773512 7.639691 6.469682 17 H 10.137389 9.023843 7.773512 7.639691 6.469682 18 O 9.243351 8.454527 7.096766 6.435815 5.056862 19 H 7.604989 6.456697 5.218658 5.220702 4.197543 20 H 6.838535 6.168992 4.821043 4.008468 2.619063 21 H 4.874227 4.567503 3.382042 2.136906 1.084236 22 H 2.551159 2.735168 2.161727 1.080694 2.139366 23 H 1.087532 2.012310 3.259321 3.896970 5.278593 24 H 1.093708 2.085065 2.717721 2.827271 4.157198 25 H 1.093708 2.085065 2.717721 2.827271 4.157198 6 7 8 9 10 6 C 0.000000 7 C 1.408314 0.000000 8 C 2.428648 1.377557 0.000000 9 H 3.415539 2.148336 1.082819 0.000000 10 H 2.162889 1.082938 2.122521 2.459244 0.000000 11 C 1.454302 2.523324 3.779638 4.668151 2.767615 12 C 2.519364 3.071048 4.445626 5.134697 2.806577 13 C 3.855910 4.547679 5.919113 6.612885 4.251252 14 C 5.062905 5.457321 6.824660 7.347378 4.890341 15 H 5.954499 6.469173 7.844024 8.405888 5.954346 16 H 5.222872 5.444140 6.771817 7.203415 4.776825 17 H 5.222872 5.444140 6.771817 7.203415 4.776825 18 O 4.286813 5.252495 6.577309 7.387103 5.158678 19 H 2.825411 2.845898 4.186697 4.674044 2.218613 20 H 2.162690 3.458931 4.591297 5.560584 3.833691 21 H 2.145406 3.383540 3.852017 4.934613 4.289493 22 H 3.409067 3.865863 3.405384 4.290829 4.948726 23 H 6.036970 5.612019 4.348635 4.401666 6.471136 24 H 5.126733 5.036046 4.021092 4.441606 6.018094 25 H 5.126733 5.036046 4.021092 4.441606 6.018094 11 12 13 14 15 11 C 0.000000 12 C 1.343616 0.000000 13 C 2.460584 1.480464 0.000000 14 C 3.793492 2.543567 1.515834 0.000000 15 H 4.597377 3.461603 2.146627 1.088048 0.000000 16 H 4.088335 2.811213 2.154799 1.094260 1.784037 17 H 4.088335 2.811213 2.154799 1.094260 1.784037 18 O 2.835817 2.371892 1.219165 2.386824 2.518408 19 H 2.124762 1.084774 2.198567 2.673426 3.736043 20 H 1.087450 2.063338 2.597634 4.094809 4.691822 21 H 2.649847 3.992710 4.895815 6.350611 7.020610 22 H 4.598407 5.865197 7.039644 8.385011 9.185545 23 H 7.474946 8.494408 9.888700 11.001488 11.955993 24 H 6.482847 7.618097 8.922878 10.146978 11.034000 25 H 6.482847 7.618097 8.922878 10.146978 11.034000 16 17 18 19 20 16 H 0.000000 17 H 1.759175 0.000000 18 O 3.102396 3.102396 0.000000 19 H 2.677386 2.677386 3.301605 0.000000 20 H 4.527915 4.527915 2.466497 3.051747 0.000000 21 H 6.673183 6.673183 4.781981 4.676751 2.342925 22 H 8.574340 8.574340 7.123160 6.227235 4.657218 23 H 11.005475 11.005475 10.262170 8.452436 7.881657 24 H 10.155349 10.309017 9.159201 7.748829 6.734881 25 H 10.309017 10.155349 9.159201 7.748829 6.734881 21 22 23 24 25 21 H 0.000000 22 H 2.445737 0.000000 23 H 5.958410 3.632201 0.000000 24 H 4.675095 2.350001 1.780493 0.000000 25 H 4.675095 2.350001 1.780493 1.787612 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 4.832391 -1.335331 -0.000000 2 8 0 3.562853 -1.977357 -0.000000 3 6 0 2.444875 -1.206282 -0.000000 4 6 0 2.440604 0.188296 0.000000 5 6 0 1.227325 0.866849 0.000000 6 6 0 0.000000 0.195174 0.000000 7 6 0 0.033299 -1.212746 -0.000000 8 6 0 1.226635 -1.900940 -0.000000 9 1 0 1.249742 -2.983512 -0.000000 10 1 0 -0.892155 -1.775143 -0.000000 11 6 0 -1.229553 0.971829 0.000000 12 6 0 -2.497411 0.527037 0.000000 13 6 0 -3.639332 1.469262 0.000000 14 6 0 -5.020945 0.845645 0.000000 15 1 0 -5.780311 1.624883 0.000000 16 1 0 -5.148259 0.207271 -0.879587 17 1 0 -5.148259 0.207271 0.879587 18 8 0 -3.493432 2.679666 0.000000 19 1 0 -2.730102 -0.532487 -0.000000 20 1 0 -1.108013 2.052466 0.000000 21 1 0 1.232717 1.951071 0.000000 22 1 0 3.363526 0.750538 0.000000 23 1 0 5.568941 -2.135468 -0.000000 24 1 0 4.964743 -0.719060 -0.893806 25 1 0 4.964743 -0.719060 0.893806 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2896489 0.2772505 0.2565229 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 705.6721665892 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= 1.15D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 8.37D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385085/Gau-39811.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001382 Ang= -0.16 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) = -576.998912608 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 -0.000000295 -0.000000000 -0.000011807 2 8 0.000020505 0.000000000 0.000006049 3 6 0.000053387 -0.000000000 -0.000096057 4 6 -0.000073916 -0.000000000 0.000016369 5 6 0.000006354 0.000000000 0.000093556 6 6 0.000000127 -0.000000000 -0.000116993 7 6 -0.000056818 0.000000000 0.000046846 8 6 0.000012626 0.000000000 0.000069094 9 1 0.000011656 -0.000000000 -0.000014072 10 1 0.000025637 -0.000000000 -0.000021588 11 6 0.000020294 -0.000000000 -0.000037683 12 6 -0.000033236 0.000000000 0.000030117 13 6 0.000049474 0.000000000 -0.000003632 14 6 -0.000024090 -0.000000000 0.000010943 15 1 0.000000248 -0.000000000 -0.000012920 16 1 0.000004598 -0.000002946 0.000000210 17 1 0.000004598 0.000002946 0.000000210 18 8 -0.000027504 -0.000000000 0.000012992 19 1 0.000021866 0.000000000 -0.000007611 20 1 -0.000012509 0.000000000 0.000024098 21 1 -0.000007984 -0.000000000 -0.000001281 22 1 -0.000003880 -0.000000000 -0.000009746 23 1 0.000006684 0.000000000 0.000005363 24 1 0.000001090 -0.000005177 0.000008772 25 1 0.000001090 0.000005177 0.000008772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116993 RMS 0.000028888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078401 RMS 0.000015921 Search for a local minimum. Step number 6 out of a maximum of 122 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= -1.52D-06 DEPred=-1.31D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-03 DXNew= 1.2570D+00 1.0860D-02 Trust test= 1.16D+00 RLast= 3.62D-03 DXMaxT set to 7.47D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.00369 0.01267 0.01513 0.01763 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01834 0.03293 0.07049 0.07101 Eigenvalues --- 0.09627 0.10292 0.13221 0.15486 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16044 0.16084 0.16132 0.16314 0.20154 Eigenvalues --- 0.21728 0.22070 0.23068 0.23473 0.23593 Eigenvalues --- 0.24989 0.25005 0.25554 0.28273 0.28594 Eigenvalues --- 0.28931 0.31915 0.32418 0.33601 0.34775 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34819 0.34849 0.35080 Eigenvalues --- 0.35994 0.38613 0.40436 0.40727 0.41781 Eigenvalues --- 0.43257 0.48864 0.65473 0.76473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.58556397D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08558 -0.07791 -0.00767 Iteration 1 RMS(Cart)= 0.00017213 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.25D-11 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68841 -0.00001 -0.00001 -0.00003 -0.00004 2.68837 R2 2.05514 -0.00001 -0.00000 -0.00002 -0.00002 2.05512 R3 2.06681 -0.00001 0.00001 -0.00002 -0.00002 2.06679 R4 2.06681 -0.00001 0.00001 -0.00002 -0.00002 2.06679 R5 2.56643 -0.00003 -0.00006 -0.00006 -0.00013 2.56631 R6 2.63538 -0.00008 0.00002 -0.00019 -0.00018 2.63520 R7 2.65011 0.00005 0.00004 0.00013 0.00017 2.65028 R8 2.62698 0.00001 0.00003 0.00001 0.00004 2.62702 R9 2.04222 0.00001 0.00000 0.00003 0.00003 2.04225 R10 2.64391 -0.00007 0.00000 -0.00019 -0.00018 2.64373 R11 2.04891 -0.00001 0.00001 -0.00002 -0.00001 2.04889 R12 2.66133 0.00001 0.00008 -0.00001 0.00008 2.66140 R13 2.74823 0.00001 -0.00003 0.00004 0.00002 2.74825 R14 2.60321 -0.00003 -0.00003 -0.00004 -0.00007 2.60313 R15 2.04646 -0.00002 0.00002 -0.00007 -0.00006 2.04640 R16 2.04623 -0.00002 0.00002 -0.00006 -0.00004 2.04619 R17 2.53907 0.00003 0.00000 0.00004 0.00005 2.53911 R18 2.05498 -0.00002 0.00003 -0.00008 -0.00005 2.05493 R19 2.79767 0.00001 -0.00000 0.00004 0.00004 2.79771 R20 2.04993 -0.00002 0.00001 -0.00007 -0.00006 2.04987 R21 2.86451 -0.00000 0.00001 -0.00001 0.00000 2.86451 R22 2.30389 -0.00003 0.00002 -0.00004 -0.00003 2.30386 R23 2.05611 -0.00000 -0.00000 -0.00001 -0.00001 2.05610 R24 2.06785 -0.00000 -0.00000 -0.00001 -0.00001 2.06784 R25 2.06785 -0.00000 -0.00000 -0.00001 -0.00001 2.06784 A1 1.84663 -0.00000 0.00001 0.00002 0.00003 1.84666 A2 1.94151 -0.00001 0.00001 -0.00007 -0.00006 1.94145 A3 1.94151 -0.00001 0.00001 -0.00007 -0.00006 1.94145 A4 1.90986 0.00001 0.00000 0.00005 0.00005 1.90992 A5 1.90986 0.00001 0.00000 0.00005 0.00005 1.90992 A6 1.91316 0.00000 -0.00003 0.00002 -0.00001 1.91315 A7 2.06960 -0.00003 0.00009 -0.00016 -0.00008 2.06952 A8 2.17764 -0.00002 0.00004 -0.00010 -0.00006 2.17758 A9 2.01958 0.00001 -0.00002 0.00005 0.00003 2.01961 A10 2.08596 0.00001 -0.00003 0.00006 0.00003 2.08599 A11 2.08379 -0.00001 0.00003 -0.00006 -0.00002 2.08377 A12 2.11489 -0.00000 -0.00001 -0.00000 -0.00002 2.11487 A13 2.08450 0.00001 -0.00002 0.00006 0.00004 2.08455 A14 2.13092 0.00001 -0.00001 0.00003 0.00002 2.13094 A15 2.07576 -0.00001 -0.00000 -0.00005 -0.00005 2.07571 A16 2.07651 0.00000 0.00001 0.00002 0.00002 2.07654 A17 2.04789 0.00002 -0.00003 0.00009 0.00007 2.04796 A18 2.07748 0.00002 0.00014 -0.00000 0.00013 2.07761 A19 2.15781 -0.00004 -0.00011 -0.00009 -0.00020 2.15761 A20 2.11755 -0.00002 0.00002 -0.00010 -0.00008 2.11747 A21 2.09321 -0.00001 -0.00009 -0.00006 -0.00016 2.09306 A22 2.07242 0.00004 0.00007 0.00017 0.00024 2.07266 A23 2.10025 -0.00001 0.00001 -0.00002 -0.00001 2.10024 A24 2.06769 -0.00000 -0.00006 -0.00001 -0.00007 2.06761 A25 2.11525 0.00001 0.00006 0.00003 0.00008 2.11533 A26 2.24081 -0.00001 -0.00003 -0.00002 -0.00006 2.24076 A27 2.02217 0.00002 0.00014 0.00003 0.00017 2.02234 A28 2.02020 -0.00001 -0.00010 -0.00001 -0.00011 2.02009 A29 2.11431 -0.00001 -0.00004 -0.00000 -0.00004 2.11427 A30 2.12439 0.00001 0.00003 0.00004 0.00007 2.12446 A31 2.04448 -0.00001 0.00001 -0.00004 -0.00003 2.04445 A32 2.02773 0.00000 0.00001 -0.00001 0.00000 2.02773 A33 2.14071 -0.00001 0.00000 -0.00002 -0.00002 2.14069 A34 2.11475 0.00000 -0.00002 0.00003 0.00001 2.11476 A35 1.91929 -0.00002 0.00004 -0.00018 -0.00014 1.91915 A36 1.92415 0.00001 -0.00004 0.00007 0.00004 1.92419 A37 1.92415 0.00001 -0.00004 0.00007 0.00004 1.92419 A38 1.91411 0.00000 -0.00000 0.00001 0.00000 1.91411 A39 1.91411 0.00000 -0.00000 0.00001 0.00000 1.91411 A40 1.86738 0.00000 0.00004 0.00002 0.00006 1.86744 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06914 0.00000 0.00002 0.00003 0.00005 -1.06909 D3 1.06914 -0.00000 -0.00002 -0.00003 -0.00005 1.06909 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.02894 -0.00000 -0.00000 -0.00006 -0.00006 -1.02900 D44 1.02894 0.00000 0.00000 0.00006 0.00006 1.02900 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 2.11265 -0.00000 -0.00000 -0.00006 -0.00006 2.11259 D47 -2.11265 0.00000 0.00000 0.00006 0.00006 -2.11259 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-4.792266D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4226 -DE/DX = 0.0 ! ! R2 R(1,23) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3581 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3946 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.4024 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3901 -DE/DX = 0.0 ! ! R9 R(4,22) 1.0807 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3991 -DE/DX = -0.0001 ! ! R11 R(5,21) 1.0842 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4083 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4543 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3776 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3436 -DE/DX = 0.0 ! ! R18 R(11,20) 1.0875 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4805 -DE/DX = 0.0 ! ! R20 R(12,19) 1.0848 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5158 -DE/DX = 0.0 ! ! R22 R(13,18) 1.2192 -DE/DX = 0.0 ! ! R23 R(14,15) 1.088 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0943 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,23) 105.8041 -DE/DX = 0.0 ! ! A2 A(2,1,24) 111.2401 -DE/DX = 0.0 ! ! A3 A(2,1,25) 111.2401 -DE/DX = 0.0 ! ! A4 A(23,1,24) 109.4271 -DE/DX = 0.0 ! ! A5 A(23,1,25) 109.4271 -DE/DX = 0.0 ! ! A6 A(24,1,25) 109.6161 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5793 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.7697 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.7133 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.5169 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.3925 -DE/DX = 0.0 ! ! A12 A(3,4,22) 121.1742 -DE/DX = 0.0 ! ! A13 A(5,4,22) 119.4333 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.0925 -DE/DX = 0.0 ! ! A15 A(4,5,21) 118.9321 -DE/DX = 0.0 ! ! A16 A(6,5,21) 118.9754 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.3356 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.0307 -DE/DX = 0.0 ! ! A19 A(7,6,11) 123.6337 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.3268 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.9321 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7411 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.3356 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.4696 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1948 -DE/DX = 0.0 ! ! A26 A(6,11,12) 128.3892 -DE/DX = 0.0 ! ! A27 A(6,11,20) 115.8617 -DE/DX = 0.0 ! ! A28 A(12,11,20) 115.7491 -DE/DX = 0.0 ! ! A29 A(11,12,13) 121.1412 -DE/DX = 0.0 ! ! A30 A(11,12,19) 121.7186 -DE/DX = 0.0 ! ! A31 A(13,12,19) 117.1403 -DE/DX = 0.0 ! ! A32 A(12,13,14) 116.1802 -DE/DX = 0.0 ! ! A33 A(12,13,18) 122.6537 -DE/DX = 0.0 ! ! A34 A(14,13,18) 121.1661 -DE/DX = 0.0 ! ! A35 A(13,14,15) 109.9671 -DE/DX = 0.0 ! ! A36 A(13,14,16) 110.2459 -DE/DX = 0.0 ! ! A37 A(13,14,17) 110.2459 -DE/DX = 0.0 ! ! A38 A(15,14,16) 109.6703 -DE/DX = 0.0 ! ! A39 A(15,14,17) 109.6703 -DE/DX = 0.0 ! ! A40 A(16,14,17) 106.9928 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(24,1,2,3) -61.257 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 61.257 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,22) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,22) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,21) 180.0 -DE/DX = 0.0 ! ! D16 D(22,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(22,4,5,21) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(21,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(21,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 180.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,20) 0.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,20) 180.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 180.0 -DE/DX = 0.0 ! ! D35 D(6,11,12,19) 0.0 -DE/DX = 0.0 ! ! D36 D(20,11,12,13) 0.0 -DE/DX = 0.0 ! ! D37 D(20,11,12,19) 180.0 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) 0.0 -DE/DX = 0.0 ! ! D40 D(19,12,13,14) 0.0 -DE/DX = 0.0 ! ! D41 D(19,12,13,18) 180.0 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.954 -DE/DX = 0.0 ! ! D44 D(12,13,14,17) 58.954 -DE/DX = 0.0 ! ! D45 D(18,13,14,15) 0.0 -DE/DX = 0.0 ! ! D46 D(18,13,14,16) 121.046 -DE/DX = 0.0 ! ! D47 D(18,13,14,17) -121.046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140933 -0.000000 0.101192 2 8 0 0.133933 -0.000000 1.523821 3 6 0 1.323344 -0.000000 2.179361 4 6 0 2.572824 0.000000 1.559954 5 6 0 3.722056 0.000000 2.342098 6 6 0 3.669667 0.000000 3.740214 7 6 0 2.395279 0.000000 4.339615 8 6 0 1.246335 0.000000 3.579622 9 1 0 0.267553 0.000000 4.042744 10 1 0 2.305745 0.000000 5.418846 11 6 0 4.913932 0.000000 4.493074 12 6 0 5.082624 0.000000 5.826059 13 6 0 6.435844 0.000000 6.426532 14 6 0 6.495398 0.000000 7.941196 15 1 0 7.531849 0.000000 8.272278 16 1 0 5.981212 0.879587 8.340374 17 1 0 5.981212 -0.879587 8.340374 18 8 0 7.453454 0.000000 5.755091 19 1 0 4.238776 0.000000 6.507715 20 1 0 5.826341 0.000000 3.901416 21 1 0 4.689577 0.000000 1.852742 22 1 0 2.663351 -0.000000 0.483058 23 1 0 -0.904019 -0.000000 -0.200141 24 1 0 0.633094 0.893806 -0.292617 25 1 0 0.633094 -0.893806 -0.292617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422646 0.000000 3 C 2.391000 1.358098 0.000000 4 C 2.835857 2.439159 1.394584 0.000000 5 C 4.224464 3.680245 2.404226 1.390137 0.000000 6 C 5.068969 4.172986 2.818066 2.440614 1.399097 7 C 4.800657 3.611424 2.411585 2.785326 2.398002 8 C 3.649848 2.337468 1.402377 2.416326 2.767789 9 H 3.943586 2.522465 2.141703 3.387997 3.850427 10 H 5.741416 4.459595 3.385170 3.868123 3.387080 11 C 6.486151 5.627153 4.271486 3.752863 2.459119 12 C 7.562698 6.557346 5.237422 4.949620 3.740205 13 C 8.923891 7.984401 6.646512 6.213413 4.903800 14 C 10.091823 9.036091 7.742666 7.490449 6.248306 15 H 11.017817 10.013533 8.698803 8.345492 7.048516 16 H 10.137389 9.023843 7.773512 7.639691 6.469682 17 H 10.137389 9.023843 7.773512 7.639691 6.469682 18 O 9.243351 8.454527 7.096766 6.435815 5.056862 19 H 7.604989 6.456697 5.218658 5.220702 4.197543 20 H 6.838535 6.168992 4.821043 4.008468 2.619063 21 H 4.874227 4.567503 3.382042 2.136906 1.084236 22 H 2.551159 2.735168 2.161727 1.080694 2.139366 23 H 1.087532 2.012310 3.259321 3.896970 5.278593 24 H 1.093708 2.085065 2.717721 2.827271 4.157198 25 H 1.093708 2.085065 2.717721 2.827271 4.157198 6 7 8 9 10 6 C 0.000000 7 C 1.408314 0.000000 8 C 2.428648 1.377557 0.000000 9 H 3.415539 2.148336 1.082819 0.000000 10 H 2.162889 1.082938 2.122521 2.459244 0.000000 11 C 1.454302 2.523324 3.779638 4.668151 2.767615 12 C 2.519364 3.071048 4.445626 5.134697 2.806577 13 C 3.855910 4.547679 5.919113 6.612885 4.251252 14 C 5.062905 5.457321 6.824660 7.347378 4.890341 15 H 5.954499 6.469173 7.844024 8.405888 5.954346 16 H 5.222872 5.444140 6.771817 7.203415 4.776825 17 H 5.222872 5.444140 6.771817 7.203415 4.776825 18 O 4.286813 5.252495 6.577309 7.387103 5.158678 19 H 2.825411 2.845898 4.186697 4.674044 2.218613 20 H 2.162690 3.458931 4.591297 5.560584 3.833691 21 H 2.145406 3.383540 3.852017 4.934613 4.289493 22 H 3.409067 3.865863 3.405384 4.290829 4.948726 23 H 6.036970 5.612019 4.348635 4.401666 6.471136 24 H 5.126733 5.036046 4.021092 4.441606 6.018094 25 H 5.126733 5.036046 4.021092 4.441606 6.018094 11 12 13 14 15 11 C 0.000000 12 C 1.343616 0.000000 13 C 2.460584 1.480464 0.000000 14 C 3.793492 2.543567 1.515834 0.000000 15 H 4.597377 3.461603 2.146627 1.088048 0.000000 16 H 4.088335 2.811213 2.154799 1.094260 1.784037 17 H 4.088335 2.811213 2.154799 1.094260 1.784037 18 O 2.835817 2.371892 1.219165 2.386824 2.518408 19 H 2.124762 1.084774 2.198567 2.673426 3.736043 20 H 1.087450 2.063338 2.597634 4.094809 4.691822 21 H 2.649847 3.992710 4.895815 6.350611 7.020610 22 H 4.598407 5.865197 7.039644 8.385011 9.185545 23 H 7.474946 8.494408 9.888700 11.001488 11.955993 24 H 6.482847 7.618097 8.922878 10.146978 11.034000 25 H 6.482847 7.618097 8.922878 10.146978 11.034000 16 17 18 19 20 16 H 0.000000 17 H 1.759175 0.000000 18 O 3.102396 3.102396 0.000000 19 H 2.677386 2.677386 3.301605 0.000000 20 H 4.527915 4.527915 2.466497 3.051747 0.000000 21 H 6.673183 6.673183 4.781981 4.676751 2.342925 22 H 8.574340 8.574340 7.123160 6.227235 4.657218 23 H 11.005475 11.005475 10.262170 8.452436 7.881657 24 H 10.155349 10.309017 9.159201 7.748829 6.734881 25 H 10.309017 10.155349 9.159201 7.748829 6.734881 21 22 23 24 25 21 H 0.000000 22 H 2.445737 0.000000 23 H 5.958410 3.632201 0.000000 24 H 4.675095 2.350001 1.780493 0.000000 25 H 4.675095 2.350001 1.780493 1.787612 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 4.832391 -1.335331 -0.000000 2 8 0 3.562853 -1.977357 -0.000000 3 6 0 2.444875 -1.206282 -0.000000 4 6 0 2.440604 0.188296 -0.000000 5 6 0 1.227325 0.866849 -0.000000 6 6 0 -0.000000 0.195174 0.000000 7 6 0 0.033299 -1.212746 -0.000000 8 6 0 1.226635 -1.900940 -0.000000 9 1 0 1.249742 -2.983512 -0.000000 10 1 0 -0.892155 -1.775143 -0.000000 11 6 0 -1.229553 0.971829 0.000000 12 6 0 -2.497411 0.527037 0.000000 13 6 0 -3.639332 1.469262 0.000000 14 6 0 -5.020945 0.845645 0.000000 15 1 0 -5.780311 1.624883 0.000000 16 1 0 -5.148259 0.207271 -0.879587 17 1 0 -5.148259 0.207271 0.879587 18 8 0 -3.493432 2.679666 0.000000 19 1 0 -2.730102 -0.532487 0.000000 20 1 0 -1.108013 2.052466 0.000000 21 1 0 1.232717 1.951071 0.000000 22 1 0 3.363526 0.750538 -0.000000 23 1 0 5.568941 -2.135468 -0.000000 24 1 0 4.964743 -0.719060 -0.893806 25 1 0 4.964743 -0.719060 0.893806 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2896489 0.2772505 0.2565229 ********************************************************************** 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 -- -19.17370 -19.09926 -10.25256 -10.25229 -10.23832 Alpha occ. eigenvalues -- -10.19329 -10.19207 -10.19151 -10.19073 -10.18717 Alpha occ. eigenvalues -- -10.18482 -10.17351 -10.16824 -1.08811 -1.03233 Alpha occ. eigenvalues -- -0.87781 -0.81157 -0.77401 -0.76394 -0.74048 Alpha occ. eigenvalues -- -0.71190 -0.63731 -0.63221 -0.58905 -0.55427 Alpha occ. eigenvalues -- -0.53245 -0.50417 -0.49625 -0.48831 -0.46749 Alpha occ. eigenvalues -- -0.46302 -0.44186 -0.44029 -0.43444 -0.42726 Alpha occ. eigenvalues -- -0.40269 -0.40051 -0.39505 -0.37480 -0.36748 Alpha occ. eigenvalues -- -0.36619 -0.35084 -0.34562 -0.29270 -0.27438 Alpha occ. eigenvalues -- -0.24911 -0.22672 Alpha virt. eigenvalues -- -0.07546 -0.02924 -0.00587 0.00137 0.00386 Alpha virt. eigenvalues -- 0.01515 0.01980 0.02548 0.03715 0.04016 Alpha virt. eigenvalues -- 0.04258 0.04493 0.05162 0.06048 0.06265 Alpha virt. eigenvalues -- 0.07011 0.07463 0.07600 0.08205 0.09341 Alpha virt. eigenvalues -- 0.09351 0.10204 0.10574 0.11727 0.12064 Alpha virt. eigenvalues -- 0.12334 0.12602 0.13265 0.13508 0.13701 Alpha virt. eigenvalues -- 0.14606 0.14920 0.15034 0.16099 0.16790 Alpha virt. eigenvalues -- 0.17042 0.17545 0.17581 0.18431 0.19185 Alpha virt. eigenvalues -- 0.19325 0.19760 0.20006 0.20550 0.20761 Alpha virt. eigenvalues -- 0.20897 0.21276 0.22053 0.22067 0.22742 Alpha virt. eigenvalues -- 0.23161 0.23796 0.24461 0.25035 0.25676 Alpha virt. eigenvalues -- 0.26926 0.27438 0.27797 0.27806 0.28719 Alpha virt. eigenvalues -- 0.29256 0.30189 0.30411 0.30676 0.31575 Alpha virt. eigenvalues -- 0.32263 0.32887 0.33878 0.34562 0.35514 Alpha virt. eigenvalues -- 0.35982 0.37799 0.38036 0.39690 0.41191 Alpha virt. eigenvalues -- 0.41684 0.42093 0.42306 0.42845 0.45701 Alpha virt. eigenvalues -- 0.47667 0.47963 0.48486 0.49587 0.50300 Alpha virt. eigenvalues -- 0.50378 0.51392 0.52124 0.52473 0.52775 Alpha virt. eigenvalues -- 0.53305 0.53945 0.54485 0.55093 0.56023 Alpha virt. eigenvalues -- 0.57067 0.57423 0.57592 0.58113 0.59666 Alpha virt. eigenvalues -- 0.59738 0.60187 0.61206 0.61547 0.63149 Alpha virt. eigenvalues -- 0.63446 0.65264 0.65393 0.66188 0.66448 Alpha virt. eigenvalues -- 0.67585 0.68281 0.68550 0.68977 0.69437 Alpha virt. eigenvalues -- 0.71498 0.71755 0.72303 0.72409 0.73103 Alpha virt. eigenvalues -- 0.75763 0.75822 0.76543 0.77690 0.78702 Alpha virt. eigenvalues -- 0.78978 0.79431 0.81082 0.81699 0.82512 Alpha virt. eigenvalues -- 0.82706 0.83657 0.84672 0.85804 0.86024 Alpha virt. eigenvalues -- 0.88236 0.88559 0.88607 0.89736 0.91123 Alpha virt. eigenvalues -- 0.93064 0.95820 0.97675 0.98524 0.99441 Alpha virt. eigenvalues -- 1.00622 1.01867 1.04851 1.06008 1.06091 Alpha virt. eigenvalues -- 1.06367 1.07964 1.09279 1.10085 1.12177 Alpha virt. eigenvalues -- 1.13286 1.13333 1.14656 1.15661 1.16404 Alpha virt. eigenvalues -- 1.16837 1.19400 1.19453 1.21910 1.22244 Alpha virt. eigenvalues -- 1.23112 1.23254 1.24988 1.26518 1.27959 Alpha virt. eigenvalues -- 1.29871 1.32230 1.32468 1.33291 1.34843 Alpha virt. eigenvalues -- 1.35615 1.37019 1.37513 1.38176 1.39564 Alpha virt. eigenvalues -- 1.40958 1.41514 1.42449 1.45152 1.48802 Alpha virt. eigenvalues -- 1.51294 1.51572 1.55592 1.57207 1.59358 Alpha virt. eigenvalues -- 1.61324 1.63398 1.63470 1.65007 1.65949 Alpha virt. eigenvalues -- 1.70022 1.70322 1.71912 1.73456 1.74979 Alpha virt. eigenvalues -- 1.75481 1.76962 1.77985 1.82419 1.82924 Alpha virt. eigenvalues -- 1.83636 1.86144 1.86407 1.88118 1.91961 Alpha virt. eigenvalues -- 1.93485 1.95396 1.96114 1.97042 2.00413 Alpha virt. eigenvalues -- 2.03938 2.07012 2.13317 2.15141 2.18099 Alpha virt. eigenvalues -- 2.20134 2.20868 2.21863 2.23241 2.26306 Alpha virt. eigenvalues -- 2.27542 2.28549 2.31567 2.34874 2.35169 Alpha virt. eigenvalues -- 2.37131 2.37521 2.37959 2.42184 2.46940 Alpha virt. eigenvalues -- 2.47640 2.52505 2.57012 2.59004 2.61450 Alpha virt. eigenvalues -- 2.62653 2.63324 2.63615 2.63988 2.65872 Alpha virt. eigenvalues -- 2.69969 2.73397 2.74202 2.74708 2.76210 Alpha virt. eigenvalues -- 2.78919 2.80084 2.80666 2.81019 2.82871 Alpha virt. eigenvalues -- 2.83656 2.86648 2.87755 2.90251 2.92617 Alpha virt. eigenvalues -- 2.93430 2.95721 2.97193 3.03358 3.06246 Alpha virt. eigenvalues -- 3.06283 3.07826 3.09031 3.10437 3.12274 Alpha virt. eigenvalues -- 3.13712 3.15400 3.17156 3.18895 3.19135 Alpha virt. eigenvalues -- 3.21796 3.25159 3.25983 3.27808 3.29809 Alpha virt. eigenvalues -- 3.30073 3.30780 3.31042 3.34463 3.34767 Alpha virt. eigenvalues -- 3.36129 3.36750 3.37661 3.38803 3.39172 Alpha virt. eigenvalues -- 3.42427 3.43668 3.46394 3.46943 3.47258 Alpha virt. eigenvalues -- 3.48065 3.51394 3.51590 3.53378 3.55381 Alpha virt. eigenvalues -- 3.55689 3.57685 3.59014 3.59612 3.61269 Alpha virt. eigenvalues -- 3.61572 3.62281 3.63247 3.66018 3.68594 Alpha virt. eigenvalues -- 3.68918 3.72206 3.73542 3.74161 3.77038 Alpha virt. eigenvalues -- 3.77450 3.79398 3.80408 3.81920 3.86384 Alpha virt. eigenvalues -- 3.87308 3.91211 3.92673 3.95058 3.96678 Alpha virt. eigenvalues -- 3.99993 4.05148 4.07114 4.11617 4.13499 Alpha virt. eigenvalues -- 4.15721 4.17390 4.19764 4.22101 4.25134 Alpha virt. eigenvalues -- 4.27887 4.29497 4.47216 4.54751 4.56535 Alpha virt. eigenvalues -- 4.67116 4.78698 4.81328 5.02138 5.08261 Alpha virt. eigenvalues -- 5.12001 5.26032 5.37246 5.49303 5.89539 Alpha virt. eigenvalues -- 6.04368 6.82651 6.88406 6.96875 7.02315 Alpha virt. eigenvalues -- 7.06684 7.06760 7.25623 7.29757 7.43668 Alpha virt. eigenvalues -- 7.50495 23.71016 23.88065 23.96512 23.98830 Alpha virt. eigenvalues -- 24.01424 24.05747 24.07651 24.08240 24.14017 Alpha virt. eigenvalues -- 24.18121 24.24266 50.03426 50.04482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863663 0.206961 -0.063400 -0.193951 -0.043908 -0.011220 2 O 0.206961 8.411344 0.460844 0.171851 -0.001922 -0.037020 3 C -0.063400 0.460844 6.351514 0.182847 -0.245514 -0.620697 4 C -0.193951 0.171851 0.182847 6.246546 0.835035 -0.191038 5 C -0.043908 -0.001922 -0.245514 0.835035 6.711528 0.980827 6 C -0.011220 -0.037020 -0.620697 -0.191038 0.980827 5.843196 7 C 0.024655 -0.060668 -0.025954 -0.377393 -0.808811 -0.369542 8 C 0.145470 -0.598766 0.202922 -1.048283 -0.282270 0.407758 9 H -0.001595 0.006247 -0.051993 0.022621 0.001023 0.021313 10 H -0.000089 -0.000653 -0.000321 -0.001683 0.004007 -0.054299 11 C -0.000247 0.005114 -0.076531 0.107983 -0.416656 0.056111 12 C -0.001255 -0.001132 -0.158392 0.016274 -1.116405 -0.831323 13 C -0.000149 0.000014 0.005337 -0.012801 0.102345 -0.030328 14 C 0.000021 0.000004 0.002321 -0.001100 0.006805 0.027169 15 H -0.000000 -0.000000 -0.000006 0.000006 0.000173 0.000481 16 H 0.000000 0.000000 0.000008 0.000034 0.000036 0.001133 17 H 0.000000 0.000000 0.000008 0.000034 0.000036 0.001133 18 O 0.000002 0.000000 0.000881 -0.001965 0.022967 0.057196 19 H 0.000025 -0.000003 0.004745 -0.000214 0.002419 0.010723 20 H 0.000050 -0.000010 0.006410 0.010773 0.022496 -0.070580 21 H 0.000463 -0.000393 -0.003013 -0.027927 0.390537 -0.049070 22 H -0.002645 -0.007823 -0.150638 0.407965 0.039434 0.051691 23 H 0.405925 -0.052399 0.027404 -0.016836 -0.003484 -0.000172 24 H 0.414491 -0.030773 -0.052522 0.033011 0.013886 0.001396 25 H 0.414491 -0.030773 -0.052522 0.033011 0.013886 0.001396 7 8 9 10 11 12 1 C 0.024655 0.145470 -0.001595 -0.000089 -0.000247 -0.001255 2 O -0.060668 -0.598766 0.006247 -0.000653 0.005114 -0.001132 3 C -0.025954 0.202922 -0.051993 -0.000321 -0.076531 -0.158392 4 C -0.377393 -1.048283 0.022621 -0.001683 0.107983 0.016274 5 C -0.808811 -0.282270 0.001023 0.004007 -0.416656 -1.116405 6 C -0.369542 0.407758 0.021313 -0.054299 0.056111 -0.831323 7 C 7.029114 -0.249069 -0.060635 0.408814 0.402935 0.497095 8 C -0.249069 7.766714 0.407763 -0.046206 -0.356299 0.085916 9 H -0.060635 0.407763 0.564623 -0.007088 0.000732 0.003226 10 H 0.408814 -0.046206 -0.007088 0.596685 0.000011 0.009046 11 C 0.402935 -0.356299 0.000732 0.000011 5.795455 -0.213618 12 C 0.497095 0.085916 0.003226 0.009046 -0.213618 8.066845 13 C -0.062493 -0.066076 0.000023 0.004184 0.523512 -0.767455 14 C 0.009432 0.007201 0.000018 -0.000100 -0.027249 -0.079161 15 H -0.000669 -0.000053 -0.000000 -0.000001 0.002590 -0.006772 16 H 0.000388 0.000050 0.000000 -0.000008 0.000417 0.021003 17 H 0.000388 0.000050 0.000000 -0.000008 0.000417 0.021003 18 O 0.003256 0.003389 0.000000 0.000062 -0.079863 -0.011346 19 H 0.025670 0.008166 0.000051 0.002133 -0.039038 0.367825 20 H 0.008713 -0.002058 0.000023 -0.000263 0.403801 -0.025830 21 H 0.018162 -0.008624 0.000100 -0.000543 0.003982 0.006311 22 H -0.015374 0.010926 -0.000385 0.000121 0.004355 0.001750 23 H 0.002564 0.007305 -0.000060 -0.000000 -0.000015 0.000006 24 H -0.007160 0.002844 0.000096 -0.000002 -0.000275 -0.000022 25 H -0.007160 0.002844 0.000096 -0.000002 -0.000275 -0.000022 13 14 15 16 17 18 1 C -0.000149 0.000021 -0.000000 0.000000 0.000000 0.000002 2 O 0.000014 0.000004 -0.000000 0.000000 0.000000 0.000000 3 C 0.005337 0.002321 -0.000006 0.000008 0.000008 0.000881 4 C -0.012801 -0.001100 0.000006 0.000034 0.000034 -0.001965 5 C 0.102345 0.006805 0.000173 0.000036 0.000036 0.022967 6 C -0.030328 0.027169 0.000481 0.001133 0.001133 0.057196 7 C -0.062493 0.009432 -0.000669 0.000388 0.000388 0.003256 8 C -0.066076 0.007201 -0.000053 0.000050 0.000050 0.003389 9 H 0.000023 0.000018 -0.000000 0.000000 0.000000 0.000000 10 H 0.004184 -0.000100 -0.000001 -0.000008 -0.000008 0.000062 11 C 0.523512 -0.027249 0.002590 0.000417 0.000417 -0.079863 12 C -0.767455 -0.079161 -0.006772 0.021003 0.021003 -0.011346 13 C 6.034799 -0.053186 -0.057761 -0.048650 -0.048650 0.239083 14 C -0.053186 5.433452 0.443459 0.388821 0.388821 -0.012438 15 H -0.057761 0.443459 0.517235 -0.023270 -0.023270 0.004585 16 H -0.048650 0.388821 -0.023270 0.556947 -0.032747 0.001614 17 H -0.048650 0.388821 -0.023270 -0.032747 0.556947 0.001614 18 O 0.239083 -0.012438 0.004585 0.001614 0.001614 8.246579 19 H -0.098162 0.014075 -0.000102 0.000359 0.000359 0.005513 20 H -0.049488 0.004533 0.000011 -0.000034 -0.000034 0.010573 21 H -0.000100 0.000247 -0.000000 0.000000 0.000000 -0.000212 22 H -0.000031 -0.000001 -0.000000 -0.000000 -0.000000 0.000002 23 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 24 H -0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 H -0.000003 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000025 0.000050 0.000463 -0.002645 0.405925 0.414491 2 O -0.000003 -0.000010 -0.000393 -0.007823 -0.052399 -0.030773 3 C 0.004745 0.006410 -0.003013 -0.150638 0.027404 -0.052522 4 C -0.000214 0.010773 -0.027927 0.407965 -0.016836 0.033011 5 C 0.002419 0.022496 0.390537 0.039434 -0.003484 0.013886 6 C 0.010723 -0.070580 -0.049070 0.051691 -0.000172 0.001396 7 C 0.025670 0.008713 0.018162 -0.015374 0.002564 -0.007160 8 C 0.008166 -0.002058 -0.008624 0.010926 0.007305 0.002844 9 H 0.000051 0.000023 0.000100 -0.000385 -0.000060 0.000096 10 H 0.002133 -0.000263 -0.000543 0.000121 -0.000000 -0.000002 11 C -0.039038 0.403801 0.003982 0.004355 -0.000015 -0.000275 12 C 0.367825 -0.025830 0.006311 0.001750 0.000006 -0.000022 13 C -0.098162 -0.049488 -0.000100 -0.000031 0.000000 -0.000003 14 C 0.014075 0.004533 0.000247 -0.000001 -0.000000 0.000000 15 H -0.000102 0.000011 -0.000000 -0.000000 -0.000000 -0.000000 16 H 0.000359 -0.000034 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000359 -0.000034 0.000000 -0.000000 0.000000 0.000000 18 O 0.005513 0.010573 -0.000212 0.000002 0.000000 -0.000000 19 H 0.612107 0.008592 0.000087 -0.000000 -0.000000 0.000000 20 H 0.008592 0.538557 0.007104 -0.000048 -0.000000 0.000000 21 H 0.000087 0.007104 0.575714 -0.006563 -0.000002 0.000042 22 H -0.000000 -0.000048 -0.006563 0.580114 0.000251 -0.001460 23 H -0.000000 -0.000000 -0.000002 0.000251 0.543940 -0.027279 24 H 0.000000 0.000000 0.000042 -0.001460 -0.027279 0.566941 25 H 0.000000 0.000000 0.000042 -0.001460 -0.027279 -0.049348 25 1 C 0.414491 2 O -0.030773 3 C -0.052522 4 C 0.033011 5 C 0.013886 6 C 0.001396 7 C -0.007160 8 C 0.002844 9 H 0.000096 10 H -0.000002 11 C -0.000275 12 C -0.000022 13 C -0.000003 14 C 0.000000 15 H -0.000000 16 H 0.000000 17 H -0.000000 18 O -0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000042 22 H -0.001460 23 H -0.027279 24 H -0.049348 25 H 0.566941 Mulliken charges: 1 1 C -0.157758 2 O -0.440042 3 C 0.256263 4 C -0.194799 5 C -0.228469 6 C 0.803766 7 C -0.386258 8 C -0.401612 9 H 0.093801 10 H 0.086201 11 C -0.097350 12 C 0.116431 13 C 0.386039 14 C -0.553144 15 H 0.143363 16 H 0.133898 17 H 0.133898 18 O -0.491493 19 H 0.074671 20 H 0.126709 21 H 0.093654 22 H 0.089819 23 H 0.140133 24 H 0.136139 25 H 0.136139 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.254653 2 O -0.440042 3 C 0.256263 4 C -0.104980 5 C -0.134815 6 C 0.803766 7 C -0.300057 8 C -0.307811 11 C 0.029359 12 C 0.191102 13 C 0.386039 14 C -0.141984 18 O -0.491493 Electronic spatial extent (au): = 4089.1422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2271 Y= -2.8140 Z= 0.0000 Tot= 4.2817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8700 YY= -86.7356 ZZ= -80.5540 XY= 13.2381 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.5165 YY= -10.3491 ZZ= -4.1674 XY= 13.2381 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.8873 YYY= -34.6170 ZZZ= 0.0000 XYY= 39.6031 XXY= -43.8785 XXZ= 0.0000 XZZ= -1.3248 YZZ= 1.2139 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3741.8335 YYYY= -1086.0983 ZZZZ= -103.6278 XXXY= 701.5587 XXXZ= 0.0000 YYYX= 832.6390 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1031.3462 XXZZ= -742.6228 YYZZ= -190.2673 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 230.0209 N-N= 7.056721665892D+02 E-N=-2.755680822583D+03 KE= 5.746240571924D+02 Symmetry A' KE= 5.535687337304D+02 Symmetry A" KE= 2.105532346199D+01 B after Tr= 0.020301 -0.000000 0.017502 Rot= 1.000000 -0.000000 0.000041 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,5,A9,4,D8,0 C,11,B11,6,A10,5,D9,0 C,12,B12,11,A11,6,D10,0 C,13,B13,12,A12,11,D11,0 H,14,B14,13,A13,12,D12,0 H,14,B15,13,A14,12,D13,0 H,14,B16,13,A15,12,D14,0 O,13,B17,14,A16,15,D15,0 H,12,B18,11,A17,6,D16,0 H,11,B19,6,A18,5,D17,0 H,5,B20,4,A19,3,D18,0 H,4,B21,3,A20,8,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.42264624 B2=1.35809838 B3=1.39458449 B4=1.39013712 B5=1.39909707 B6=1.40831396 B7=1.37755677 B8=1.08281853 B9=1.08293817 B10=1.45430166 B11=1.34361645 B12=1.48046368 B13=1.51583409 B14=1.08804776 B15=1.09425975 B16=1.09425975 B17=1.21916508 B18=1.08477418 B19=1.08745049 B20=1.08423582 B21=1.08069447 B22=1.08753201 B23=1.09370763 B24=1.09370763 A1=118.57930565 A2=124.76970687 A3=119.39251862 A4=122.09251194 A5=117.33559113 A6=121.32681453 A7=121.19475583 A8=119.93212476 A9=119.03074151 A10=128.38918598 A11=121.14116769 A12=116.18022677 A13=109.96708958 A14=110.24593802 A15=110.24593802 A16=121.16610631 A17=121.71857337 A18=115.86168424 A19=118.93207786 A20=121.17419676 A21=105.80407846 A22=111.24011188 A23=111.24011188 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=-58.95397358 D14=58.95397358 D15=0. D16=0. D17=0. D18=180. D19=180. D20=180. D21=-61.25698666 D22=61.25698666 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C11H12O2\ESSELMAN\15-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C11H12O2 aldol condensation product\\0,1\C,0.1409329051,-0.0000000093,0.10119182\O,0.1339329978,- 0.0000000049,1.5238208419\C,1.3233439033,-0.0000000003,2.1793610098\C, 2.5728241705,0.0000000004,1.5599540712\C,3.7220555032,0.0000000053,2.3 420976361\C,3.6696673911,0.0000000095,3.7402135494\C,2.3952789761,0.00 00000086,4.3396152315\C,1.2463349003,0.0000000038,3.5796216928\H,0.267 5533087,0.0000000031,4.0427443277\H,2.3057453655,0.0000000117,5.418845 8918\C,4.9139321113,0.0000000145,4.4930738418\C,5.0826238043,0.0000000 189,5.8260585717\C,6.4358437874,0.0000000237,6.4265320286\C,6.49539759 95,0.0000000284,7.941195798\H,7.5318493538,0.0000000317,8.2722783985\H ,5.9812119142,0.87958739,8.340374401\H,5.981211918,-0.8795873328,8.340 3744064\O,7.453453637,0.0000000238,5.7550905247\H,4.2387758472,0.00000 00192,6.507715112\H,5.826340777,0.0000000146,3.9014160138\H,4.68957708 96,0.0000000059,1.852741634\H,2.6633506849,-0.0000000027,0.4830578466\ H,-0.9040188735,-0.0000000124,-0.2001413218\H,0.6330935165,0.893806000 7,-0.2926166742\H,0.6330935203,-0.8938060195,-0.2926166687\\Version=ES 64L-G16RevC.01\State=1-A'\HF=-576.9989126\RMSD=7.180e-09\RMSF=2.889e-0 5\Dipole=-1.5577919,0.,-0.6410386\Quadrupole=-11.8717063,-3.0983949,14 .9701012,0.,1.4798701,0.\PG=CS [SG(C11H8O2),X(H4)]\\@ The archive entry for this job was punched. WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 1 hours 14 minutes 44.9 seconds. Elapsed time: 0 days 0 hours 4 minutes 43.9 seconds. File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 17:54:55 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385085/Gau-39811.chk" ----------------------------------- C11H12O2 aldol condensation product ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1409329051,-0.0000000093,0.10119182 O,0,0.1339329978,-0.0000000049,1.5238208419 C,0,1.3233439033,-0.0000000003,2.1793610098 C,0,2.5728241705,0.0000000004,1.5599540712 C,0,3.7220555032,0.0000000053,2.3420976361 C,0,3.6696673911,0.0000000095,3.7402135494 C,0,2.3952789761,0.0000000086,4.3396152315 C,0,1.2463349003,0.0000000038,3.5796216928 H,0,0.2675533087,0.0000000031,4.0427443277 H,0,2.3057453655,0.0000000117,5.4188458918 C,0,4.9139321113,0.0000000145,4.4930738418 C,0,5.0826238043,0.0000000189,5.8260585717 C,0,6.4358437874,0.0000000237,6.4265320286 C,0,6.4953975995,0.0000000284,7.941195798 H,0,7.5318493538,0.0000000317,8.2722783985 H,0,5.9812119142,0.87958739,8.340374401 H,0,5.981211918,-0.8795873328,8.3403744064 O,0,7.453453637,0.0000000238,5.7550905247 H,0,4.2387758472,0.0000000192,6.507715112 H,0,5.826340777,0.0000000146,3.9014160138 H,0,4.6895770896,0.0000000059,1.852741634 H,0,2.6633506849,-0.0000000027,0.4830578466 H,0,-0.9040188735,-0.0000000124,-0.2001413218 H,0,0.6330935165,0.8938060007,-0.2926166742 H,0,0.6330935203,-0.8938060195,-0.2926166687 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4226 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3581 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3946 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4024 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3901 calculate D2E/DX2 analytically ! ! R9 R(4,22) 1.0807 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3991 calculate D2E/DX2 analytically ! ! R11 R(5,21) 1.0842 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4083 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4543 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3776 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0829 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3436 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4805 calculate D2E/DX2 analytically ! ! R20 R(12,19) 1.0848 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5158 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.2192 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.088 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0943 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(2,1,23) 105.8041 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 111.2401 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 111.2401 calculate D2E/DX2 analytically ! ! A4 A(23,1,24) 109.4271 calculate D2E/DX2 analytically ! ! A5 A(23,1,25) 109.4271 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 109.6161 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5793 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.7697 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.7133 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.5169 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.3925 calculate D2E/DX2 analytically ! ! A12 A(3,4,22) 121.1742 calculate D2E/DX2 analytically ! ! A13 A(5,4,22) 119.4333 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 122.0925 calculate D2E/DX2 analytically ! ! A15 A(4,5,21) 118.9321 calculate D2E/DX2 analytically ! ! A16 A(6,5,21) 118.9754 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.3356 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 119.0307 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 123.6337 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.3268 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.9321 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 118.7411 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.3356 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.4696 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.1948 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 128.3892 calculate D2E/DX2 analytically ! ! A27 A(6,11,20) 115.8617 calculate D2E/DX2 analytically ! ! A28 A(12,11,20) 115.7491 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 121.1412 calculate D2E/DX2 analytically ! ! A30 A(11,12,19) 121.7186 calculate D2E/DX2 analytically ! ! A31 A(13,12,19) 117.1403 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 116.1802 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 122.6537 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 121.1661 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 109.9671 calculate D2E/DX2 analytically ! ! A36 A(13,14,16) 110.2459 calculate D2E/DX2 analytically ! ! A37 A(13,14,17) 110.2459 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 109.6703 calculate D2E/DX2 analytically ! ! A39 A(15,14,17) 109.6703 calculate D2E/DX2 analytically ! ! A40 A(16,14,17) 106.9928 calculate D2E/DX2 analytically ! ! D1 D(23,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(24,1,2,3) -61.257 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,3) 61.257 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,22) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,22) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,21) 180.0 calculate D2E/DX2 analytically ! ! D16 D(22,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(22,4,5,21) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(21,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(21,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 180.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,20) 0.0 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) 0.0 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,20) 180.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,19) 0.0 calculate D2E/DX2 analytically ! ! D36 D(20,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(20,11,12,19) 180.0 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,18) 0.0 calculate D2E/DX2 analytically ! ! D40 D(19,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D41 D(19,12,13,18) 180.0 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -58.954 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,17) 58.954 calculate D2E/DX2 analytically ! ! D45 D(18,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D46 D(18,13,14,16) 121.046 calculate D2E/DX2 analytically ! ! D47 D(18,13,14,17) -121.046 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 0.140933 -0.000000 0.101192 2 8 0 0.133933 -0.000000 1.523821 3 6 0 1.323344 -0.000000 2.179361 4 6 0 2.572824 0.000000 1.559954 5 6 0 3.722056 0.000000 2.342098 6 6 0 3.669667 0.000000 3.740214 7 6 0 2.395279 0.000000 4.339615 8 6 0 1.246335 0.000000 3.579622 9 1 0 0.267553 0.000000 4.042744 10 1 0 2.305745 0.000000 5.418846 11 6 0 4.913932 0.000000 4.493074 12 6 0 5.082624 0.000000 5.826059 13 6 0 6.435844 0.000000 6.426532 14 6 0 6.495398 0.000000 7.941196 15 1 0 7.531849 0.000000 8.272278 16 1 0 5.981212 0.879587 8.340374 17 1 0 5.981212 -0.879587 8.340374 18 8 0 7.453454 0.000000 5.755091 19 1 0 4.238776 0.000000 6.507715 20 1 0 5.826341 0.000000 3.901416 21 1 0 4.689577 0.000000 1.852742 22 1 0 2.663351 -0.000000 0.483058 23 1 0 -0.904019 -0.000000 -0.200141 24 1 0 0.633094 0.893806 -0.292617 25 1 0 0.633094 -0.893806 -0.292617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422646 0.000000 3 C 2.391000 1.358098 0.000000 4 C 2.835857 2.439159 1.394584 0.000000 5 C 4.224464 3.680245 2.404226 1.390137 0.000000 6 C 5.068969 4.172986 2.818066 2.440614 1.399097 7 C 4.800657 3.611424 2.411585 2.785326 2.398002 8 C 3.649848 2.337468 1.402377 2.416326 2.767789 9 H 3.943586 2.522465 2.141703 3.387997 3.850427 10 H 5.741416 4.459595 3.385170 3.868123 3.387080 11 C 6.486151 5.627153 4.271486 3.752863 2.459119 12 C 7.562698 6.557346 5.237422 4.949620 3.740205 13 C 8.923891 7.984401 6.646512 6.213413 4.903800 14 C 10.091823 9.036091 7.742666 7.490449 6.248306 15 H 11.017817 10.013533 8.698803 8.345492 7.048516 16 H 10.137389 9.023843 7.773512 7.639691 6.469682 17 H 10.137389 9.023843 7.773512 7.639691 6.469682 18 O 9.243351 8.454527 7.096766 6.435815 5.056862 19 H 7.604989 6.456697 5.218658 5.220702 4.197543 20 H 6.838535 6.168992 4.821043 4.008468 2.619063 21 H 4.874227 4.567503 3.382042 2.136906 1.084236 22 H 2.551159 2.735168 2.161727 1.080694 2.139366 23 H 1.087532 2.012310 3.259321 3.896970 5.278593 24 H 1.093708 2.085065 2.717721 2.827271 4.157198 25 H 1.093708 2.085065 2.717721 2.827271 4.157198 6 7 8 9 10 6 C 0.000000 7 C 1.408314 0.000000 8 C 2.428648 1.377557 0.000000 9 H 3.415539 2.148336 1.082819 0.000000 10 H 2.162889 1.082938 2.122521 2.459244 0.000000 11 C 1.454302 2.523324 3.779638 4.668151 2.767615 12 C 2.519364 3.071048 4.445626 5.134697 2.806577 13 C 3.855910 4.547679 5.919113 6.612885 4.251252 14 C 5.062905 5.457321 6.824660 7.347378 4.890341 15 H 5.954499 6.469173 7.844024 8.405888 5.954346 16 H 5.222872 5.444140 6.771817 7.203415 4.776825 17 H 5.222872 5.444140 6.771817 7.203415 4.776825 18 O 4.286813 5.252495 6.577309 7.387103 5.158678 19 H 2.825411 2.845898 4.186697 4.674044 2.218613 20 H 2.162690 3.458931 4.591297 5.560584 3.833691 21 H 2.145406 3.383540 3.852017 4.934613 4.289493 22 H 3.409067 3.865863 3.405384 4.290829 4.948726 23 H 6.036970 5.612019 4.348635 4.401666 6.471136 24 H 5.126733 5.036046 4.021092 4.441606 6.018094 25 H 5.126733 5.036046 4.021092 4.441606 6.018094 11 12 13 14 15 11 C 0.000000 12 C 1.343616 0.000000 13 C 2.460584 1.480464 0.000000 14 C 3.793492 2.543567 1.515834 0.000000 15 H 4.597377 3.461603 2.146627 1.088048 0.000000 16 H 4.088335 2.811213 2.154799 1.094260 1.784037 17 H 4.088335 2.811213 2.154799 1.094260 1.784037 18 O 2.835817 2.371892 1.219165 2.386824 2.518408 19 H 2.124762 1.084774 2.198567 2.673426 3.736043 20 H 1.087450 2.063338 2.597634 4.094809 4.691822 21 H 2.649847 3.992710 4.895815 6.350611 7.020610 22 H 4.598407 5.865197 7.039644 8.385011 9.185545 23 H 7.474946 8.494408 9.888700 11.001488 11.955993 24 H 6.482847 7.618097 8.922878 10.146978 11.034000 25 H 6.482847 7.618097 8.922878 10.146978 11.034000 16 17 18 19 20 16 H 0.000000 17 H 1.759175 0.000000 18 O 3.102396 3.102396 0.000000 19 H 2.677386 2.677386 3.301605 0.000000 20 H 4.527915 4.527915 2.466497 3.051747 0.000000 21 H 6.673183 6.673183 4.781981 4.676751 2.342925 22 H 8.574340 8.574340 7.123160 6.227235 4.657218 23 H 11.005475 11.005475 10.262170 8.452436 7.881657 24 H 10.155349 10.309017 9.159201 7.748829 6.734881 25 H 10.309017 10.155349 9.159201 7.748829 6.734881 21 22 23 24 25 21 H 0.000000 22 H 2.445737 0.000000 23 H 5.958410 3.632201 0.000000 24 H 4.675095 2.350001 1.780493 0.000000 25 H 4.675095 2.350001 1.780493 1.787612 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 4.832391 -1.335331 -0.000000 2 8 0 3.562853 -1.977357 -0.000000 3 6 0 2.444875 -1.206282 -0.000000 4 6 0 2.440604 0.188296 -0.000000 5 6 0 1.227325 0.866849 -0.000000 6 6 0 -0.000000 0.195174 -0.000000 7 6 0 0.033299 -1.212746 0.000000 8 6 0 1.226635 -1.900940 -0.000000 9 1 0 1.249742 -2.983512 0.000000 10 1 0 -0.892155 -1.775143 0.000000 11 6 0 -1.229553 0.971829 0.000000 12 6 0 -2.497411 0.527037 0.000000 13 6 0 -3.639332 1.469262 0.000000 14 6 0 -5.020945 0.845645 0.000000 15 1 0 -5.780311 1.624883 0.000000 16 1 0 -5.148259 0.207271 -0.879587 17 1 0 -5.148259 0.207271 0.879587 18 8 0 -3.493432 2.679666 0.000000 19 1 0 -2.730102 -0.532487 0.000000 20 1 0 -1.108013 2.052466 0.000000 21 1 0 1.232717 1.951071 -0.000000 22 1 0 3.363526 0.750538 -0.000000 23 1 0 5.568941 -2.135468 -0.000000 24 1 0 4.964743 -0.719060 -0.893806 25 1 0 4.964743 -0.719060 0.893806 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2896489 0.2772505 0.2565229 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 705.6721665892 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= 1.15D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 8.37D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385085/Gau-39811.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) = -576.998912608 A.U. after 1 cycles NFock= 1 Conv=0.40D-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 0.17231202D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=6091877386. 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= 3.84D+02 1.63D+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= 7.75D+01 1.58D+00. 72 vectors produced by pass 2 Test12= 2.44D-14 1.39D-09 XBig12= 9.49D-01 1.34D-01. 72 vectors produced by pass 3 Test12= 2.44D-14 1.39D-09 XBig12= 4.73D-03 9.48D-03. 72 vectors produced by pass 4 Test12= 2.44D-14 1.39D-09 XBig12= 1.17D-05 2.85D-04. 69 vectors produced by pass 5 Test12= 2.44D-14 1.39D-09 XBig12= 1.87D-08 1.51D-05. 27 vectors produced by pass 6 Test12= 2.44D-14 1.39D-09 XBig12= 2.35D-11 4.37D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.39D-09 XBig12= 2.95D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 459 with 72 vectors. Isotropic polarizability for W= 0.000000 161.69 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 -- -19.17370 -19.09926 -10.25256 -10.25229 -10.23832 Alpha occ. eigenvalues -- -10.19329 -10.19207 -10.19151 -10.19073 -10.18717 Alpha occ. eigenvalues -- -10.18482 -10.17351 -10.16824 -1.08811 -1.03233 Alpha occ. eigenvalues -- -0.87781 -0.81157 -0.77401 -0.76394 -0.74048 Alpha occ. eigenvalues -- -0.71190 -0.63731 -0.63221 -0.58905 -0.55427 Alpha occ. eigenvalues -- -0.53245 -0.50417 -0.49625 -0.48831 -0.46749 Alpha occ. eigenvalues -- -0.46302 -0.44186 -0.44029 -0.43444 -0.42726 Alpha occ. eigenvalues -- -0.40269 -0.40051 -0.39505 -0.37480 -0.36748 Alpha occ. eigenvalues -- -0.36619 -0.35084 -0.34562 -0.29270 -0.27438 Alpha occ. eigenvalues -- -0.24911 -0.22672 Alpha virt. eigenvalues -- -0.07546 -0.02924 -0.00587 0.00137 0.00386 Alpha virt. eigenvalues -- 0.01515 0.01980 0.02548 0.03715 0.04016 Alpha virt. eigenvalues -- 0.04258 0.04493 0.05162 0.06048 0.06265 Alpha virt. eigenvalues -- 0.07011 0.07463 0.07600 0.08205 0.09341 Alpha virt. eigenvalues -- 0.09351 0.10204 0.10574 0.11727 0.12064 Alpha virt. eigenvalues -- 0.12334 0.12602 0.13265 0.13508 0.13701 Alpha virt. eigenvalues -- 0.14606 0.14920 0.15034 0.16099 0.16790 Alpha virt. eigenvalues -- 0.17042 0.17545 0.17581 0.18431 0.19185 Alpha virt. eigenvalues -- 0.19325 0.19760 0.20006 0.20550 0.20761 Alpha virt. eigenvalues -- 0.20897 0.21276 0.22053 0.22067 0.22742 Alpha virt. eigenvalues -- 0.23161 0.23796 0.24461 0.25035 0.25676 Alpha virt. eigenvalues -- 0.26926 0.27438 0.27797 0.27806 0.28719 Alpha virt. eigenvalues -- 0.29256 0.30189 0.30411 0.30676 0.31575 Alpha virt. eigenvalues -- 0.32263 0.32887 0.33878 0.34562 0.35514 Alpha virt. eigenvalues -- 0.35982 0.37799 0.38036 0.39690 0.41191 Alpha virt. eigenvalues -- 0.41684 0.42093 0.42306 0.42845 0.45701 Alpha virt. eigenvalues -- 0.47667 0.47963 0.48486 0.49587 0.50300 Alpha virt. eigenvalues -- 0.50378 0.51392 0.52124 0.52473 0.52775 Alpha virt. eigenvalues -- 0.53305 0.53945 0.54485 0.55093 0.56023 Alpha virt. eigenvalues -- 0.57067 0.57423 0.57592 0.58113 0.59666 Alpha virt. eigenvalues -- 0.59738 0.60187 0.61206 0.61547 0.63149 Alpha virt. eigenvalues -- 0.63446 0.65264 0.65393 0.66188 0.66448 Alpha virt. eigenvalues -- 0.67585 0.68281 0.68550 0.68977 0.69437 Alpha virt. eigenvalues -- 0.71498 0.71755 0.72303 0.72409 0.73103 Alpha virt. eigenvalues -- 0.75763 0.75822 0.76543 0.77690 0.78702 Alpha virt. eigenvalues -- 0.78978 0.79431 0.81082 0.81699 0.82512 Alpha virt. eigenvalues -- 0.82706 0.83657 0.84672 0.85804 0.86024 Alpha virt. eigenvalues -- 0.88236 0.88559 0.88607 0.89736 0.91123 Alpha virt. eigenvalues -- 0.93064 0.95820 0.97675 0.98524 0.99441 Alpha virt. eigenvalues -- 1.00622 1.01867 1.04851 1.06008 1.06091 Alpha virt. eigenvalues -- 1.06367 1.07964 1.09279 1.10085 1.12177 Alpha virt. eigenvalues -- 1.13286 1.13333 1.14656 1.15661 1.16404 Alpha virt. eigenvalues -- 1.16837 1.19400 1.19453 1.21910 1.22244 Alpha virt. eigenvalues -- 1.23112 1.23254 1.24988 1.26518 1.27959 Alpha virt. eigenvalues -- 1.29871 1.32230 1.32468 1.33291 1.34843 Alpha virt. eigenvalues -- 1.35615 1.37019 1.37513 1.38176 1.39564 Alpha virt. eigenvalues -- 1.40958 1.41514 1.42449 1.45152 1.48802 Alpha virt. eigenvalues -- 1.51294 1.51572 1.55592 1.57207 1.59358 Alpha virt. eigenvalues -- 1.61324 1.63398 1.63470 1.65007 1.65949 Alpha virt. eigenvalues -- 1.70022 1.70322 1.71912 1.73456 1.74979 Alpha virt. eigenvalues -- 1.75481 1.76962 1.77985 1.82419 1.82924 Alpha virt. eigenvalues -- 1.83636 1.86144 1.86407 1.88118 1.91961 Alpha virt. eigenvalues -- 1.93485 1.95396 1.96114 1.97042 2.00413 Alpha virt. eigenvalues -- 2.03938 2.07012 2.13317 2.15141 2.18099 Alpha virt. eigenvalues -- 2.20134 2.20868 2.21863 2.23241 2.26306 Alpha virt. eigenvalues -- 2.27542 2.28549 2.31567 2.34874 2.35169 Alpha virt. eigenvalues -- 2.37131 2.37521 2.37959 2.42184 2.46940 Alpha virt. eigenvalues -- 2.47640 2.52505 2.57012 2.59004 2.61450 Alpha virt. eigenvalues -- 2.62653 2.63324 2.63615 2.63988 2.65872 Alpha virt. eigenvalues -- 2.69969 2.73397 2.74202 2.74708 2.76210 Alpha virt. eigenvalues -- 2.78919 2.80084 2.80666 2.81019 2.82871 Alpha virt. eigenvalues -- 2.83656 2.86648 2.87755 2.90251 2.92617 Alpha virt. eigenvalues -- 2.93430 2.95721 2.97193 3.03358 3.06246 Alpha virt. eigenvalues -- 3.06283 3.07826 3.09031 3.10437 3.12274 Alpha virt. eigenvalues -- 3.13712 3.15400 3.17156 3.18895 3.19135 Alpha virt. eigenvalues -- 3.21796 3.25159 3.25983 3.27808 3.29809 Alpha virt. eigenvalues -- 3.30073 3.30780 3.31042 3.34463 3.34767 Alpha virt. eigenvalues -- 3.36129 3.36750 3.37661 3.38803 3.39172 Alpha virt. eigenvalues -- 3.42427 3.43668 3.46394 3.46943 3.47258 Alpha virt. eigenvalues -- 3.48065 3.51394 3.51590 3.53378 3.55381 Alpha virt. eigenvalues -- 3.55689 3.57685 3.59014 3.59612 3.61269 Alpha virt. eigenvalues -- 3.61572 3.62281 3.63247 3.66018 3.68594 Alpha virt. eigenvalues -- 3.68918 3.72206 3.73542 3.74161 3.77038 Alpha virt. eigenvalues -- 3.77450 3.79398 3.80408 3.81920 3.86384 Alpha virt. eigenvalues -- 3.87308 3.91211 3.92673 3.95058 3.96678 Alpha virt. eigenvalues -- 3.99993 4.05148 4.07114 4.11617 4.13499 Alpha virt. eigenvalues -- 4.15721 4.17390 4.19764 4.22101 4.25134 Alpha virt. eigenvalues -- 4.27887 4.29497 4.47216 4.54751 4.56535 Alpha virt. eigenvalues -- 4.67116 4.78698 4.81328 5.02138 5.08261 Alpha virt. eigenvalues -- 5.12001 5.26032 5.37246 5.49303 5.89539 Alpha virt. eigenvalues -- 6.04368 6.82651 6.88406 6.96875 7.02315 Alpha virt. eigenvalues -- 7.06684 7.06760 7.25623 7.29757 7.43668 Alpha virt. eigenvalues -- 7.50495 23.71016 23.88065 23.96512 23.98830 Alpha virt. eigenvalues -- 24.01424 24.05747 24.07651 24.08240 24.14017 Alpha virt. eigenvalues -- 24.18121 24.24266 50.03426 50.04482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863664 0.206961 -0.063400 -0.193951 -0.043908 -0.011220 2 O 0.206961 8.411344 0.460843 0.171851 -0.001922 -0.037020 3 C -0.063400 0.460843 6.351514 0.182848 -0.245514 -0.620697 4 C -0.193951 0.171851 0.182848 6.246545 0.835035 -0.191038 5 C -0.043908 -0.001922 -0.245514 0.835035 6.711528 0.980827 6 C -0.011220 -0.037020 -0.620697 -0.191038 0.980827 5.843196 7 C 0.024655 -0.060668 -0.025954 -0.377393 -0.808811 -0.369542 8 C 0.145470 -0.598766 0.202922 -1.048283 -0.282270 0.407758 9 H -0.001595 0.006247 -0.051993 0.022621 0.001023 0.021314 10 H -0.000089 -0.000653 -0.000321 -0.001683 0.004007 -0.054299 11 C -0.000247 0.005114 -0.076531 0.107983 -0.416656 0.056111 12 C -0.001255 -0.001132 -0.158392 0.016274 -1.116405 -0.831323 13 C -0.000149 0.000014 0.005337 -0.012801 0.102345 -0.030328 14 C 0.000021 0.000004 0.002321 -0.001100 0.006805 0.027169 15 H -0.000000 -0.000000 -0.000006 0.000006 0.000173 0.000481 16 H 0.000000 0.000000 0.000008 0.000034 0.000036 0.001133 17 H 0.000000 0.000000 0.000008 0.000034 0.000036 0.001133 18 O 0.000002 0.000000 0.000881 -0.001965 0.022967 0.057196 19 H 0.000025 -0.000003 0.004745 -0.000214 0.002419 0.010723 20 H 0.000050 -0.000010 0.006410 0.010773 0.022496 -0.070580 21 H 0.000463 -0.000393 -0.003013 -0.027927 0.390537 -0.049070 22 H -0.002645 -0.007823 -0.150638 0.407965 0.039434 0.051691 23 H 0.405925 -0.052399 0.027404 -0.016836 -0.003484 -0.000172 24 H 0.414491 -0.030773 -0.052522 0.033011 0.013886 0.001396 25 H 0.414491 -0.030773 -0.052522 0.033011 0.013886 0.001396 7 8 9 10 11 12 1 C 0.024655 0.145470 -0.001595 -0.000089 -0.000247 -0.001255 2 O -0.060668 -0.598766 0.006247 -0.000653 0.005114 -0.001132 3 C -0.025954 0.202922 -0.051993 -0.000321 -0.076531 -0.158392 4 C -0.377393 -1.048283 0.022621 -0.001683 0.107983 0.016274 5 C -0.808811 -0.282270 0.001023 0.004007 -0.416656 -1.116405 6 C -0.369542 0.407758 0.021314 -0.054299 0.056111 -0.831323 7 C 7.029114 -0.249070 -0.060635 0.408814 0.402935 0.497095 8 C -0.249070 7.766713 0.407763 -0.046206 -0.356299 0.085916 9 H -0.060635 0.407763 0.564623 -0.007088 0.000732 0.003226 10 H 0.408814 -0.046206 -0.007088 0.596685 0.000011 0.009046 11 C 0.402935 -0.356299 0.000732 0.000011 5.795456 -0.213618 12 C 0.497095 0.085916 0.003226 0.009046 -0.213618 8.066844 13 C -0.062493 -0.066076 0.000023 0.004184 0.523512 -0.767455 14 C 0.009432 0.007201 0.000018 -0.000100 -0.027249 -0.079161 15 H -0.000669 -0.000053 -0.000000 -0.000001 0.002590 -0.006772 16 H 0.000388 0.000050 0.000000 -0.000008 0.000417 0.021003 17 H 0.000388 0.000050 0.000000 -0.000008 0.000417 0.021003 18 O 0.003256 0.003389 0.000000 0.000062 -0.079863 -0.011346 19 H 0.025670 0.008166 0.000051 0.002133 -0.039038 0.367825 20 H 0.008713 -0.002058 0.000023 -0.000263 0.403801 -0.025830 21 H 0.018162 -0.008624 0.000100 -0.000543 0.003982 0.006311 22 H -0.015374 0.010926 -0.000385 0.000121 0.004355 0.001750 23 H 0.002564 0.007305 -0.000060 -0.000000 -0.000015 0.000006 24 H -0.007160 0.002844 0.000096 -0.000002 -0.000275 -0.000022 25 H -0.007160 0.002844 0.000096 -0.000002 -0.000275 -0.000022 13 14 15 16 17 18 1 C -0.000149 0.000021 -0.000000 0.000000 0.000000 0.000002 2 O 0.000014 0.000004 -0.000000 0.000000 0.000000 0.000000 3 C 0.005337 0.002321 -0.000006 0.000008 0.000008 0.000881 4 C -0.012801 -0.001100 0.000006 0.000034 0.000034 -0.001965 5 C 0.102345 0.006805 0.000173 0.000036 0.000036 0.022967 6 C -0.030328 0.027169 0.000481 0.001133 0.001133 0.057196 7 C -0.062493 0.009432 -0.000669 0.000388 0.000388 0.003256 8 C -0.066076 0.007201 -0.000053 0.000050 0.000050 0.003389 9 H 0.000023 0.000018 -0.000000 0.000000 0.000000 0.000000 10 H 0.004184 -0.000100 -0.000001 -0.000008 -0.000008 0.000062 11 C 0.523512 -0.027249 0.002590 0.000417 0.000417 -0.079863 12 C -0.767455 -0.079161 -0.006772 0.021003 0.021003 -0.011346 13 C 6.034798 -0.053186 -0.057761 -0.048650 -0.048650 0.239083 14 C -0.053186 5.433451 0.443460 0.388821 0.388821 -0.012438 15 H -0.057761 0.443460 0.517235 -0.023270 -0.023270 0.004585 16 H -0.048650 0.388821 -0.023270 0.556947 -0.032747 0.001614 17 H -0.048650 0.388821 -0.023270 -0.032747 0.556947 0.001614 18 O 0.239083 -0.012438 0.004585 0.001614 0.001614 8.246580 19 H -0.098162 0.014075 -0.000102 0.000359 0.000359 0.005513 20 H -0.049488 0.004533 0.000011 -0.000034 -0.000034 0.010573 21 H -0.000100 0.000247 -0.000000 0.000000 0.000000 -0.000212 22 H -0.000031 -0.000001 -0.000000 -0.000000 -0.000000 0.000002 23 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 24 H -0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 H -0.000003 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000025 0.000050 0.000463 -0.002645 0.405925 0.414491 2 O -0.000003 -0.000010 -0.000393 -0.007823 -0.052399 -0.030773 3 C 0.004745 0.006410 -0.003013 -0.150638 0.027404 -0.052522 4 C -0.000214 0.010773 -0.027927 0.407965 -0.016836 0.033011 5 C 0.002419 0.022496 0.390537 0.039434 -0.003484 0.013886 6 C 0.010723 -0.070580 -0.049070 0.051691 -0.000172 0.001396 7 C 0.025670 0.008713 0.018162 -0.015374 0.002564 -0.007160 8 C 0.008166 -0.002058 -0.008624 0.010926 0.007305 0.002844 9 H 0.000051 0.000023 0.000100 -0.000385 -0.000060 0.000096 10 H 0.002133 -0.000263 -0.000543 0.000121 -0.000000 -0.000002 11 C -0.039038 0.403801 0.003982 0.004355 -0.000015 -0.000275 12 C 0.367825 -0.025830 0.006311 0.001750 0.000006 -0.000022 13 C -0.098162 -0.049488 -0.000100 -0.000031 0.000000 -0.000003 14 C 0.014075 0.004533 0.000247 -0.000001 -0.000000 0.000000 15 H -0.000102 0.000011 -0.000000 -0.000000 -0.000000 -0.000000 16 H 0.000359 -0.000034 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000359 -0.000034 0.000000 -0.000000 0.000000 0.000000 18 O 0.005513 0.010573 -0.000212 0.000002 0.000000 -0.000000 19 H 0.612107 0.008592 0.000087 -0.000000 -0.000000 0.000000 20 H 0.008592 0.538557 0.007104 -0.000048 -0.000000 0.000000 21 H 0.000087 0.007104 0.575714 -0.006563 -0.000002 0.000042 22 H -0.000000 -0.000048 -0.006563 0.580114 0.000251 -0.001460 23 H -0.000000 -0.000000 -0.000002 0.000251 0.543940 -0.027279 24 H 0.000000 0.000000 0.000042 -0.001460 -0.027279 0.566941 25 H 0.000000 0.000000 0.000042 -0.001460 -0.027279 -0.049348 25 1 C 0.414491 2 O -0.030773 3 C -0.052522 4 C 0.033011 5 C 0.013886 6 C 0.001396 7 C -0.007160 8 C 0.002844 9 H 0.000096 10 H -0.000002 11 C -0.000275 12 C -0.000022 13 C -0.000003 14 C 0.000000 15 H -0.000000 16 H 0.000000 17 H -0.000000 18 O -0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000042 22 H -0.001460 23 H -0.027279 24 H -0.049348 25 H 0.566941 Mulliken charges: 1 1 C -0.157758 2 O -0.440042 3 C 0.256263 4 C -0.194799 5 C -0.228470 6 C 0.803766 7 C -0.386258 8 C -0.401611 9 H 0.093801 10 H 0.086201 11 C -0.097350 12 C 0.116431 13 C 0.386040 14 C -0.553144 15 H 0.143363 16 H 0.133898 17 H 0.133898 18 O -0.491494 19 H 0.074671 20 H 0.126709 21 H 0.093654 22 H 0.089819 23 H 0.140133 24 H 0.136139 25 H 0.136139 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.254653 2 O -0.440042 3 C 0.256263 4 C -0.104980 5 C -0.134815 6 C 0.803766 7 C -0.300057 8 C -0.307811 11 C 0.029359 12 C 0.191103 13 C 0.386040 14 C -0.141984 18 O -0.491494 APT charges: 1 1 C 0.559261 2 O -1.082134 3 C 0.785613 4 C -0.255885 5 C 0.162118 6 C -0.329060 7 C 0.107112 8 C -0.243694 9 H 0.051787 10 H 0.042545 11 C 0.506692 12 C -0.707710 13 C 1.233948 14 C -0.126609 15 H 0.002971 16 H 0.003227 17 H 0.003227 18 O -0.824959 19 H 0.027917 20 H 0.055565 21 H 0.041744 22 H 0.048161 23 H -0.001573 24 H -0.030132 25 H -0.030132 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.497425 2 O -1.082134 3 C 0.785613 4 C -0.207724 5 C 0.203862 6 C -0.329060 7 C 0.149657 8 C -0.191908 11 C 0.562257 12 C -0.679793 13 C 1.233948 14 C -0.117184 18 O -0.824959 Electronic spatial extent (au): = 4089.1422 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2271 Y= -2.8140 Z= -0.0000 Tot= 4.2817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8700 YY= -86.7356 ZZ= -80.5540 XY= 13.2381 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.5165 YY= -10.3491 ZZ= -4.1674 XY= 13.2381 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.8872 YYY= -34.6171 ZZZ= -0.0000 XYY= 39.6032 XXY= -43.8785 XXZ= -0.0000 XZZ= -1.3248 YZZ= 1.2139 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3741.8331 YYYY= -1086.0984 ZZZZ= -103.6278 XXXY= 701.5588 XXXZ= 0.0000 YYYX= 832.6392 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1031.3464 XXZZ= -742.6228 YYZZ= -190.2673 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 230.0209 N-N= 7.056721665892D+02 E-N=-2.755680830345D+03 KE= 5.746240610630D+02 Symmetry A' KE= 5.535687362614D+02 Symmetry A" KE= 2.105532480167D+01 Exact polarizability: 257.305 -39.396 145.184 0.000 -0.000 82.573 Approx polarizability: 349.692 -42.494 242.938 0.000 -0.000 130.146 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 --- -3.6335 -1.6431 -0.4618 -0.0006 -0.0005 -0.0002 Low frequencies --- 31.8779 56.0462 82.8502 Diagonal vibrational polarizability: 43.5363743 9.4272437 130.8943248 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 -- 31.8779 56.0461 82.8502 Red. masses -- 3.3816 4.9097 4.4765 Frc consts -- 0.0020 0.0091 0.0181 IR Inten -- 3.9391 1.0810 1.8974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.19 -0.00 -0.00 0.23 0.03 0.19 -0.00 2 8 -0.00 -0.00 0.02 -0.00 -0.00 0.12 0.08 0.08 0.00 3 6 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 0.02 -0.00 0.00 4 6 -0.00 0.00 0.06 0.00 -0.00 -0.19 -0.06 -0.00 0.00 5 6 -0.00 0.00 0.01 0.00 0.00 -0.25 -0.10 -0.08 -0.00 6 6 0.00 -0.00 -0.10 0.00 0.00 -0.17 -0.06 -0.15 -0.00 7 6 0.00 -0.00 -0.19 -0.00 0.00 -0.05 0.02 -0.15 -0.00 8 6 0.00 -0.00 -0.15 -0.00 0.00 0.02 0.06 -0.08 0.00 9 1 0.00 0.00 -0.22 -0.00 0.00 0.14 0.13 -0.08 0.00 10 1 -0.00 -0.00 -0.29 -0.00 0.00 0.02 0.05 -0.20 -0.00 11 6 -0.00 0.00 -0.09 0.00 0.00 -0.12 -0.07 -0.17 -0.00 12 6 -0.00 0.00 0.01 0.00 0.00 -0.06 -0.09 -0.10 -0.00 13 6 0.00 0.00 0.03 -0.00 -0.00 0.09 0.02 0.05 0.00 14 6 0.00 -0.00 0.28 0.00 -0.00 -0.04 -0.07 0.26 0.00 15 1 -0.00 -0.00 0.26 -0.00 -0.00 0.15 0.05 0.37 0.00 16 1 -0.10 -0.12 0.38 -0.01 0.20 -0.18 -0.17 0.28 -0.00 17 1 0.10 0.12 0.38 0.01 -0.20 -0.18 -0.17 0.28 0.00 18 8 0.00 0.00 -0.13 -0.00 -0.00 0.30 0.19 0.03 0.00 19 1 -0.00 0.00 0.12 0.00 0.00 -0.12 -0.19 -0.08 -0.00 20 1 -0.00 0.00 -0.16 0.00 0.00 -0.08 -0.05 -0.17 -0.00 21 1 -0.00 0.00 0.07 0.00 0.00 -0.35 -0.17 -0.08 -0.00 22 1 -0.00 0.00 0.15 0.00 -0.00 -0.25 -0.10 0.06 0.00 23 1 -0.00 -0.00 0.21 -0.00 -0.00 0.41 0.10 0.25 -0.00 24 1 0.09 0.06 0.24 0.13 -0.09 0.19 -0.02 0.20 0.00 25 1 -0.09 -0.06 0.24 -0.13 0.09 0.19 -0.02 0.20 -0.00 4 5 6 A" A" A" Frequencies -- 99.8715 106.9757 127.9510 Red. masses -- 2.2422 1.3247 2.7978 Frc consts -- 0.0132 0.0089 0.0270 IR Inten -- 2.5895 1.3225 0.9107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.16 0.00 0.00 0.06 0.00 0.00 -0.05 2 8 -0.00 -0.00 0.15 0.00 0.00 -0.08 0.00 -0.00 0.09 3 6 -0.00 0.00 0.09 0.00 -0.00 -0.04 0.00 -0.00 0.02 4 6 0.00 -0.00 0.10 -0.00 -0.00 -0.03 0.00 -0.00 0.02 5 6 0.00 0.00 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.03 6 6 0.00 0.00 -0.06 -0.00 -0.00 0.04 -0.00 -0.00 -0.06 7 6 -0.00 0.00 -0.07 0.00 -0.00 0.04 -0.00 -0.00 -0.10 8 6 -0.00 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.06 9 1 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.11 10 1 -0.00 0.00 -0.13 0.00 -0.00 0.07 0.00 -0.00 -0.19 11 6 0.00 0.00 -0.09 -0.00 -0.00 0.04 0.00 0.00 -0.04 12 6 0.00 0.00 -0.11 -0.00 -0.00 0.04 -0.00 0.00 0.32 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.08 14 6 0.00 -0.00 0.07 -0.00 0.00 0.01 -0.00 0.00 -0.13 15 1 -0.00 -0.00 0.49 0.00 0.00 0.52 0.00 0.00 -0.15 16 1 -0.17 0.33 -0.15 -0.16 0.46 -0.30 0.12 0.10 -0.22 17 1 0.17 -0.33 -0.15 0.16 -0.46 -0.30 -0.12 -0.10 -0.22 18 8 -0.00 -0.00 0.03 0.00 0.00 -0.08 -0.00 0.00 -0.03 19 1 0.00 0.00 -0.15 -0.00 -0.00 0.07 0.00 0.00 0.67 20 1 0.00 0.00 -0.04 -0.00 -0.00 0.02 0.00 0.00 -0.36 21 1 0.00 0.00 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 22 1 0.00 -0.00 0.17 -0.00 0.00 -0.06 -0.00 0.00 0.07 23 1 -0.00 -0.00 -0.23 0.00 0.00 0.08 0.00 0.00 -0.04 24 1 -0.18 -0.09 -0.25 0.08 0.05 0.11 -0.07 -0.07 -0.10 25 1 0.18 0.09 -0.25 -0.08 -0.05 0.11 0.07 0.07 -0.10 7 8 9 A" A' A' Frequencies -- 192.7474 215.0461 226.5419 Red. masses -- 2.1556 5.0765 4.4896 Frc consts -- 0.0472 0.1383 0.1358 IR Inten -- 0.1652 0.5352 0.4740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.01 -0.23 -0.00 -0.22 0.22 -0.00 2 8 0.00 -0.00 0.14 -0.10 0.02 0.00 -0.11 0.01 -0.00 3 6 0.00 -0.00 -0.05 -0.02 0.14 -0.00 -0.13 -0.04 0.00 4 6 0.00 -0.00 -0.11 0.00 0.14 -0.00 -0.05 -0.04 0.00 5 6 0.00 -0.00 -0.01 -0.01 0.14 -0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.07 0.00 0.10 0.00 0.01 0.03 -0.00 7 6 0.00 -0.00 -0.05 0.00 0.11 -0.00 -0.09 0.03 -0.00 8 6 -0.00 -0.00 -0.12 -0.01 0.14 -0.00 -0.14 -0.03 0.00 9 1 -0.00 -0.00 -0.15 0.01 0.14 -0.00 -0.17 -0.03 0.00 10 1 -0.00 0.00 -0.06 0.00 0.12 -0.00 -0.13 0.10 -0.00 11 6 0.00 0.00 0.19 -0.07 -0.06 0.00 0.07 0.03 -0.00 12 6 0.00 0.00 -0.00 -0.02 -0.21 0.00 0.11 -0.05 0.00 13 6 -0.00 0.00 -0.01 0.04 -0.15 -0.00 0.15 -0.06 -0.00 14 6 0.00 -0.00 0.01 -0.06 0.09 0.00 0.18 -0.08 -0.00 15 1 -0.00 -0.00 0.02 0.09 0.24 0.00 0.14 -0.12 -0.00 16 1 -0.01 0.01 0.00 -0.18 0.12 -0.00 0.21 -0.09 0.00 17 1 0.01 -0.01 0.00 -0.18 0.12 0.00 0.21 -0.09 -0.00 18 8 -0.00 0.00 -0.05 0.23 -0.17 -0.00 0.21 -0.07 0.00 19 1 0.00 0.00 -0.21 0.02 -0.21 -0.00 0.15 -0.05 0.00 20 1 0.00 0.00 0.40 -0.24 -0.04 0.00 0.02 0.04 -0.00 21 1 0.00 -0.00 0.02 -0.04 0.14 0.00 0.02 0.01 0.00 22 1 0.00 -0.00 -0.16 0.02 0.13 -0.00 -0.03 -0.09 0.00 23 1 0.00 0.00 0.42 -0.15 -0.38 0.00 -0.07 0.36 -0.00 24 1 0.08 -0.40 -0.27 0.13 -0.25 -0.00 -0.33 0.25 0.00 25 1 -0.08 0.40 -0.27 0.13 -0.25 0.00 -0.33 0.25 -0.00 10 11 12 A" A' A" Frequencies -- 247.5775 319.2964 374.4314 Red. masses -- 1.3557 3.3665 3.7247 Frc consts -- 0.0490 0.2022 0.3077 IR Inten -- 0.2208 9.8351 1.6099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.05 -0.12 0.00 0.00 -0.00 -0.01 2 8 0.00 -0.00 -0.09 -0.05 0.09 0.00 0.00 0.00 -0.13 3 6 0.00 0.00 0.00 -0.02 0.12 -0.00 -0.00 0.00 0.16 4 6 0.00 0.00 0.06 -0.09 0.12 -0.00 -0.00 0.00 0.08 5 6 0.00 0.00 0.06 -0.15 -0.01 0.00 -0.00 -0.00 -0.09 6 6 0.00 0.00 -0.00 -0.08 -0.12 0.00 -0.00 -0.00 -0.21 7 6 0.00 0.00 0.03 -0.04 -0.12 0.00 -0.00 -0.00 -0.21 8 6 0.00 0.00 0.04 0.03 0.02 -0.00 0.00 0.00 0.22 9 1 0.00 0.00 0.03 0.16 0.02 -0.00 0.00 0.00 0.38 10 1 0.00 0.00 0.02 0.00 -0.18 0.00 -0.00 -0.00 -0.31 11 6 -0.00 0.00 -0.10 -0.00 -0.05 -0.00 -0.00 0.00 0.18 12 6 -0.00 -0.00 -0.01 -0.01 0.04 0.00 -0.00 0.00 0.05 13 6 -0.00 -0.00 -0.00 0.07 0.09 -0.00 0.00 0.00 0.06 14 6 -0.00 0.00 0.00 0.19 -0.12 -0.00 0.00 -0.00 -0.01 15 1 -0.00 0.00 0.00 -0.01 -0.32 -0.00 -0.00 -0.00 -0.06 16 1 -0.00 -0.00 0.00 0.36 -0.16 0.00 0.07 0.02 -0.03 17 1 0.00 0.00 0.00 0.36 -0.16 -0.00 -0.07 -0.02 -0.03 18 8 -0.00 -0.00 0.02 0.05 0.10 0.00 0.00 0.00 -0.06 19 1 -0.00 -0.00 0.11 -0.08 0.06 0.00 -0.00 0.00 -0.32 20 1 -0.00 0.00 -0.22 0.08 -0.06 -0.00 -0.00 0.00 0.59 21 1 0.00 0.00 0.07 -0.28 -0.02 0.00 -0.00 -0.00 -0.07 22 1 0.00 -0.00 0.05 -0.12 0.17 -0.00 -0.00 0.00 0.06 23 1 0.00 -0.00 0.57 -0.10 -0.26 0.00 -0.00 -0.00 0.13 24 1 0.25 -0.40 -0.25 0.17 -0.15 -0.00 0.11 -0.05 -0.03 25 1 -0.25 0.40 -0.25 0.17 -0.15 0.00 -0.11 0.05 -0.03 13 14 15 A" A' A' Frequencies -- 427.8488 450.1594 474.6475 Red. masses -- 2.9407 4.8671 3.5020 Frc consts -- 0.3172 0.5811 0.4649 IR Inten -- 0.1776 7.7293 7.0925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.29 0.01 -0.00 0.09 -0.02 -0.00 2 8 0.00 0.00 -0.02 0.19 0.04 0.00 -0.00 0.13 0.00 3 6 0.00 -0.00 0.03 -0.01 -0.15 -0.00 -0.06 0.03 -0.00 4 6 -0.00 -0.00 0.24 -0.13 -0.15 -0.00 -0.07 0.00 -0.00 5 6 -0.00 -0.00 -0.23 -0.06 -0.01 0.00 -0.07 -0.06 0.00 6 6 -0.00 0.00 -0.06 -0.13 0.13 0.00 -0.03 -0.07 -0.00 7 6 -0.00 0.00 0.16 -0.11 0.13 -0.00 -0.09 -0.09 0.00 8 6 -0.00 -0.00 -0.17 -0.13 -0.02 -0.00 -0.05 -0.05 0.00 9 1 -0.00 -0.00 -0.32 -0.36 -0.03 0.00 0.00 -0.05 0.00 10 1 -0.00 0.00 0.45 -0.12 0.15 -0.00 -0.08 -0.11 0.00 11 6 -0.00 0.00 0.06 -0.13 0.12 -0.00 0.16 0.17 0.00 12 6 -0.00 0.00 0.01 -0.08 0.00 -0.00 0.19 0.10 -0.00 13 6 0.00 -0.00 0.03 -0.01 0.01 -0.00 0.04 -0.12 0.00 14 6 0.00 -0.00 -0.00 0.03 -0.07 0.00 -0.06 0.08 0.00 15 1 -0.00 -0.00 -0.02 -0.10 -0.19 0.00 0.21 0.34 -0.00 16 1 0.03 0.01 -0.01 0.14 -0.10 0.00 -0.28 0.14 -0.01 17 1 -0.03 -0.01 -0.01 0.14 -0.10 -0.00 -0.28 0.14 0.01 18 8 0.00 -0.00 -0.02 0.15 -0.01 0.00 -0.06 -0.12 -0.00 19 1 -0.00 0.00 -0.15 -0.02 -0.01 0.00 0.40 0.06 -0.00 20 1 -0.00 0.00 0.16 -0.22 0.13 -0.00 0.29 0.15 0.00 21 1 0.00 -0.00 -0.49 0.10 -0.01 0.00 -0.14 -0.06 0.00 22 1 -0.00 -0.00 0.47 -0.11 -0.17 -0.00 -0.07 -0.00 0.00 23 1 0.00 -0.00 0.07 0.20 -0.07 -0.00 -0.05 -0.15 0.00 24 1 0.02 -0.05 -0.04 0.35 -0.01 -0.00 0.20 -0.05 -0.00 25 1 -0.02 0.05 -0.04 0.35 -0.01 0.00 0.20 -0.05 0.00 16 17 18 A" A' A" Frequencies -- 519.0192 557.6722 589.1557 Red. masses -- 2.3110 4.7803 2.4116 Frc consts -- 0.3668 0.8759 0.4932 IR Inten -- 15.3723 47.0214 0.6656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.09 0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.00 0.00 -0.06 -0.04 0.21 0.00 0.00 -0.00 -0.01 3 6 -0.00 0.00 0.22 -0.16 -0.04 -0.00 0.00 0.00 0.09 4 6 -0.00 -0.00 -0.00 -0.03 -0.06 0.00 0.00 -0.00 -0.03 5 6 0.00 0.00 -0.09 0.12 0.12 0.00 -0.00 -0.00 0.02 6 6 0.00 -0.00 0.19 0.15 0.03 -0.00 -0.00 -0.00 0.08 7 6 -0.00 -0.00 -0.06 0.00 0.04 0.00 -0.00 -0.00 0.02 8 6 -0.00 -0.00 -0.01 -0.13 -0.15 0.00 -0.00 0.00 -0.02 9 1 -0.00 -0.00 -0.42 -0.19 -0.15 0.00 0.00 0.00 -0.24 10 1 -0.00 0.00 -0.46 -0.13 0.26 0.00 0.00 -0.00 -0.15 11 6 0.00 -0.00 0.02 0.03 -0.23 -0.00 0.00 0.00 -0.09 12 6 0.00 -0.00 -0.01 -0.01 -0.14 -0.00 0.00 0.00 -0.10 13 6 0.00 -0.00 -0.11 0.07 0.02 0.00 -0.00 0.00 0.28 14 6 0.00 0.00 -0.00 0.11 0.08 0.00 -0.00 -0.00 0.03 15 1 0.00 0.00 0.11 0.18 0.14 -0.00 -0.00 -0.00 -0.31 16 1 -0.16 -0.05 0.06 0.07 0.09 -0.00 0.47 0.16 -0.17 17 1 0.16 0.05 0.06 0.07 0.09 0.00 -0.47 -0.16 -0.17 18 8 -0.00 -0.00 0.05 -0.18 0.06 -0.00 0.00 -0.00 -0.09 19 1 0.00 -0.00 0.21 -0.23 -0.10 -0.00 0.00 0.00 -0.24 20 1 0.00 -0.00 -0.16 -0.09 -0.21 0.00 0.00 0.00 0.03 21 1 0.00 0.00 -0.47 0.16 0.12 0.00 -0.00 -0.00 -0.15 22 1 0.00 -0.00 -0.36 0.11 -0.29 0.00 0.00 0.00 -0.26 23 1 -0.00 -0.00 0.01 -0.14 -0.21 -0.00 0.00 0.00 -0.01 24 1 0.04 0.01 0.01 0.27 -0.05 -0.01 0.01 0.01 0.01 25 1 -0.04 -0.01 0.01 0.27 -0.05 0.01 -0.01 -0.01 0.01 19 20 21 A' A' A" Frequencies -- 612.2743 653.3845 736.5466 Red. masses -- 4.4864 6.9561 3.3003 Frc consts -- 0.9909 1.7497 1.0549 IR Inten -- 3.5681 3.3568 0.4898 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 -0.06 -0.04 0.00 -0.00 -0.00 -0.00 2 8 0.07 -0.17 0.00 0.00 -0.06 -0.00 -0.00 0.00 -0.03 3 6 0.09 -0.01 0.00 -0.03 -0.09 -0.00 -0.00 -0.00 0.25 4 6 -0.07 0.02 -0.00 -0.35 -0.02 0.00 0.00 -0.00 -0.12 5 6 -0.12 -0.02 0.00 -0.18 0.30 -0.00 0.00 -0.00 0.14 6 6 -0.11 0.03 0.00 0.02 0.09 0.00 -0.00 0.00 -0.25 7 6 -0.04 0.06 0.00 0.36 0.03 -0.00 0.00 0.00 0.15 8 6 0.01 0.13 -0.00 0.19 -0.28 0.00 0.00 -0.00 -0.13 9 1 -0.06 0.13 -0.00 0.09 -0.28 0.00 0.00 -0.00 -0.47 10 1 0.03 -0.04 -0.00 0.34 0.07 -0.00 0.00 -0.00 0.32 11 6 -0.06 -0.00 -0.00 0.01 0.08 0.00 -0.00 0.00 -0.02 12 6 0.03 -0.12 -0.00 0.04 0.06 -0.00 -0.00 0.00 0.08 13 6 0.14 -0.07 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.04 14 6 0.27 0.15 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 15 1 0.51 0.38 0.00 0.03 0.03 -0.00 0.00 0.00 0.07 16 1 0.10 0.19 -0.01 -0.03 0.01 -0.00 -0.12 -0.05 0.04 17 1 0.10 0.19 0.01 -0.03 0.01 0.00 0.12 0.05 0.04 18 8 -0.22 -0.03 0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.01 19 1 0.01 -0.11 -0.00 0.14 0.04 0.00 -0.00 0.00 -0.24 20 1 -0.18 0.01 0.00 0.04 0.08 -0.00 -0.00 0.00 0.17 21 1 -0.11 -0.02 0.00 -0.09 0.30 0.00 0.00 -0.00 0.31 22 1 -0.15 0.16 -0.00 -0.31 -0.08 0.00 0.00 -0.00 -0.49 23 1 0.18 0.15 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 24 1 -0.11 0.04 0.00 -0.10 -0.03 0.00 0.02 0.01 0.01 25 1 -0.11 0.04 -0.00 -0.10 -0.03 -0.00 -0.02 -0.01 0.01 22 23 24 A' A" A" Frequencies -- 768.5584 812.9975 838.5216 Red. masses -- 4.7487 1.3037 1.5866 Frc consts -- 1.6527 0.5077 0.6573 IR Inten -- 6.6382 10.8696 47.5761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 -0.09 0.22 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 3 6 0.02 -0.01 -0.00 -0.00 -0.00 0.05 0.00 0.00 0.13 4 6 0.09 -0.14 0.00 0.00 0.00 -0.11 0.00 0.00 -0.05 5 6 0.07 -0.20 -0.00 0.00 -0.00 -0.07 0.00 0.00 -0.02 6 6 -0.09 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 7 6 0.15 -0.01 -0.00 -0.00 -0.00 0.05 -0.00 -0.00 -0.09 8 6 0.14 -0.05 0.00 -0.00 -0.00 0.04 -0.00 -0.00 -0.11 9 1 0.19 -0.05 0.00 -0.00 -0.00 -0.36 0.00 -0.00 0.59 10 1 0.25 -0.17 -0.00 -0.00 -0.00 -0.26 -0.00 -0.00 0.59 11 6 -0.18 0.20 -0.00 -0.00 0.00 0.03 -0.00 0.00 0.06 12 6 -0.11 -0.01 -0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.08 13 6 -0.02 -0.05 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 14 6 0.14 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.02 15 1 0.16 0.08 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 16 1 0.16 0.06 0.00 0.04 0.02 -0.01 0.09 0.04 -0.03 17 1 0.16 0.06 -0.00 -0.04 -0.02 -0.01 -0.09 -0.04 -0.03 18 8 -0.02 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.03 -0.03 -0.00 -0.00 0.00 0.13 0.00 -0.00 0.38 20 1 -0.31 0.21 -0.00 -0.00 0.00 -0.08 -0.00 0.00 -0.21 21 1 0.28 -0.21 -0.00 0.00 0.00 0.51 0.00 0.00 0.17 22 1 0.09 -0.17 0.00 0.00 -0.00 0.70 0.00 -0.00 0.12 23 1 -0.33 -0.21 -0.00 -0.00 -0.00 0.03 0.00 0.00 0.01 24 1 0.05 -0.06 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 25 1 0.05 -0.06 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 25 26 27 A' A" A' Frequencies -- 851.1832 872.0433 923.0651 Red. masses -- 5.7680 1.8108 2.8228 Frc consts -- 2.4622 0.8113 1.4171 IR Inten -- 4.1323 1.4377 39.6825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 -0.03 0.10 -0.00 -0.00 0.00 0.02 -0.01 0.01 0.00 3 6 0.05 -0.04 0.00 0.00 0.00 -0.06 0.00 -0.02 0.00 4 6 -0.20 -0.20 -0.00 -0.00 -0.00 0.06 -0.02 -0.02 0.00 5 6 -0.09 -0.22 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 6 6 -0.01 -0.00 0.00 -0.00 0.00 -0.13 0.01 -0.03 0.00 7 6 0.14 0.24 -0.00 0.00 0.00 0.05 0.03 0.07 0.00 8 6 0.06 0.27 -0.00 0.00 0.00 0.04 -0.00 0.06 -0.00 9 1 -0.22 0.28 -0.00 -0.00 0.00 -0.29 -0.10 0.06 0.00 10 1 0.22 0.12 0.00 0.00 0.00 -0.15 -0.00 0.13 -0.00 11 6 0.15 -0.16 -0.00 -0.00 0.00 0.14 0.00 -0.13 0.00 12 6 0.14 -0.09 0.00 0.00 -0.00 -0.15 -0.15 0.28 -0.00 13 6 0.06 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.00 14 6 -0.13 -0.06 -0.00 0.00 0.00 0.03 0.09 -0.06 0.00 15 1 -0.16 -0.08 0.00 -0.00 0.00 -0.07 0.45 0.29 -0.00 16 1 -0.16 -0.05 -0.00 0.13 0.06 -0.04 -0.20 0.06 -0.04 17 1 -0.16 -0.05 0.00 -0.13 -0.06 -0.04 -0.20 0.06 0.04 18 8 -0.01 0.09 0.00 -0.00 -0.00 0.00 0.03 -0.10 0.00 19 1 0.08 -0.08 -0.00 0.00 -0.00 0.76 -0.44 0.34 0.00 20 1 0.22 -0.17 -0.00 -0.00 0.00 -0.17 0.31 -0.17 0.00 21 1 0.07 -0.24 0.00 0.00 -0.00 -0.02 0.03 -0.00 -0.00 22 1 -0.30 -0.05 0.00 0.00 -0.00 -0.40 -0.01 -0.04 -0.00 23 1 -0.18 -0.12 0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.00 24 1 0.03 -0.04 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 25 1 0.03 -0.04 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 28 29 30 A" A' A" Frequencies -- 951.1418 969.7922 971.1876 Red. masses -- 1.3588 2.0665 1.3532 Frc consts -- 0.7243 1.1451 0.7520 IR Inten -- 0.5334 88.3862 1.0992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 2 8 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 3 6 -0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.02 4 6 -0.00 -0.00 0.10 -0.04 -0.01 0.00 -0.00 -0.00 -0.02 5 6 -0.00 0.00 -0.14 -0.00 -0.00 -0.00 -0.00 0.00 0.03 6 6 0.00 -0.00 0.05 0.04 -0.04 -0.00 0.00 -0.00 0.01 7 6 -0.00 -0.00 -0.03 0.01 0.03 0.00 0.00 0.00 -0.13 8 6 -0.00 0.00 0.02 -0.01 0.05 -0.00 -0.00 0.00 0.11 9 1 0.00 0.00 -0.12 -0.06 0.05 0.00 -0.00 0.00 -0.64 10 1 -0.00 -0.00 0.15 -0.00 0.06 -0.00 -0.00 0.00 0.71 11 6 0.00 -0.00 -0.01 0.05 -0.04 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 0.02 -0.00 0.05 -0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.17 -0.03 -0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 0.05 0.18 -0.00 0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 -0.40 -0.27 0.00 -0.00 -0.00 -0.01 16 1 -0.00 0.00 0.00 0.53 -0.00 0.06 0.01 0.01 -0.00 17 1 0.00 -0.00 0.00 0.53 -0.00 -0.06 -0.01 -0.01 -0.00 18 8 0.00 -0.00 -0.00 -0.00 -0.11 -0.00 -0.00 -0.00 0.00 19 1 0.00 0.00 -0.20 0.16 0.00 0.00 0.00 0.00 -0.02 20 1 0.00 -0.00 -0.15 0.23 -0.06 0.00 0.00 -0.00 -0.08 21 1 -0.00 0.00 0.78 -0.03 -0.01 0.00 -0.00 0.00 -0.18 22 1 0.00 -0.00 -0.51 -0.04 -0.02 -0.00 -0.00 -0.00 0.11 23 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 25 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 31 32 33 A" A' A" Frequencies -- 1018.5673 1025.3044 1047.5823 Red. masses -- 1.2382 2.6450 1.7423 Frc consts -- 0.7569 1.6382 1.1266 IR Inten -- 32.0605 0.0213 0.2239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.01 -0.11 -0.16 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.02 0.07 0.17 0.00 0.00 -0.00 0.01 6 6 0.00 -0.00 0.03 0.02 0.00 -0.00 -0.00 -0.00 -0.01 7 6 -0.00 -0.00 -0.01 -0.12 -0.15 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.08 0.18 -0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 -0.05 0.48 0.19 0.00 -0.00 -0.00 0.02 10 1 0.00 -0.00 0.10 0.04 -0.42 -0.00 -0.00 0.00 -0.03 11 6 0.00 -0.00 -0.10 -0.00 0.01 0.00 -0.00 0.00 0.08 12 6 -0.00 0.00 -0.04 -0.01 0.00 0.00 -0.00 0.00 -0.06 13 6 -0.00 -0.00 0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.19 14 6 0.00 -0.00 -0.06 0.00 -0.00 0.00 0.00 0.00 -0.14 15 1 0.00 0.00 0.13 0.02 0.01 -0.00 -0.00 0.00 0.30 16 1 -0.20 -0.11 0.06 -0.01 0.00 -0.00 -0.45 -0.26 0.13 17 1 0.20 0.11 0.06 -0.01 0.00 0.00 0.45 0.26 0.13 18 8 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.04 19 1 -0.00 0.00 0.50 -0.01 0.00 -0.00 -0.00 0.00 -0.14 20 1 -0.00 0.00 0.76 -0.04 0.01 -0.00 0.00 0.00 -0.51 21 1 0.00 0.00 0.13 0.37 0.17 -0.00 0.00 -0.00 -0.06 22 1 0.00 -0.00 -0.04 0.08 -0.48 0.00 -0.00 0.00 0.01 23 1 -0.00 -0.00 -0.00 -0.04 -0.02 0.00 0.00 0.00 -0.00 24 1 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 34 35 36 A' A' A" Frequencies -- 1054.3294 1137.9448 1170.4767 Red. masses -- 6.9287 1.3605 1.2725 Frc consts -- 4.5379 1.0380 1.0271 IR Inten -- 75.5734 9.9042 0.8985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.40 -0.21 0.00 0.01 -0.03 -0.00 0.00 0.00 -0.14 2 8 0.36 0.20 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.06 3 6 0.22 -0.09 -0.00 0.00 0.05 -0.00 0.00 -0.00 0.00 4 6 0.01 0.02 0.00 -0.09 0.00 0.00 -0.00 0.00 0.00 5 6 -0.02 0.11 0.00 0.03 -0.08 -0.00 0.00 0.00 0.00 6 6 -0.00 0.01 0.00 0.06 0.04 0.00 0.00 -0.00 0.00 7 6 -0.16 -0.02 -0.00 -0.06 0.01 -0.00 0.00 -0.00 -0.00 8 6 -0.04 -0.05 0.00 0.03 -0.05 0.00 -0.00 0.00 -0.00 9 1 -0.35 -0.07 -0.00 0.56 -0.04 -0.00 -0.00 0.00 0.01 10 1 -0.25 0.12 0.00 -0.30 0.40 0.00 0.00 -0.00 0.00 11 6 0.02 -0.03 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 12 6 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 1 -0.04 -0.03 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 16 1 0.03 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 18 8 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 19 1 -0.04 0.02 -0.00 -0.17 0.04 0.00 0.00 -0.00 0.00 20 1 0.04 -0.04 -0.00 -0.11 0.02 0.00 0.00 0.00 -0.00 21 1 -0.07 0.11 -0.00 0.34 -0.09 0.00 0.00 0.00 -0.00 22 1 -0.07 0.18 0.00 -0.30 0.34 -0.00 -0.00 0.00 0.02 23 1 -0.26 -0.09 -0.00 0.11 0.07 0.00 -0.00 -0.00 0.29 24 1 -0.26 -0.14 0.03 -0.08 0.02 0.02 0.55 0.34 0.18 25 1 -0.26 -0.14 -0.03 -0.08 0.02 -0.02 -0.55 -0.34 0.18 37 38 39 A' A' A' Frequencies -- 1187.7888 1199.3793 1205.8917 Red. masses -- 2.1123 1.2450 1.3977 Frc consts -- 1.7559 1.0552 1.1975 IR Inten -- 388.4787 23.3048 1.0738 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.00 0.02 -0.00 0.00 0.05 -0.13 0.00 2 8 -0.04 -0.00 0.00 -0.03 0.01 -0.00 0.00 0.06 -0.00 3 6 0.05 -0.03 -0.00 0.03 -0.01 -0.00 -0.04 0.06 0.00 4 6 0.02 0.02 0.00 -0.04 0.04 0.00 -0.00 -0.02 -0.00 5 6 0.01 0.02 -0.00 0.06 0.01 -0.00 -0.00 -0.02 0.00 6 6 -0.08 0.05 0.00 -0.02 0.01 0.00 -0.00 0.01 -0.00 7 6 -0.01 -0.03 -0.00 -0.00 -0.04 -0.00 0.03 -0.01 0.00 8 6 -0.00 -0.03 0.00 -0.03 -0.01 0.00 -0.03 0.00 -0.00 9 1 -0.17 -0.03 -0.00 -0.39 -0.01 -0.00 -0.13 0.01 0.00 10 1 0.11 -0.23 0.00 0.17 -0.33 0.00 0.11 -0.13 -0.00 11 6 0.02 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 12 6 0.01 0.06 -0.00 -0.01 -0.02 0.00 -0.00 0.01 0.00 13 6 0.23 -0.04 -0.00 -0.08 0.01 -0.00 0.03 -0.01 -0.00 14 6 -0.10 0.08 0.00 0.03 -0.02 0.00 -0.01 0.01 -0.00 15 1 -0.47 -0.29 0.00 0.14 0.09 -0.00 -0.06 -0.03 -0.00 16 1 0.11 -0.10 0.09 -0.03 0.03 -0.03 0.01 -0.01 0.01 17 1 0.11 -0.10 -0.09 -0.03 0.03 0.03 0.01 -0.01 -0.01 18 8 -0.04 -0.05 0.00 0.01 0.02 -0.00 -0.01 -0.01 0.00 19 1 -0.49 0.18 0.00 0.23 -0.07 -0.00 -0.07 0.03 -0.00 20 1 -0.03 -0.02 -0.00 0.14 -0.04 -0.00 -0.01 0.00 0.00 21 1 0.32 0.03 0.00 0.55 0.01 0.00 0.04 -0.02 0.00 22 1 -0.09 0.21 -0.00 -0.28 0.44 -0.00 0.09 -0.19 0.00 23 1 -0.11 -0.08 0.00 0.02 -0.00 -0.00 0.61 0.38 0.00 24 1 0.05 -0.01 -0.02 -0.04 0.01 0.00 -0.40 0.10 0.09 25 1 0.05 -0.01 0.02 -0.04 0.01 -0.00 -0.40 0.10 -0.09 40 41 42 A' A' A' Frequencies -- 1232.9808 1281.4829 1314.3054 Red. masses -- 1.7758 5.1802 2.8237 Frc consts -- 1.5906 5.0121 2.8738 IR Inten -- 7.6705 281.5592 151.3268 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.13 0.02 -0.00 -0.05 0.01 0.00 2 8 -0.02 0.00 -0.00 -0.24 0.08 -0.00 0.07 -0.04 -0.00 3 6 0.05 0.00 0.00 0.37 -0.07 0.00 -0.05 0.11 0.00 4 6 -0.06 -0.03 -0.00 0.12 -0.17 -0.00 0.05 -0.03 -0.00 5 6 -0.00 -0.02 0.00 -0.15 0.10 0.00 -0.09 -0.06 0.00 6 6 0.21 -0.03 -0.00 -0.04 0.16 -0.00 -0.05 0.23 -0.00 7 6 0.02 -0.08 0.00 -0.08 -0.07 0.00 0.02 -0.02 0.00 8 6 -0.03 0.06 -0.00 0.00 -0.06 -0.00 -0.09 -0.06 -0.00 9 1 -0.41 0.06 0.00 0.07 -0.08 0.00 0.29 -0.06 0.00 10 1 0.05 -0.11 -0.00 -0.34 0.34 -0.00 0.29 -0.49 -0.00 11 6 0.02 0.08 -0.00 0.05 -0.08 -0.00 0.11 -0.11 -0.00 12 6 -0.01 -0.00 0.00 0.03 0.01 0.00 0.11 0.04 0.00 13 6 -0.02 0.00 0.00 -0.08 0.01 -0.00 -0.12 0.02 -0.00 14 6 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.00 15 1 0.02 0.01 -0.00 0.09 0.07 -0.00 0.14 0.11 -0.00 16 1 0.00 0.01 -0.01 0.03 0.03 -0.03 0.08 0.07 -0.07 17 1 0.00 0.01 0.01 0.03 0.03 0.03 0.08 0.07 0.07 18 8 0.00 -0.01 -0.00 0.01 0.00 0.00 0.02 -0.02 0.00 19 1 -0.42 0.08 -0.00 0.12 -0.01 -0.00 -0.32 0.13 -0.00 20 1 -0.58 0.17 0.00 0.05 -0.08 0.00 -0.43 -0.04 0.00 21 1 -0.35 -0.03 0.00 -0.37 0.11 -0.00 0.06 -0.07 -0.00 22 1 -0.19 0.18 0.00 -0.01 0.05 0.00 0.06 -0.05 0.00 23 1 -0.05 -0.04 -0.00 0.03 -0.05 0.00 -0.07 -0.02 0.00 24 1 0.00 0.00 -0.00 -0.31 0.07 0.00 0.14 -0.03 -0.01 25 1 0.00 0.00 0.00 -0.31 0.07 -0.00 0.14 -0.03 0.01 43 44 45 A' A' A' Frequencies -- 1335.8430 1346.1545 1362.9179 Red. masses -- 1.5995 1.5084 2.0596 Frc consts -- 1.6817 1.6105 2.2541 IR Inten -- 8.1076 20.0222 13.4597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 2 8 0.01 -0.03 -0.00 0.01 -0.03 -0.00 0.04 -0.02 -0.00 3 6 0.05 0.14 0.00 0.03 0.11 0.00 -0.00 0.08 -0.00 4 6 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 0.02 -0.09 -0.00 5 6 -0.07 -0.01 0.00 -0.04 -0.01 0.00 -0.04 -0.02 0.00 6 6 0.00 0.00 -0.00 0.02 -0.03 -0.00 0.13 0.11 -0.00 7 6 0.04 -0.06 0.00 0.03 -0.05 0.00 0.04 -0.05 0.00 8 6 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.12 0.01 -0.00 9 1 -0.32 -0.02 0.00 -0.28 -0.01 0.00 0.22 0.01 0.00 10 1 -0.17 0.28 -0.00 -0.18 0.29 -0.00 0.12 -0.19 -0.00 11 6 0.04 0.08 -0.00 -0.07 -0.07 -0.00 -0.06 -0.00 0.00 12 6 -0.03 -0.09 0.00 0.03 0.10 0.00 -0.12 0.00 -0.00 13 6 -0.03 0.01 -0.00 0.04 -0.01 0.00 0.08 -0.02 0.00 14 6 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.04 0.03 -0.00 15 1 0.03 0.01 -0.00 -0.05 -0.03 -0.00 -0.19 -0.18 -0.00 16 1 -0.00 0.03 -0.02 -0.02 -0.04 0.04 -0.21 -0.11 0.13 17 1 -0.00 0.03 0.02 -0.02 -0.04 -0.04 -0.21 -0.11 -0.13 18 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 19 1 -0.45 -0.01 -0.00 0.55 -0.01 -0.00 0.40 -0.11 0.00 20 1 0.50 0.03 0.00 -0.50 -0.02 0.00 0.51 -0.07 0.00 21 1 0.37 -0.01 0.00 0.35 -0.02 -0.00 -0.25 -0.03 0.00 22 1 0.16 -0.31 0.00 0.11 -0.22 0.00 -0.18 0.22 0.00 23 1 -0.05 -0.01 0.00 -0.03 0.00 0.00 -0.05 -0.02 0.00 24 1 0.08 -0.03 -0.02 0.07 -0.02 -0.01 0.05 -0.01 -0.00 25 1 0.08 -0.03 0.02 0.07 -0.02 0.01 0.05 -0.01 0.00 46 47 48 A' A' A' Frequencies -- 1386.8788 1457.6270 1465.9046 Red. masses -- 1.4236 2.8976 1.0736 Frc consts -- 1.6134 3.6273 1.3592 IR Inten -- 59.3929 81.1670 14.3041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.03 -0.00 -0.00 0.00 -0.00 2 8 0.01 -0.00 -0.00 0.03 0.02 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.02 -0.00 -0.09 -0.08 -0.00 0.01 0.01 -0.00 4 6 0.00 -0.02 -0.00 0.17 -0.10 -0.00 -0.01 0.01 -0.00 5 6 -0.00 -0.00 -0.00 -0.13 0.11 -0.00 0.01 -0.01 -0.00 6 6 0.04 0.01 -0.00 -0.04 -0.14 -0.00 0.01 0.01 -0.00 7 6 0.01 -0.01 0.00 0.16 -0.05 0.00 -0.01 0.00 0.00 8 6 -0.03 0.01 -0.00 -0.15 0.10 -0.00 0.01 -0.01 -0.00 9 1 0.03 0.01 0.00 0.35 0.13 -0.00 -0.03 -0.01 0.00 10 1 0.01 -0.00 -0.00 -0.05 0.33 -0.00 0.00 -0.03 0.00 11 6 -0.04 0.01 -0.00 -0.02 0.04 -0.00 -0.01 -0.01 -0.00 12 6 -0.04 0.01 0.00 0.06 -0.01 0.00 -0.00 0.01 0.00 13 6 0.08 -0.01 0.00 -0.02 0.01 0.00 0.02 0.02 0.00 14 6 -0.15 -0.06 0.00 0.01 -0.01 0.00 0.04 -0.04 0.00 15 1 0.29 0.36 -0.00 -0.06 -0.08 -0.00 -0.29 -0.34 -0.00 16 1 0.52 0.16 -0.24 -0.04 0.12 -0.08 -0.11 0.50 -0.36 17 1 0.52 0.16 0.24 -0.04 0.12 0.08 -0.11 0.50 0.36 18 8 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.03 -0.00 19 1 0.13 -0.03 -0.00 -0.16 0.04 -0.00 0.06 -0.00 -0.00 20 1 0.15 -0.02 0.00 -0.14 0.05 -0.00 0.01 -0.01 0.00 21 1 -0.05 -0.00 0.00 0.39 0.12 -0.00 -0.04 -0.01 0.00 22 1 -0.05 0.06 0.00 -0.17 0.48 0.00 0.01 -0.03 -0.00 23 1 -0.01 -0.00 0.00 -0.02 -0.04 0.00 0.01 0.01 0.00 24 1 0.01 -0.00 0.00 -0.01 0.12 0.10 0.01 -0.01 -0.01 25 1 0.01 -0.00 -0.00 -0.01 0.12 -0.10 0.01 -0.01 0.01 49 50 51 A" A' A" Frequencies -- 1475.8728 1476.0541 1494.8918 Red. masses -- 1.0475 1.1825 1.0457 Frc consts -- 1.3443 1.5179 1.3768 IR Inten -- 9.4120 10.7073 9.4752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.09 -0.04 0.00 -0.00 0.00 -0.06 2 8 0.00 0.00 -0.00 -0.04 -0.00 0.00 -0.00 0.00 -0.01 3 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.02 -0.03 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.01 0.02 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 -0.00 0.04 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 -0.10 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.05 0.04 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 -0.00 0.73 0.01 0.01 0.00 0.00 0.00 -0.00 16 1 0.43 -0.22 0.06 0.00 -0.01 0.01 -0.00 0.00 -0.00 17 1 -0.43 0.22 0.06 0.00 -0.01 -0.01 0.00 -0.00 -0.00 18 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.10 0.02 -0.00 -0.00 -0.00 0.00 22 1 0.00 -0.00 0.00 -0.08 0.12 0.00 0.00 -0.00 -0.02 23 1 -0.00 -0.00 0.00 0.40 0.40 -0.00 0.00 0.00 0.72 24 1 -0.00 0.00 0.00 0.51 0.13 0.18 -0.43 0.23 0.07 25 1 0.00 -0.00 0.00 0.51 0.13 -0.18 0.43 -0.23 0.07 52 53 54 A' A' A' Frequencies -- 1504.1714 1546.3451 1598.5324 Red. masses -- 1.0593 2.4138 5.8697 Frc consts -- 1.4121 3.4006 8.8372 IR Inten -- 32.0216 166.3659 158.8830 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.00 -0.02 -0.01 0.00 -0.00 0.02 0.00 2 8 0.01 -0.02 0.00 -0.05 0.02 0.00 -0.00 -0.04 -0.00 3 6 -0.00 0.02 -0.00 0.16 -0.08 -0.00 0.14 0.33 0.00 4 6 -0.01 0.01 -0.00 -0.03 0.12 0.00 -0.02 -0.24 -0.00 5 6 0.01 -0.01 -0.00 -0.12 -0.02 -0.00 0.17 0.11 0.00 6 6 0.00 0.01 0.00 0.12 -0.10 0.00 -0.09 -0.26 -0.00 7 6 -0.01 0.00 -0.00 -0.02 0.13 -0.00 -0.05 0.24 0.00 8 6 0.02 -0.01 -0.00 -0.13 -0.04 0.00 -0.10 -0.16 -0.00 9 1 -0.04 -0.01 0.00 0.43 -0.04 -0.00 0.12 -0.17 0.00 10 1 -0.00 -0.02 0.00 0.28 -0.35 0.00 0.30 -0.32 -0.00 11 6 -0.00 -0.00 0.00 0.01 0.03 -0.00 -0.13 0.02 -0.00 12 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 0.14 0.00 0.00 13 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.06 -0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.03 0.03 0.00 16 1 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.02 0.02 17 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.02 18 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.00 19 1 0.01 -0.00 0.00 0.03 -0.02 -0.00 -0.23 0.09 -0.00 20 1 0.01 -0.01 -0.00 -0.09 0.05 0.00 0.04 -0.01 0.00 21 1 -0.01 -0.01 0.00 0.44 -0.04 -0.00 -0.30 0.12 0.00 22 1 0.03 -0.06 -0.00 0.26 -0.35 0.00 -0.31 0.20 0.00 23 1 -0.28 -0.30 0.00 0.10 0.11 -0.00 -0.09 -0.06 -0.00 24 1 -0.03 0.52 0.37 0.15 0.06 0.07 -0.01 0.01 -0.01 25 1 -0.03 0.52 -0.37 0.15 0.06 -0.07 -0.01 0.01 0.01 55 56 57 A' A' A' Frequencies -- 1630.4875 1652.9867 1741.2495 Red. masses -- 5.5480 5.8187 7.9004 Frc consts -- 8.6900 9.3674 14.1131 IR Inten -- 629.1628 8.8133 129.6979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 2 8 0.01 -0.01 -0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 3 6 0.12 0.05 -0.00 -0.14 0.10 -0.00 0.00 0.01 0.00 4 6 -0.11 0.02 0.00 0.17 -0.17 -0.00 0.00 -0.01 -0.00 5 6 0.22 0.01 -0.00 -0.22 0.07 0.00 0.01 0.02 -0.00 6 6 -0.23 -0.04 0.00 0.07 -0.08 0.00 -0.07 -0.02 -0.00 7 6 0.15 -0.06 -0.00 -0.17 0.18 0.00 0.01 0.01 0.00 8 6 -0.21 0.02 0.00 0.24 -0.08 -0.00 -0.01 -0.00 -0.00 9 1 0.27 0.03 -0.00 -0.28 -0.09 0.00 0.01 -0.00 0.00 10 1 -0.03 0.27 0.00 0.09 -0.26 -0.00 -0.01 0.05 -0.00 11 6 0.31 0.03 -0.00 0.25 0.04 0.00 0.24 0.04 -0.00 12 6 -0.24 -0.02 -0.00 -0.25 -0.02 -0.00 -0.23 -0.07 0.00 13 6 0.00 -0.19 -0.00 0.03 -0.15 0.00 0.11 0.56 -0.00 14 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.00 15 1 -0.07 -0.07 -0.00 -0.06 -0.05 -0.00 0.17 0.16 0.00 16 1 0.04 0.06 -0.04 0.03 0.05 -0.03 -0.09 -0.13 0.09 17 1 0.04 0.06 0.04 0.03 0.05 0.03 -0.09 -0.13 -0.09 18 8 0.01 0.13 0.00 0.00 0.10 -0.00 -0.05 -0.36 0.00 19 1 0.22 -0.14 0.00 0.22 -0.14 0.00 0.40 -0.23 -0.00 20 1 -0.46 0.13 -0.00 -0.32 0.12 -0.00 -0.27 0.13 0.00 21 1 -0.32 0.02 -0.00 0.29 0.07 0.00 -0.01 0.02 0.00 22 1 -0.04 -0.10 0.00 -0.11 0.30 -0.00 -0.01 0.02 0.00 23 1 -0.00 0.02 -0.00 -0.04 -0.05 0.00 -0.00 -0.00 -0.00 24 1 0.06 0.03 0.04 -0.07 -0.02 -0.03 -0.00 -0.00 -0.00 25 1 0.06 0.03 -0.04 -0.07 -0.02 0.03 -0.00 -0.00 0.00 58 59 60 A' A' A" Frequencies -- 3011.5184 3022.9022 3071.2828 Red. masses -- 1.0340 1.0379 1.1066 Frc consts -- 5.5251 5.5878 6.1500 IR Inten -- 63.2283 3.7168 30.1379 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.09 2 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 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 -0.03 -0.04 0.00 -0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 0.25 -0.27 -0.00 0.00 -0.00 0.00 16 1 0.00 0.00 0.00 0.07 0.37 0.53 -0.00 -0.00 -0.00 17 1 0.00 0.00 -0.00 0.07 0.37 -0.53 0.00 0.00 -0.00 18 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 1 0.00 0.00 -0.00 -0.00 -0.02 -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 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 -0.20 0.23 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 24 1 -0.07 -0.37 0.56 0.00 0.00 -0.00 -0.07 -0.40 0.57 25 1 -0.07 -0.37 -0.56 0.00 0.00 0.00 0.07 0.40 0.57 61 62 63 A" A' A' Frequencies -- 3074.4318 3135.9729 3136.9679 Red. masses -- 1.0987 1.0999 1.1007 Frc consts -- 6.1186 6.3731 6.3817 IR Inten -- 9.7654 19.9592 15.2524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.05 -0.08 0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 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 -0.09 0.00 -0.00 -0.00 0.05 -0.08 0.00 15 1 -0.00 0.00 -0.02 -0.02 0.02 -0.00 -0.65 0.67 0.00 16 1 0.08 0.42 0.56 0.00 0.00 0.01 0.04 0.13 0.21 17 1 -0.08 -0.42 0.56 0.00 0.00 -0.01 0.04 0.13 -0.21 18 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.04 -0.00 21 1 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 22 1 0.00 0.00 -0.00 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 -0.64 0.71 -0.00 0.02 -0.02 -0.00 24 1 -0.00 -0.00 0.00 0.03 0.10 -0.17 -0.00 -0.00 0.00 25 1 0.00 0.00 0.00 0.03 0.10 0.17 -0.00 -0.00 -0.00 64 65 66 A' A' A' Frequencies -- 3137.4627 3156.8101 3166.9070 Red. masses -- 1.0882 1.0883 1.0893 Frc consts -- 6.3115 6.3901 6.4366 IR Inten -- 0.2144 9.3869 7.0514 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 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 5 6 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.08 -0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 0.01 0.01 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 1 0.00 -0.01 -0.00 -0.00 0.05 -0.00 -0.00 0.06 -0.00 10 1 0.02 0.01 -0.00 -0.16 -0.10 0.00 -0.04 -0.03 -0.00 11 6 -0.01 -0.08 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 12 6 0.01 0.02 -0.00 -0.02 -0.08 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 -0.03 0.03 -0.00 -0.02 0.02 0.00 -0.00 0.00 -0.00 16 1 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 -0.18 0.00 0.20 0.94 -0.00 0.01 0.04 0.00 20 1 0.12 0.97 -0.00 0.02 0.18 0.00 0.01 0.09 0.00 21 1 0.00 -0.08 -0.00 0.00 -0.07 0.00 0.01 0.97 -0.00 22 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.16 -0.10 -0.00 23 1 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 67 68 69 A' A' A' Frequencies -- 3176.6685 3192.5310 3206.9144 Red. masses -- 1.0870 1.0941 1.0912 Frc consts -- 6.4629 6.5702 6.6119 IR Inten -- 4.6438 6.4111 8.9743 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 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.04 -0.00 5 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 -0.04 0.00 -0.04 -0.02 -0.00 0.00 0.00 0.00 8 6 0.00 0.05 -0.00 0.00 -0.07 0.00 0.00 -0.00 -0.00 9 1 0.01 -0.56 0.00 -0.01 0.82 -0.00 -0.00 0.00 0.00 10 1 0.69 0.42 -0.00 0.48 0.29 -0.00 -0.02 -0.01 -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 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 0.04 0.18 0.00 0.01 0.06 0.00 -0.00 -0.00 0.00 20 1 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 21 1 -0.00 0.07 -0.00 -0.00 -0.02 -0.00 -0.00 0.18 0.00 22 1 0.01 0.01 0.00 0.02 0.01 -0.00 0.84 0.51 0.00 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 176.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 548.612104 6509.425594 7035.399026 X 0.933282 0.359145 0.000000 Y -0.359145 0.933282 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) 0.15788 0.01331 0.01231 Rotational constants (GHZ): 3.28965 0.27725 0.25652 Zero-point vibrational energy 531756.4 (Joules/Mol) 127.09284 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.87 80.64 119.20 143.69 153.91 (Kelvin) 184.09 277.32 309.40 325.94 356.21 459.40 538.72 615.58 647.68 682.91 746.75 802.37 847.66 880.93 940.07 1059.73 1105.78 1169.72 1206.45 1224.66 1254.68 1328.08 1368.48 1395.31 1397.32 1465.49 1475.18 1507.24 1516.94 1637.25 1684.05 1708.96 1725.64 1735.01 1773.98 1843.77 1890.99 1921.98 1936.82 1960.93 1995.41 2097.20 2109.11 2123.45 2123.71 2150.82 2164.17 2224.85 2299.93 2345.91 2378.28 2505.27 4332.90 4349.28 4418.89 4423.42 4511.97 4513.40 4514.11 4541.95 4556.47 4570.52 4593.34 4614.03 Zero-point correction= 0.202535 (Hartree/Particle) Thermal correction to Energy= 0.215429 Thermal correction to Enthalpy= 0.216373 Thermal correction to Gibbs Free Energy= 0.162022 Sum of electronic and zero-point Energies= -576.796377 Sum of electronic and thermal Energies= -576.783483 Sum of electronic and thermal Enthalpies= -576.782539 Sum of electronic and thermal Free Energies= -576.836891 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.184 47.149 114.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.405 Rotational 0.889 2.981 31.597 Vibrational 133.406 41.187 41.392 Vibration 1 0.594 1.983 5.709 Vibration 2 0.596 1.975 4.592 Vibration 3 0.600 1.961 3.822 Vibration 4 0.604 1.949 3.457 Vibration 5 0.606 1.944 3.323 Vibration 6 0.611 1.925 2.977 Vibration 7 0.635 1.850 2.201 Vibration 8 0.645 1.818 2.000 Vibration 9 0.650 1.801 1.906 Vibration 10 0.661 1.767 1.748 Vibration 11 0.705 1.637 1.314 Vibration 12 0.746 1.525 1.062 Vibration 13 0.789 1.410 0.866 Vibration 14 0.809 1.361 0.795 Vibration 15 0.831 1.306 0.725 Vibration 16 0.874 1.208 0.612 Vibration 17 0.913 1.123 0.528 Vibration 18 0.946 1.055 0.469 Vibration 19 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.298693D-74 -74.524774 -171.599635 Total V=0 0.431447D+19 18.634927 42.908505 Vib (Bot) 0.181259D-88 -88.741701 -204.335318 Vib (Bot) 1 0.649418D+01 0.812524 1.870906 Vib (Bot) 2 0.368615D+01 0.566573 1.304582 Vib (Bot) 3 0.248461D+01 0.395259 0.910117 Vib (Bot) 4 0.205497D+01 0.312805 0.720260 Vib (Bot) 5 0.191577D+01 0.282344 0.650122 Vib (Bot) 6 0.159412D+01 0.202521 0.466321 Vib (Bot) 7 0.103731D+01 0.015909 0.036631 Vib (Bot) 8 0.921710D+00 -0.035406 -0.081525 Vib (Bot) 9 0.870718D+00 -0.060122 -0.138437 Vib (Bot) 10 0.789226D+00 -0.102799 -0.236703 Vib (Bot) 11 0.588986D+00 -0.229895 -0.529352 Vib (Bot) 12 0.484751D+00 -0.314481 -0.724120 Vib (Bot) 13 0.407926D+00 -0.389419 -0.896670 Vib (Bot) 14 0.380898D+00 -0.419191 -0.965224 Vib (Bot) 15 0.353972D+00 -0.451031 -1.038536 Vib (Bot) 16 0.311277D+00 -0.506853 -1.167072 Vib (Bot) 17 0.279329D+00 -0.553883 -1.275363 Vib (Bot) 18 0.256269D+00 -0.591304 -1.361527 Vib (Bot) 19 0.240793D+00 -0.618356 -1.423817 Vib (V=0) 0.261818D+05 4.418000 10.172822 Vib (V=0) 1 0.701339D+01 0.845928 1.947822 Vib (V=0) 2 0.421990D+01 0.625303 1.439813 Vib (V=0) 3 0.303442D+01 0.482076 1.110022 Vib (V=0) 4 0.261492D+01 0.417459 0.961234 Vib (V=0) 5 0.247995D+01 0.394442 0.908237 Vib (V=0) 6 0.217069D+01 0.336598 0.775046 Vib (V=0) 7 0.165153D+01 0.217885 0.501700 Vib (V=0) 8 0.154859D+01 0.189938 0.437347 Vib (V=0) 9 0.150407D+01 0.177267 0.408173 Vib (V=0) 10 0.143428D+01 0.156634 0.360662 Vib (V=0) 11 0.127260D+01 0.104691 0.241059 Vib (V=0) 12 0.119641D+01 0.077879 0.179323 Vib (V=0) 13 0.114529D+01 0.058917 0.135661 Vib (V=0) 14 0.112856D+01 0.052523 0.120939 Vib (V=0) 15 0.111261D+01 0.046345 0.106713 Vib (V=0) 16 0.108898D+01 0.037019 0.085238 Vib (V=0) 17 0.107273D+01 0.030492 0.070211 Vib (V=0) 18 0.106185D+01 0.026063 0.060011 Vib (V=0) 19 0.105496D+01 0.023236 0.053503 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.918402D+08 7.963033 18.335560 Rotational 0.179430D+07 6.253894 14.400123 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000282 -0.000000000 -0.000011824 2 8 0.000020490 0.000000000 0.000006053 3 6 0.000053473 -0.000000000 -0.000095988 4 6 -0.000073947 -0.000000000 0.000016328 5 6 0.000006316 0.000000000 0.000093557 6 6 0.000000132 -0.000000000 -0.000117064 7 6 -0.000057000 0.000000000 0.000046817 8 6 0.000012643 0.000000000 0.000069131 9 1 0.000011696 -0.000000000 -0.000014091 10 1 0.000025643 -0.000000000 -0.000021592 11 6 0.000020277 -0.000000000 -0.000037683 12 6 -0.000033138 0.000000000 0.000030244 13 6 0.000049442 0.000000000 -0.000003588 14 6 -0.000024087 -0.000000000 0.000010892 15 1 0.000000226 -0.000000000 -0.000012926 16 1 0.000004610 -0.000002968 0.000000196 17 1 0.000004610 0.000002968 0.000000196 18 8 -0.000027531 -0.000000000 0.000013007 19 1 0.000021861 0.000000000 -0.000007619 20 1 -0.000012444 0.000000000 0.000024059 21 1 -0.000007950 -0.000000000 -0.000001295 22 1 -0.000003881 -0.000000000 -0.000009713 23 1 0.000006656 0.000000000 0.000005362 24 1 0.000001092 -0.000005171 0.000008770 25 1 0.000001092 0.000005171 0.000008770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117064 RMS 0.000028895 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078429 RMS 0.000015922 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 --- 0.00074 0.00262 0.00410 0.00471 0.01307 Eigenvalues --- 0.01537 0.01711 0.01782 0.01937 0.02064 Eigenvalues --- 0.02119 0.02365 0.02493 0.02727 0.02777 Eigenvalues --- 0.02915 0.03134 0.03600 0.05411 0.05547 Eigenvalues --- 0.08605 0.08681 0.10809 0.11117 0.11507 Eigenvalues --- 0.11903 0.11986 0.12642 0.12684 0.12915 Eigenvalues --- 0.12990 0.13098 0.16668 0.17503 0.18172 Eigenvalues --- 0.18314 0.18796 0.19462 0.19963 0.21114 Eigenvalues --- 0.21287 0.21532 0.22388 0.27410 0.29616 Eigenvalues --- 0.32187 0.32475 0.32669 0.32886 0.32963 Eigenvalues --- 0.33639 0.34072 0.34307 0.34795 0.35307 Eigenvalues --- 0.35453 0.35532 0.35688 0.36080 0.36634 Eigenvalues --- 0.36986 0.39639 0.41095 0.44238 0.45558 Eigenvalues --- 0.49448 0.52828 0.57081 0.79064 Angle between quadratic step and forces= 30.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012612 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.65D-10 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68841 -0.00001 0.00000 -0.00001 -0.00001 2.68841 R2 2.05514 -0.00001 0.00000 -0.00003 -0.00003 2.05511 R3 2.06681 -0.00001 0.00000 -0.00002 -0.00002 2.06679 R4 2.06681 -0.00001 0.00000 -0.00002 -0.00002 2.06679 R5 2.56643 -0.00003 0.00000 -0.00006 -0.00006 2.56637 R6 2.63538 -0.00008 0.00000 -0.00024 -0.00024 2.63515 R7 2.65011 0.00005 0.00000 0.00021 0.00021 2.65032 R8 2.62698 0.00001 0.00000 0.00010 0.00010 2.62708 R9 2.04222 0.00001 0.00000 0.00002 0.00002 2.04224 R10 2.64391 -0.00007 0.00000 -0.00027 -0.00027 2.64364 R11 2.04891 -0.00001 0.00000 -0.00002 -0.00002 2.04889 R12 2.66133 0.00001 0.00000 0.00013 0.00013 2.66146 R13 2.74823 0.00001 0.00000 0.00005 0.00005 2.74828 R14 2.60321 -0.00003 0.00000 -0.00012 -0.00012 2.60309 R15 2.04646 -0.00002 0.00000 -0.00008 -0.00008 2.04638 R16 2.04623 -0.00002 0.00000 -0.00004 -0.00004 2.04619 R17 2.53907 0.00003 0.00000 0.00005 0.00005 2.53912 R18 2.05498 -0.00002 0.00000 -0.00007 -0.00007 2.05492 R19 2.79767 0.00001 0.00000 0.00006 0.00006 2.79773 R20 2.04993 -0.00002 0.00000 -0.00007 -0.00007 2.04986 R21 2.86451 -0.00000 0.00000 0.00000 0.00000 2.86452 R22 2.30389 -0.00003 0.00000 -0.00004 -0.00004 2.30384 R23 2.05611 -0.00000 0.00000 -0.00000 -0.00000 2.05611 R24 2.06785 -0.00000 0.00000 -0.00002 -0.00002 2.06783 R25 2.06785 -0.00000 0.00000 -0.00002 -0.00002 2.06783 A1 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 A2 1.94151 -0.00001 0.00000 -0.00006 -0.00006 1.94145 A3 1.94151 -0.00001 0.00000 -0.00006 -0.00006 1.94145 A4 1.90986 0.00001 0.00000 0.00005 0.00005 1.90992 A5 1.90986 0.00001 0.00000 0.00005 0.00005 1.90992 A6 1.91316 0.00000 0.00000 0.00001 0.00001 1.91317 A7 2.06960 -0.00003 0.00000 -0.00008 -0.00008 2.06952 A8 2.17764 -0.00002 0.00000 0.00001 0.00001 2.17765 A9 2.01958 0.00001 0.00000 -0.00006 -0.00006 2.01952 A10 2.08596 0.00001 0.00000 0.00005 0.00005 2.08602 A11 2.08379 -0.00001 0.00000 -0.00004 -0.00004 2.08375 A12 2.11489 -0.00000 0.00000 0.00002 0.00002 2.11491 A13 2.08450 0.00001 0.00000 0.00002 0.00002 2.08452 A14 2.13092 0.00001 0.00000 0.00001 0.00001 2.13093 A15 2.07576 -0.00001 0.00000 -0.00007 -0.00007 2.07569 A16 2.07651 0.00000 0.00000 0.00006 0.00006 2.07657 A17 2.04789 0.00002 0.00000 0.00010 0.00010 2.04800 A18 2.07748 0.00002 0.00000 0.00010 0.00010 2.07758 A19 2.15781 -0.00004 0.00000 -0.00021 -0.00021 2.15761 A20 2.11755 -0.00002 0.00000 -0.00011 -0.00011 2.11745 A21 2.09321 -0.00001 0.00000 -0.00017 -0.00017 2.09304 A22 2.07242 0.00004 0.00000 0.00028 0.00028 2.07270 A23 2.10025 -0.00001 0.00000 -0.00002 -0.00002 2.10024 A24 2.06769 -0.00000 0.00000 -0.00011 -0.00011 2.06758 A25 2.11525 0.00001 0.00000 0.00013 0.00013 2.11537 A26 2.24081 -0.00001 0.00000 -0.00002 -0.00002 2.24080 A27 2.02217 0.00002 0.00000 0.00013 0.00013 2.02230 A28 2.02020 -0.00001 0.00000 -0.00011 -0.00011 2.02009 A29 2.11431 -0.00001 0.00000 -0.00006 -0.00006 2.11426 A30 2.12439 0.00001 0.00000 0.00012 0.00012 2.12451 A31 2.04448 -0.00001 0.00000 -0.00006 -0.00006 2.04442 A32 2.02773 0.00000 0.00000 0.00001 0.00001 2.02773 A33 2.14071 -0.00001 0.00000 -0.00001 -0.00001 2.14070 A34 2.11475 0.00000 0.00000 0.00000 0.00000 2.11475 A35 1.91929 -0.00002 0.00000 -0.00018 -0.00018 1.91911 A36 1.92415 0.00001 0.00000 0.00006 0.00006 1.92421 A37 1.92415 0.00001 0.00000 0.00006 0.00006 1.92421 A38 1.91411 0.00000 0.00000 0.00001 0.00001 1.91412 A39 1.91411 0.00000 0.00000 0.00001 0.00001 1.91412 A40 1.86738 0.00000 0.00000 0.00006 0.00006 1.86744 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06914 0.00000 0.00000 0.00003 0.00003 -1.06910 D3 1.06914 -0.00000 0.00000 -0.00003 -0.00003 1.06910 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.02894 -0.00000 0.00000 -0.00007 -0.00007 -1.02901 D44 1.02894 0.00000 0.00000 0.00007 0.00007 1.02901 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 2.11265 -0.00000 0.00000 -0.00007 -0.00007 2.11258 D47 -2.11265 0.00000 0.00000 0.00007 0.00007 -2.11258 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-5.677320D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4226 -DE/DX = 0.0 ! ! R2 R(1,23) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3581 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3946 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.4024 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3901 -DE/DX = 0.0 ! ! R9 R(4,22) 1.0807 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3991 -DE/DX = -0.0001 ! ! R11 R(5,21) 1.0842 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4083 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4543 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3776 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3436 -DE/DX = 0.0 ! ! R18 R(11,20) 1.0875 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4805 -DE/DX = 0.0 ! ! R20 R(12,19) 1.0848 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5158 -DE/DX = 0.0 ! ! R22 R(13,18) 1.2192 -DE/DX = 0.0 ! ! R23 R(14,15) 1.088 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0943 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,23) 105.8041 -DE/DX = 0.0 ! ! A2 A(2,1,24) 111.2401 -DE/DX = 0.0 ! ! A3 A(2,1,25) 111.2401 -DE/DX = 0.0 ! ! A4 A(23,1,24) 109.4271 -DE/DX = 0.0 ! ! A5 A(23,1,25) 109.4271 -DE/DX = 0.0 ! ! A6 A(24,1,25) 109.6161 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5793 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.7697 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.7133 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.5169 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.3925 -DE/DX = 0.0 ! ! A12 A(3,4,22) 121.1742 -DE/DX = 0.0 ! ! A13 A(5,4,22) 119.4333 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.0925 -DE/DX = 0.0 ! ! A15 A(4,5,21) 118.9321 -DE/DX = 0.0 ! ! A16 A(6,5,21) 118.9754 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.3356 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.0307 -DE/DX = 0.0 ! ! A19 A(7,6,11) 123.6337 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.3268 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.9321 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7411 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.3356 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.4696 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1948 -DE/DX = 0.0 ! ! A26 A(6,11,12) 128.3892 -DE/DX = 0.0 ! ! A27 A(6,11,20) 115.8617 -DE/DX = 0.0 ! ! A28 A(12,11,20) 115.7491 -DE/DX = 0.0 ! ! A29 A(11,12,13) 121.1412 -DE/DX = 0.0 ! ! A30 A(11,12,19) 121.7186 -DE/DX = 0.0 ! ! A31 A(13,12,19) 117.1403 -DE/DX = 0.0 ! ! A32 A(12,13,14) 116.1802 -DE/DX = 0.0 ! ! A33 A(12,13,18) 122.6537 -DE/DX = 0.0 ! ! A34 A(14,13,18) 121.1661 -DE/DX = 0.0 ! ! A35 A(13,14,15) 109.9671 -DE/DX = 0.0 ! ! A36 A(13,14,16) 110.2459 -DE/DX = 0.0 ! ! A37 A(13,14,17) 110.2459 -DE/DX = 0.0 ! ! A38 A(15,14,16) 109.6703 -DE/DX = 0.0 ! ! A39 A(15,14,17) 109.6703 -DE/DX = 0.0 ! ! A40 A(16,14,17) 106.9928 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(24,1,2,3) -61.257 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 61.257 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,22) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,22) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,21) 180.0 -DE/DX = 0.0 ! ! D16 D(22,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(22,4,5,21) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(21,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(21,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 180.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,20) 0.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,20) 180.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 180.0 -DE/DX = 0.0 ! ! D35 D(6,11,12,19) 0.0 -DE/DX = 0.0 ! ! D36 D(20,11,12,13) 0.0 -DE/DX = 0.0 ! ! D37 D(20,11,12,19) 180.0 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) 0.0 -DE/DX = 0.0 ! ! D40 D(19,12,13,14) 0.0 -DE/DX = 0.0 ! ! D41 D(19,12,13,18) 180.0 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.954 -DE/DX = 0.0 ! ! D44 D(12,13,14,17) 58.954 -DE/DX = 0.0 ! ! D45 D(18,13,14,15) 0.0 -DE/DX = 0.0 ! ! D46 D(18,13,14,16) 121.046 -DE/DX = 0.0 ! ! D47 D(18,13,14,17) -121.046 -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 0.168453D+01 0.428166D+01 0.142821D+02 x -0.155779D+01 -0.395952D+01 -0.132075D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.641037D+00 -0.162935D+01 -0.543494D+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 0.161687D+03 0.239596D+02 0.266586D+02 aniso 0.167832D+03 0.248701D+02 0.276717D+02 xx 0.199076D+03 0.295000D+02 0.328232D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.825729D+02 0.122360D+02 0.136144D+02 zx 0.684845D+02 0.101484D+02 0.112916D+02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.203413D+03 0.301427D+02 0.335382D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.07548974 0.00000002 -0.31905646 8 -2.56663780 0.00000002 -1.32986760 6 -2.85689499 0.00000002 -3.87983509 6 -0.87592211 0.00000002 -5.61793424 6 -1.41631898 0.00000002 -8.18872923 6 -3.89726884 0.00000002 -9.10259433 6 -5.86119354 0.00000002 -7.30658075 6 -5.35929836 0.00000002 -4.75221632 1 -6.87249135 0.00000002 -3.37478896 1 -7.81158786 0.00000002 -7.92621486 6 -4.31815115 0.00000002 -11.81840661 6 -6.52629770 0.00000002 -13.07178229 6 -6.60252439 0.00000002 -15.86841453 6 -9.20664746 0.00000002 -17.06171578 1 -9.03989536 0.00000002 -19.11105505 1 -10.27399397 -1.66217920 -16.45020909 1 -10.27399397 1.66217924 -16.45020909 8 -4.69736166 0.00000002 -17.16388950 1 -8.32435571 0.00000002 -12.08731064 1 -2.62806681 0.00000002 -12.98741153 1 0.13462079 0.00000002 -9.52761419 1 1.07110669 0.00000002 -5.00171401 1 -0.30034304 0.00000002 1.72374353 1 0.96663352 -1.68904855 -0.89593502 1 0.96663352 1.68904859 -0.89593502 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.168453D+01 0.428166D+01 0.142821D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.168453D+01 0.428166D+01 0.142821D+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 0.161687D+03 0.239596D+02 0.266586D+02 aniso 0.167832D+03 0.248701D+02 0.276717D+02 xx 0.154584D+03 0.229069D+02 0.254874D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.825729D+02 0.122360D+02 0.136144D+02 zx 0.501758D+02 0.743528D+01 0.827287D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.247905D+03 0.367357D+02 0.408740D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C11H12O2\ESSELMAN\15-Ma y-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C11H12O2 aldol condensation product\\0,1\C,0.1409329051 ,-0.0000000093,0.10119182\O,0.1339329978,-0.0000000049,1.5238208419\C, 1.3233439033,-0.0000000003,2.1793610098\C,2.5728241705,0.0000000004,1. 5599540712\C,3.7220555032,0.0000000053,2.3420976361\C,3.6696673911,0.0 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In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 1 hours 26 minutes 47.1 seconds. Elapsed time: 0 days 0 hours 5 minutes 27.8 seconds. File lengths (MBytes): RWF= 349 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 18:00:23 2026.