Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672870/Gau-21029.inp" -scrdir="/scratch/webmo-13362/672870/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21030. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- C13H8O UW-Bootcamp 9-fluorenone ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 C 4 B4 3 A3 1 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 H 10 B10 9 A9 8 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 6 A12 5 D11 0 C 4 B14 3 A13 1 D12 0 C 15 B15 4 A14 3 D13 0 C 16 B16 15 A15 4 D14 0 C 3 B17 1 A16 2 D15 0 H 18 B18 3 A17 1 D16 0 H 17 B19 18 A18 3 D17 0 H 16 B20 17 A19 18 D18 0 H 15 B21 16 A20 17 D19 0 Variables: B1 1.20772 B2 1.35512 B3 1.3391 B4 1.33779 B5 1.3391 B6 1.33835 B7 1.34476 B8 1.34637 B9 1.34516 B10 1.10301 B11 1.10389 B12 1.10387 B13 1.10353 B14 1.33878 B15 1.34516 B16 1.34637 B17 1.33835 B18 1.10353 B19 1.10387 B20 1.10389 B21 1.10301 A1 128.105 A2 110.84048 A3 107.26451 A4 107.26451 A5 122.70136 A6 116.85171 A7 121.01931 A8 121.25883 A9 120.84731 A10 119.4369 A11 119.40144 A12 122.01129 A13 120.28059 A14 117.8882 A15 121.25883 A16 126.45816 A17 122.01129 A18 119.40144 A19 119.4369 A20 120.84731 D1 180. D2 0. D3 0. D4 -180. D5 0. D6 0. D7 0. D8 180. D9 -180. D10 -180. D11 180. D12 -180. D13 0. D14 0. D15 0. D16 0. D17 180. D18 180. D19 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2077 estimate D2E/DX2 ! ! R2 R(1,3) 1.3551 estimate D2E/DX2 ! ! R3 R(1,6) 1.3551 estimate D2E/DX2 ! ! R4 R(3,4) 1.3391 estimate D2E/DX2 ! ! R5 R(3,18) 1.3383 estimate D2E/DX2 ! ! R6 R(4,5) 1.3378 estimate D2E/DX2 ! ! R7 R(4,15) 1.3388 estimate D2E/DX2 ! ! R8 R(5,6) 1.3391 estimate D2E/DX2 ! ! R9 R(5,10) 1.3388 estimate D2E/DX2 ! ! R10 R(6,7) 1.3383 estimate D2E/DX2 ! ! R11 R(7,8) 1.3448 estimate D2E/DX2 ! ! R12 R(7,14) 1.1035 estimate D2E/DX2 ! ! R13 R(8,9) 1.3464 estimate D2E/DX2 ! ! R14 R(8,13) 1.1039 estimate D2E/DX2 ! ! R15 R(9,10) 1.3452 estimate D2E/DX2 ! ! R16 R(9,12) 1.1039 estimate D2E/DX2 ! ! R17 R(10,11) 1.103 estimate D2E/DX2 ! ! R18 R(15,16) 1.3452 estimate D2E/DX2 ! ! R19 R(15,22) 1.103 estimate D2E/DX2 ! ! R20 R(16,17) 1.3464 estimate D2E/DX2 ! ! R21 R(16,21) 1.1039 estimate D2E/DX2 ! ! R22 R(17,18) 1.3448 estimate D2E/DX2 ! ! R23 R(17,20) 1.1039 estimate D2E/DX2 ! ! R24 R(18,19) 1.1035 estimate D2E/DX2 ! ! A1 A(2,1,3) 128.105 estimate D2E/DX2 ! ! A2 A(2,1,6) 128.105 estimate D2E/DX2 ! ! A3 A(3,1,6) 103.79 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.8405 estimate D2E/DX2 ! ! A5 A(1,3,18) 126.4582 estimate D2E/DX2 ! ! A6 A(4,3,18) 122.7014 estimate D2E/DX2 ! ! A7 A(3,4,5) 107.2645 estimate D2E/DX2 ! ! A8 A(3,4,15) 120.2806 estimate D2E/DX2 ! ! A9 A(5,4,15) 132.4549 estimate D2E/DX2 ! ! A10 A(4,5,6) 107.2645 estimate D2E/DX2 ! ! A11 A(4,5,10) 132.4549 estimate D2E/DX2 ! ! A12 A(6,5,10) 120.2806 estimate D2E/DX2 ! ! A13 A(1,6,5) 110.8405 estimate D2E/DX2 ! ! A14 A(1,6,7) 126.4582 estimate D2E/DX2 ! ! A15 A(5,6,7) 122.7014 estimate D2E/DX2 ! ! A16 A(6,7,8) 116.8517 estimate D2E/DX2 ! ! A17 A(6,7,14) 122.0113 estimate D2E/DX2 ! ! A18 A(8,7,14) 121.137 estimate D2E/DX2 ! ! A19 A(7,8,9) 121.0193 estimate D2E/DX2 ! ! A20 A(7,8,13) 119.4014 estimate D2E/DX2 ! ! A21 A(9,8,13) 119.5793 estimate D2E/DX2 ! ! A22 A(8,9,10) 121.2588 estimate D2E/DX2 ! ! A23 A(8,9,12) 119.4369 estimate D2E/DX2 ! ! A24 A(10,9,12) 119.3043 estimate D2E/DX2 ! ! A25 A(5,10,9) 117.8882 estimate D2E/DX2 ! ! A26 A(5,10,11) 121.2645 estimate D2E/DX2 ! ! A27 A(9,10,11) 120.8473 estimate D2E/DX2 ! ! A28 A(4,15,16) 117.8882 estimate D2E/DX2 ! ! A29 A(4,15,22) 121.2645 estimate D2E/DX2 ! ! A30 A(16,15,22) 120.8473 estimate D2E/DX2 ! ! A31 A(15,16,17) 121.2588 estimate D2E/DX2 ! ! A32 A(15,16,21) 119.3043 estimate D2E/DX2 ! ! A33 A(17,16,21) 119.4369 estimate D2E/DX2 ! ! A34 A(16,17,18) 121.0193 estimate D2E/DX2 ! ! A35 A(16,17,20) 119.5793 estimate D2E/DX2 ! ! A36 A(18,17,20) 119.4014 estimate D2E/DX2 ! ! A37 A(3,18,17) 116.8517 estimate D2E/DX2 ! ! A38 A(3,18,19) 122.0113 estimate D2E/DX2 ! ! A39 A(17,18,19) 121.137 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,18) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,3,18) -180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -180.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,4,15) -180.0 estimate D2E/DX2 ! ! D11 D(18,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(18,3,4,15) 0.0 estimate D2E/DX2 ! ! D13 D(1,3,18,17) 180.0 estimate D2E/DX2 ! ! D14 D(1,3,18,19) 0.0 estimate D2E/DX2 ! ! D15 D(4,3,18,17) 0.0 estimate D2E/DX2 ! ! D16 D(4,3,18,19) -180.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,10) -180.0 estimate D2E/DX2 ! ! D19 D(15,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(15,4,5,10) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,15,16) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,15,22) -180.0 estimate D2E/DX2 ! ! D23 D(5,4,15,16) 180.0 estimate D2E/DX2 ! ! D24 D(5,4,15,22) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -180.0 estimate D2E/DX2 ! ! D27 D(10,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(10,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,10,9) 180.0 estimate D2E/DX2 ! ! D30 D(4,5,10,11) 0.0 estimate D2E/DX2 ! ! D31 D(6,5,10,9) 0.0 estimate D2E/DX2 ! ! D32 D(6,5,10,11) 180.0 estimate D2E/DX2 ! ! D33 D(1,6,7,8) -180.0 estimate D2E/DX2 ! ! D34 D(1,6,7,14) 0.0 estimate D2E/DX2 ! ! D35 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D36 D(5,6,7,14) 180.0 estimate D2E/DX2 ! ! D37 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D38 D(6,7,8,13) 180.0 estimate D2E/DX2 ! ! D39 D(14,7,8,9) 180.0 estimate D2E/DX2 ! ! D40 D(14,7,8,13) 0.0 estimate D2E/DX2 ! ! D41 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D42 D(7,8,9,12) 180.0 estimate D2E/DX2 ! ! D43 D(13,8,9,10) 180.0 estimate D2E/DX2 ! ! D44 D(13,8,9,12) 0.0 estimate D2E/DX2 ! ! D45 D(8,9,10,5) 0.0 estimate D2E/DX2 ! ! D46 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D47 D(12,9,10,5) 180.0 estimate D2E/DX2 ! ! D48 D(12,9,10,11) 0.0 estimate D2E/DX2 ! ! D49 D(4,15,16,17) 0.0 estimate D2E/DX2 ! ! D50 D(4,15,16,21) 180.0 estimate D2E/DX2 ! ! D51 D(22,15,16,17) 180.0 estimate D2E/DX2 ! ! D52 D(22,15,16,21) 0.0 estimate D2E/DX2 ! ! D53 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D54 D(15,16,17,20) 180.0 estimate D2E/DX2 ! ! D55 D(21,16,17,18) 180.0 estimate D2E/DX2 ! ! D56 D(21,16,17,20) 0.0 estimate D2E/DX2 ! ! D57 D(16,17,18,3) 0.0 estimate D2E/DX2 ! ! D58 D(16,17,18,19) 180.0 estimate D2E/DX2 ! ! D59 D(20,17,18,3) 180.0 estimate D2E/DX2 ! ! D60 D(20,17,18,19) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 132 maximum allowed number of steps= 132. 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 1.207719 3 6 0 1.066319 0.000000 -0.836251 4 6 0 0.668897 -0.000000 -2.115017 5 6 0 -0.668897 -0.000000 -2.115017 6 6 0 -1.066319 -0.000000 -0.836251 7 6 0 -2.356387 -0.000000 -0.480015 8 6 0 -3.261232 -0.000000 -1.474825 9 6 0 -2.874514 -0.000000 -2.764466 10 6 0 -1.572589 -0.000000 -3.102784 11 1 0 -1.263368 -0.000000 -4.161567 12 1 0 -3.639550 -0.000000 -3.560263 13 1 0 -4.337295 -0.000000 -1.228629 14 1 0 -2.671181 -0.000000 0.577662 15 6 0 1.572589 -0.000000 -3.102784 16 6 0 2.874514 -0.000000 -2.764466 17 6 0 3.261232 -0.000000 -1.474825 18 6 0 2.356387 0.000000 -0.480015 19 1 0 2.671181 0.000000 0.577662 20 1 0 4.337295 -0.000000 -1.228629 21 1 0 3.639550 -0.000000 -3.560263 22 1 0 1.263368 -0.000000 -4.161567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.207719 0.000000 3 C 1.355121 2.305396 0.000000 4 C 2.218269 3.389395 1.339099 0.000000 5 C 2.218269 3.389395 2.155508 1.337794 0.000000 6 C 1.355121 2.305396 2.132639 2.155508 1.339099 7 C 2.404782 2.898449 3.441195 3.438834 2.349650 8 C 3.579210 4.222757 4.374412 3.981929 2.670214 9 C 3.988120 4.903171 4.387275 3.602436 2.299246 10 C 3.478549 4.588406 3.478650 2.449478 1.338784 11 H 4.349108 5.515916 4.060193 2.814608 2.131142 12 H 5.091345 5.998331 5.437411 4.544387 3.303561 13 H 4.507954 4.974728 5.417841 5.084057 3.773967 14 H 2.732929 2.744482 3.996006 4.290296 3.355542 15 C 3.478549 4.588406 2.322386 1.338784 2.449478 16 C 3.988120 4.903171 2.643403 2.299246 3.602436 17 C 3.579210 4.222757 2.285917 2.670214 3.981929 18 C 2.404782 2.898449 1.338350 2.349650 3.438834 19 H 2.732929 2.744482 2.138862 3.355542 4.290296 20 H 4.507954 4.974728 3.294425 3.773967 5.084057 21 H 5.091345 5.998331 3.747233 3.303561 4.544387 22 H 4.349108 5.515916 3.331149 2.131142 2.814608 6 7 8 9 10 6 C 0.000000 7 C 1.338350 0.000000 8 C 2.285917 1.344764 0.000000 9 C 2.643403 2.342471 1.346374 0.000000 10 C 2.322386 2.737381 2.345584 1.345164 0.000000 11 H 3.331149 3.840380 3.348141 2.132530 1.103014 12 H 3.747233 3.336830 2.119475 1.103890 2.116982 13 H 3.294425 2.117644 1.103868 2.120972 3.340068 14 H 2.138862 1.103529 2.135618 3.348308 3.840910 15 C 3.478650 4.723957 5.100595 4.459953 3.145178 16 C 4.387275 5.707981 6.269813 5.749028 4.459953 17 C 4.374412 5.705024 6.522464 6.269813 5.100595 18 C 3.441195 4.712775 5.705024 5.707981 4.723957 19 H 3.996006 5.137619 6.277438 6.474917 5.617408 20 H 5.417841 6.735414 7.602514 7.373532 6.199934 21 H 5.437411 6.740860 7.209011 6.562493 5.232177 22 H 4.060193 5.162989 5.262184 4.367374 3.027156 11 12 13 14 15 11 H 0.000000 12 H 2.451083 0.000000 13 H 4.248665 2.433796 0.000000 14 H 4.943909 4.249725 2.457361 0.000000 15 C 3.027156 5.232177 6.199934 5.617408 0.000000 16 C 4.367374 6.562493 7.373532 6.474917 1.345164 17 C 5.262184 7.209011 7.602514 6.277438 2.345584 18 C 5.162989 6.740860 6.735414 5.137619 2.737381 19 H 6.159624 7.546373 7.237501 5.342362 3.840910 20 H 6.322147 8.310630 8.674589 7.237501 3.340068 21 H 4.939653 7.279100 8.310630 7.546373 2.116982 22 H 2.526735 4.939653 6.322147 6.159624 1.103014 16 17 18 19 20 16 C 0.000000 17 C 1.346374 0.000000 18 C 2.342471 1.344764 0.000000 19 H 3.348308 2.135618 1.103529 0.000000 20 H 2.120972 1.103868 2.117644 2.457361 0.000000 21 H 1.103890 2.119475 3.336830 4.249725 2.433796 22 H 2.132530 3.348141 3.840380 4.943909 4.248665 21 22 21 H 0.000000 22 H 2.451083 0.000000 Stoichiometry C13H8O Framework group C2V[C2(CO),SGV(C12H8)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 1.450682 2 8 0 0.000000 -0.000000 2.658401 3 6 0 0.000000 1.066319 0.614431 4 6 0 -0.000000 0.668897 -0.664334 5 6 0 -0.000000 -0.668897 -0.664334 6 6 0 -0.000000 -1.066319 0.614431 7 6 0 0.000000 -2.356387 0.970667 8 6 0 0.000000 -3.261232 -0.024143 9 6 0 0.000000 -2.874514 -1.313784 10 6 0 -0.000000 -1.572589 -1.652101 11 1 0 -0.000000 -1.263368 -2.710885 12 1 0 0.000000 -3.639550 -2.109580 13 1 0 0.000000 -4.337295 0.222054 14 1 0 0.000000 -2.671181 2.028345 15 6 0 0.000000 1.572589 -1.652101 16 6 0 0.000000 2.874514 -1.313784 17 6 0 0.000000 3.261232 -0.024143 18 6 0 0.000000 2.356387 0.970667 19 1 0 0.000000 2.671181 2.028345 20 1 0 0.000000 4.337295 0.222054 21 1 0 0.000000 3.639550 -2.109580 22 1 0 0.000000 1.263368 -2.710885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5816147 0.6594001 0.4653771 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A1 symmetry. There are 56 symmetry adapted cartesian basis functions of A2 symmetry. There are 64 symmetry adapted cartesian basis functions of B1 symmetry. There are 158 symmetry adapted cartesian basis functions of B2 symmetry. There are 160 symmetry adapted basis functions of A1 symmetry. There are 56 symmetry adapted basis functions of A2 symmetry. There are 64 symmetry adapted basis functions of B1 symmetry. There are 146 symmetry adapted basis functions of B2 symmetry. 426 basis functions, 652 primitive gaussians, 454 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.8448290652 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 426 RedAO= T EigKep= 1.55D-06 NBF= 160 56 64 146 NBsUse= 420 1.00D-06 EigRej= 9.69D-07 NBFU= 158 56 64 142 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 (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (B2) (A2) Virtual (B1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B1) (A1) (A2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. 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) = -575.513485178 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.9996 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B2) (A2) Virtual (B1) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.10865 -10.22915 -10.18428 -10.18427 -10.18092 Alpha occ. eigenvalues -- -10.18089 -10.17954 -10.17952 -10.17621 -10.17621 Alpha occ. eigenvalues -- -10.17353 -10.17268 -10.15621 -10.15618 -1.05180 Alpha occ. eigenvalues -- -0.95408 -0.89350 -0.84899 -0.79981 -0.77772 Alpha occ. eigenvalues -- -0.74553 -0.70130 -0.66311 -0.61900 -0.59867 Alpha occ. eigenvalues -- -0.58824 -0.52948 -0.52459 -0.51123 -0.47281 Alpha occ. eigenvalues -- -0.46821 -0.45900 -0.45040 -0.44791 -0.44376 Alpha occ. eigenvalues -- -0.43131 -0.39360 -0.38722 -0.38064 -0.37631 Alpha occ. eigenvalues -- -0.35950 -0.35790 -0.32150 -0.28208 -0.27846 Alpha occ. eigenvalues -- -0.25909 -0.23945 Alpha virt. eigenvalues -- -0.10158 -0.04906 -0.00526 -0.00410 0.00504 Alpha virt. eigenvalues -- 0.01587 0.02527 0.02762 0.02931 0.03996 Alpha virt. eigenvalues -- 0.04101 0.05566 0.05573 0.05804 0.06002 Alpha virt. eigenvalues -- 0.07001 0.07194 0.08702 0.08942 0.09819 Alpha virt. eigenvalues -- 0.09882 0.10097 0.12019 0.12705 0.12986 Alpha virt. eigenvalues -- 0.13345 0.14193 0.14297 0.14831 0.14922 Alpha virt. eigenvalues -- 0.15749 0.15883 0.16684 0.17326 0.17344 Alpha virt. eigenvalues -- 0.17634 0.18062 0.18514 0.18977 0.19134 Alpha virt. eigenvalues -- 0.19309 0.20405 0.20492 0.21118 0.21630 Alpha virt. eigenvalues -- 0.21966 0.22145 0.22176 0.22769 0.24723 Alpha virt. eigenvalues -- 0.24833 0.25147 0.25151 0.26062 0.26656 Alpha virt. eigenvalues -- 0.27568 0.29339 0.29416 0.29780 0.30825 Alpha virt. eigenvalues -- 0.30998 0.31632 0.31762 0.32256 0.32692 Alpha virt. eigenvalues -- 0.33485 0.33672 0.34186 0.34554 0.36225 Alpha virt. eigenvalues -- 0.36770 0.37547 0.39234 0.41270 0.45616 Alpha virt. eigenvalues -- 0.46054 0.46061 0.48318 0.49057 0.50128 Alpha virt. eigenvalues -- 0.50242 0.50812 0.51404 0.52329 0.52669 Alpha virt. eigenvalues -- 0.53057 0.53133 0.53211 0.54039 0.54783 Alpha virt. eigenvalues -- 0.54785 0.55140 0.55980 0.56339 0.56812 Alpha virt. eigenvalues -- 0.58031 0.59645 0.60050 0.60062 0.61895 Alpha virt. eigenvalues -- 0.62550 0.62978 0.63060 0.64007 0.65052 Alpha virt. eigenvalues -- 0.65260 0.65979 0.66911 0.67185 0.67356 Alpha virt. eigenvalues -- 0.68754 0.70609 0.71301 0.71667 0.72648 Alpha virt. eigenvalues -- 0.74562 0.75472 0.75757 0.75983 0.77811 Alpha virt. eigenvalues -- 0.77814 0.78381 0.78838 0.78855 0.79393 Alpha virt. eigenvalues -- 0.81154 0.81590 0.81883 0.83800 0.85316 Alpha virt. eigenvalues -- 0.85820 0.85933 0.86482 0.86939 0.87369 Alpha virt. eigenvalues -- 0.89791 0.90094 0.91268 0.91290 0.92771 Alpha virt. eigenvalues -- 0.93798 0.94506 0.98834 0.99603 1.00746 Alpha virt. eigenvalues -- 1.03714 1.05164 1.07629 1.08216 1.08511 Alpha virt. eigenvalues -- 1.10219 1.10914 1.12390 1.13064 1.15417 Alpha virt. eigenvalues -- 1.16086 1.18766 1.18790 1.19015 1.20775 Alpha virt. eigenvalues -- 1.21247 1.21570 1.21594 1.24288 1.25447 Alpha virt. eigenvalues -- 1.25725 1.26640 1.32595 1.32769 1.33127 Alpha virt. eigenvalues -- 1.33371 1.34335 1.34720 1.35975 1.36225 Alpha virt. eigenvalues -- 1.37269 1.39657 1.39707 1.41294 1.42112 Alpha virt. eigenvalues -- 1.42780 1.44220 1.44232 1.46217 1.47436 Alpha virt. eigenvalues -- 1.48797 1.49334 1.49966 1.53192 1.56555 Alpha virt. eigenvalues -- 1.58728 1.60216 1.63410 1.64735 1.65573 Alpha virt. eigenvalues -- 1.66143 1.68616 1.68678 1.69835 1.71787 Alpha virt. eigenvalues -- 1.76284 1.78793 1.80248 1.80676 1.82677 Alpha virt. eigenvalues -- 1.85692 1.89200 1.92885 1.93292 1.94674 Alpha virt. eigenvalues -- 1.95499 1.99035 2.01613 2.01869 2.05837 Alpha virt. eigenvalues -- 2.12023 2.16399 2.20194 2.20667 2.22405 Alpha virt. eigenvalues -- 2.23970 2.27316 2.29173 2.34223 2.35392 Alpha virt. eigenvalues -- 2.36478 2.47507 2.56927 2.58216 2.62252 Alpha virt. eigenvalues -- 2.65814 2.65959 2.66092 2.68172 2.69093 Alpha virt. eigenvalues -- 2.70306 2.71831 2.72663 2.72962 2.75562 Alpha virt. eigenvalues -- 2.75653 2.79000 2.79630 2.80320 2.81106 Alpha virt. eigenvalues -- 2.82058 2.83287 2.83768 2.84263 2.85659 Alpha virt. eigenvalues -- 2.88964 2.90643 2.97120 2.97589 2.99853 Alpha virt. eigenvalues -- 3.00060 3.00425 3.08248 3.11985 3.14022 Alpha virt. eigenvalues -- 3.14662 3.16866 3.18477 3.19082 3.19132 Alpha virt. eigenvalues -- 3.19574 3.20702 3.21071 3.21701 3.22115 Alpha virt. eigenvalues -- 3.23504 3.23754 3.25386 3.25549 3.25703 Alpha virt. eigenvalues -- 3.29784 3.33209 3.33518 3.35698 3.38521 Alpha virt. eigenvalues -- 3.39242 3.40547 3.41488 3.42127 3.46614 Alpha virt. eigenvalues -- 3.47564 3.49371 3.50072 3.50135 3.52333 Alpha virt. eigenvalues -- 3.53770 3.54861 3.56489 3.58238 3.59656 Alpha virt. eigenvalues -- 3.61967 3.62884 3.62955 3.63833 3.65129 Alpha virt. eigenvalues -- 3.65288 3.67298 3.67870 3.68859 3.68970 Alpha virt. eigenvalues -- 3.70211 3.71031 3.72568 3.73081 3.76734 Alpha virt. eigenvalues -- 3.78999 3.79992 3.80661 3.81645 3.85169 Alpha virt. eigenvalues -- 3.85734 3.87391 3.88780 3.89299 3.90400 Alpha virt. eigenvalues -- 3.92467 3.92905 3.94979 3.96510 3.96903 Alpha virt. eigenvalues -- 3.97718 3.99910 4.02701 4.04029 4.07737 Alpha virt. eigenvalues -- 4.07885 4.10195 4.14550 4.18287 4.21480 Alpha virt. eigenvalues -- 4.29755 4.39693 4.39983 4.49143 4.53734 Alpha virt. eigenvalues -- 4.63398 4.68247 4.72587 4.75990 4.90053 Alpha virt. eigenvalues -- 4.90307 4.95991 5.10233 5.28523 5.41308 Alpha virt. eigenvalues -- 5.49982 5.51331 5.73269 6.25862 6.84185 Alpha virt. eigenvalues -- 6.90890 7.12015 7.29108 7.36412 23.55032 Alpha virt. eigenvalues -- 23.85421 24.12370 24.15623 24.17835 24.20190 Alpha virt. eigenvalues -- 24.26725 24.29975 24.31047 24.35380 24.46976 Alpha virt. eigenvalues -- 24.59310 24.59979 50.16628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.706459 0.227787 0.233092 0.225629 0.225629 0.233092 2 O 0.227787 8.476113 0.031349 -0.157049 -0.157049 0.031349 3 C 0.233092 0.031349 6.701288 -1.096536 -1.258883 0.924402 4 C 0.225629 -0.157049 -1.096536 7.248218 1.353448 -1.258883 5 C 0.225629 -0.157049 -1.258883 1.353448 7.248218 -1.096536 6 C 0.233092 0.031349 0.924402 -1.258883 -1.096536 6.701288 7 C -0.355546 0.038884 -0.093687 0.018627 0.269066 0.150520 8 C -0.135096 -0.002907 -0.084352 0.012906 0.105856 -0.265659 9 C 0.023866 -0.006909 -0.104589 -0.158021 -0.468050 0.267656 10 C -0.145431 -0.000932 -0.248362 -0.175659 0.191109 0.252460 11 H 0.000622 0.000010 -0.006216 -0.025252 -0.050117 0.006953 12 H -0.001057 0.000002 -0.001365 0.007807 0.014645 0.000578 13 H 0.001569 0.000246 0.002962 -0.004140 -0.013529 0.017920 14 H -0.025513 0.010102 -0.012123 0.016976 0.041425 -0.026604 15 C -0.145431 -0.000932 0.252460 0.191109 -0.175659 -0.248362 16 C 0.023866 -0.006909 0.267656 -0.468050 -0.158021 -0.104589 17 C -0.135096 -0.002907 -0.265659 0.105856 0.012906 -0.084352 18 C -0.355546 0.038884 0.150520 0.269066 0.018627 -0.093687 19 H -0.025513 0.010102 -0.026604 0.041425 0.016976 -0.012123 20 H 0.001569 0.000246 0.017920 -0.013529 -0.004140 0.002962 21 H -0.001057 0.000002 0.000578 0.014645 0.007807 -0.001365 22 H 0.000622 0.000010 0.006953 -0.050117 -0.025252 -0.006216 7 8 9 10 11 12 1 C -0.355546 -0.135096 0.023866 -0.145431 0.000622 -0.001057 2 O 0.038884 -0.002907 -0.006909 -0.000932 0.000010 0.000002 3 C -0.093687 -0.084352 -0.104589 -0.248362 -0.006216 -0.001365 4 C 0.018627 0.012906 -0.158021 -0.175659 -0.025252 0.007807 5 C 0.269066 0.105856 -0.468050 0.191109 -0.050117 0.014645 6 C 0.150520 -0.265659 0.267656 0.252460 0.006953 0.000578 7 C 5.149299 0.593306 -0.118768 0.010206 0.002147 0.007010 8 C 0.593306 5.268708 0.505158 -0.080125 0.016257 -0.066665 9 C -0.118768 0.505158 5.446901 0.765319 -0.027551 0.414217 10 C 0.010206 -0.080125 0.765319 5.518337 0.407542 -0.039350 11 H 0.002147 0.016257 -0.027551 0.407542 0.590739 -0.008544 12 H 0.007010 -0.066665 0.414217 -0.039350 -0.008544 0.595486 13 H -0.050843 0.436143 -0.062733 0.010665 -0.000398 -0.008776 14 H 0.409137 -0.079211 0.010991 0.000884 0.000109 -0.000362 15 C 0.110979 0.025053 -0.206290 -0.176738 0.006228 0.001540 16 C -0.002325 -0.000615 -0.062272 -0.206290 0.000116 0.000386 17 C -0.015073 -0.003592 -0.000615 0.025053 0.000637 -0.000085 18 C 0.017832 -0.015073 -0.002325 0.110979 0.001168 -0.000239 19 H 0.000571 -0.000050 0.000494 0.002769 -0.000001 0.000000 20 H 0.000271 0.000031 -0.000158 -0.001586 -0.000001 0.000000 21 H -0.000239 -0.000085 0.000386 0.001540 0.000026 0.000000 22 H 0.001168 0.000637 0.000116 0.006228 0.002046 0.000026 13 14 15 16 17 18 1 C 0.001569 -0.025513 -0.145431 0.023866 -0.135096 -0.355546 2 O 0.000246 0.010102 -0.000932 -0.006909 -0.002907 0.038884 3 C 0.002962 -0.012123 0.252460 0.267656 -0.265659 0.150520 4 C -0.004140 0.016976 0.191109 -0.468050 0.105856 0.269066 5 C -0.013529 0.041425 -0.175659 -0.158021 0.012906 0.018627 6 C 0.017920 -0.026604 -0.248362 -0.104589 -0.084352 -0.093687 7 C -0.050843 0.409137 0.110979 -0.002325 -0.015073 0.017832 8 C 0.436143 -0.079211 0.025053 -0.000615 -0.003592 -0.015073 9 C -0.062733 0.010991 -0.206290 -0.062272 -0.000615 -0.002325 10 C 0.010665 0.000884 -0.176738 -0.206290 0.025053 0.110979 11 H -0.000398 0.000109 0.006228 0.000116 0.000637 0.001168 12 H -0.008776 -0.000362 0.001540 0.000386 -0.000085 -0.000239 13 H 0.597446 -0.007409 -0.001586 -0.000158 0.000031 0.000271 14 H -0.007409 0.546479 0.002769 0.000494 -0.000050 0.000571 15 C -0.001586 0.002769 5.518337 0.765319 -0.080125 0.010206 16 C -0.000158 0.000494 0.765319 5.446901 0.505158 -0.118768 17 C 0.000031 -0.000050 -0.080125 0.505158 5.268708 0.593306 18 C 0.000271 0.000571 0.010206 -0.118768 0.593306 5.149299 19 H -0.000000 -0.000012 0.000884 0.010991 -0.079211 0.409137 20 H -0.000000 -0.000000 0.010665 -0.062733 0.436143 -0.050843 21 H 0.000000 0.000000 -0.039350 0.414217 -0.066665 0.007010 22 H -0.000001 -0.000001 0.407542 -0.027551 0.016257 0.002147 19 20 21 22 1 C -0.025513 0.001569 -0.001057 0.000622 2 O 0.010102 0.000246 0.000002 0.000010 3 C -0.026604 0.017920 0.000578 0.006953 4 C 0.041425 -0.013529 0.014645 -0.050117 5 C 0.016976 -0.004140 0.007807 -0.025252 6 C -0.012123 0.002962 -0.001365 -0.006216 7 C 0.000571 0.000271 -0.000239 0.001168 8 C -0.000050 0.000031 -0.000085 0.000637 9 C 0.000494 -0.000158 0.000386 0.000116 10 C 0.002769 -0.001586 0.001540 0.006228 11 H -0.000001 -0.000001 0.000026 0.002046 12 H 0.000000 0.000000 0.000000 0.000026 13 H -0.000000 -0.000000 0.000000 -0.000001 14 H -0.000012 -0.000000 0.000000 -0.000001 15 C 0.000884 0.010665 -0.039350 0.407542 16 C 0.010991 -0.062733 0.414217 -0.027551 17 C -0.079211 0.436143 -0.066665 0.016257 18 C 0.409137 -0.050843 0.007010 0.002147 19 H 0.546479 -0.007409 -0.000362 0.000109 20 H -0.007409 0.597446 -0.008776 -0.000398 21 H -0.000362 -0.008776 0.595486 -0.008544 22 H 0.000109 -0.000398 -0.008544 0.590739 Mulliken charges: 1 1 C 0.421485 2 O -0.529490 3 C 0.609195 4 C -0.098475 5 C -0.098475 6 C 0.609195 7 C -0.142540 8 C -0.230626 9 C -0.216823 10 C -0.228619 11 H 0.083479 12 H 0.084747 13 H 0.082319 14 H 0.111347 15 C -0.228619 16 C -0.216823 17 C -0.230626 18 C -0.142540 19 H 0.111347 20 H 0.082319 21 H 0.084747 22 H 0.083479 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.421485 2 O -0.529490 3 C 0.609195 4 C -0.098475 5 C -0.098475 6 C 0.609195 7 C -0.031194 8 C -0.148307 9 C -0.132077 10 C -0.145140 15 C -0.145140 16 C -0.132077 17 C -0.148307 18 C -0.031194 Electronic spatial extent (au): = 2312.7221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.6532 Tot= 3.6532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.5014 YY= -66.6413 ZZ= -82.6213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2468 YY= 10.6134 ZZ= -5.3666 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -37.6874 XYY= -0.0000 XXY= -0.0000 XXZ= 6.8680 XZZ= -0.0000 YZZ= -0.0000 YYZ= 3.1901 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.3626 YYYY= -1979.0967 ZZZZ= -969.7570 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -422.0251 XXZZ= -175.9643 YYZZ= -465.1306 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 8.158448290652D+02 E-N=-2.972207570837D+03 KE= 5.757548310300D+02 Symmetry A1 KE= 3.286726134324D+02 Symmetry A2 KE= 6.803325226036D+00 Symmetry B1 KE= 1.012241380765D+01 Symmetry B2 KE= 2.301564785639D+02 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 0.000000000 0.000000001 0.081698697 2 8 0.000000000 0.000000001 0.035884600 3 6 0.084816666 0.000000002 0.009408081 4 6 0.066018107 0.000000001 -0.031001015 5 6 -0.066018107 -0.000000002 -0.031001015 6 6 -0.084816666 -0.000000001 0.009408081 7 6 -0.022490548 0.000000000 0.050139576 8 6 -0.068888783 -0.000000001 0.014434277 9 6 -0.046995312 -0.000000002 -0.045655680 10 6 0.017116977 -0.000000001 -0.060361332 11 1 -0.003764029 0.000000000 0.010631870 12 1 0.007517917 0.000000000 0.008772227 13 1 0.010900250 0.000000000 -0.003856730 14 1 0.006484359 -0.000000000 -0.011302924 15 6 -0.017116978 -0.000000001 -0.060361332 16 6 0.046995312 0.000000000 -0.045655680 17 6 0.068888783 0.000000001 0.014434277 18 6 0.022490548 0.000000001 0.050139576 19 1 -0.006484359 -0.000000000 -0.011302924 20 1 -0.010900250 -0.000000000 -0.003856730 21 1 -0.007517917 0.000000000 0.008772227 22 1 0.003764029 0.000000000 0.010631870 ------------------------------------------------------------------- Cartesian Forces: Max 0.084816666 RMS 0.031790263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.140441866 RMS 0.028020790 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02682 0.02779 0.02805 0.02805 0.02808 Eigenvalues --- 0.02810 0.02811 0.02814 0.02821 0.02833 Eigenvalues --- 0.02857 0.02858 0.02861 0.02863 0.02866 Eigenvalues --- 0.02867 0.02887 0.02900 0.02903 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22612 Eigenvalues --- 0.22612 0.24514 0.24559 0.25000 0.25000 Eigenvalues --- 0.25000 0.33256 0.33256 0.33258 0.33258 Eigenvalues --- 0.33295 0.33295 0.33351 0.33351 0.43188 Eigenvalues --- 0.47007 0.49980 0.50550 0.50797 0.52183 Eigenvalues --- 0.55410 0.55978 0.56011 0.56174 0.56877 Eigenvalues --- 0.56884 0.56887 0.57249 0.57503 1.01038 RFO step: Lambda=-1.40226307D-01 EMin= 2.68241554D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.06325958 RMS(Int)= 0.00025005 Iteration 2 RMS(Cart)= 0.00028445 RMS(Int)= 0.00001834 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001834 ClnCor: largest displacement from symmetrization is 3.68D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28226 0.03588 0.00000 0.02055 0.02055 2.30281 R2 2.56081 0.12324 0.00000 0.11923 0.11922 2.68002 R3 2.56081 0.12324 0.00000 0.11923 0.11922 2.68002 R4 2.53053 0.07518 0.00000 0.07026 0.07030 2.60083 R5 2.52911 0.05530 0.00000 0.05127 0.05128 2.58040 R6 2.52806 0.14044 0.00000 0.12931 0.12932 2.65738 R7 2.52994 0.05699 0.00000 0.05300 0.05303 2.58296 R8 2.53053 0.07518 0.00000 0.07026 0.07030 2.60083 R9 2.52994 0.05699 0.00000 0.05300 0.05303 2.58296 R10 2.52911 0.05530 0.00000 0.05127 0.05128 2.58040 R11 2.54124 0.05587 0.00000 0.05196 0.05194 2.59318 R12 2.08537 -0.01268 0.00000 -0.01766 -0.01766 2.06771 R13 2.54428 0.05145 0.00000 0.04771 0.04767 2.59195 R14 2.08601 -0.01149 0.00000 -0.01601 -0.01601 2.07000 R15 2.54199 0.05746 0.00000 0.05365 0.05363 2.59562 R16 2.08605 -0.01153 0.00000 -0.01607 -0.01607 2.06997 R17 2.08439 -0.01126 0.00000 -0.01566 -0.01566 2.06873 R18 2.54199 0.05746 0.00000 0.05365 0.05363 2.59562 R19 2.08439 -0.01126 0.00000 -0.01566 -0.01566 2.06873 R20 2.54428 0.05145 0.00000 0.04771 0.04767 2.59195 R21 2.08605 -0.01153 0.00000 -0.01607 -0.01607 2.06997 R22 2.54124 0.05587 0.00000 0.05196 0.05194 2.59318 R23 2.08601 -0.01149 0.00000 -0.01601 -0.01601 2.07000 R24 2.08537 -0.01268 0.00000 -0.01766 -0.01766 2.06771 A1 2.23585 -0.00763 0.00000 -0.01292 -0.01292 2.22293 A2 2.23585 -0.00763 0.00000 -0.01292 -0.01292 2.22293 A3 1.81148 0.01526 0.00000 0.02583 0.02584 1.83732 A4 1.93453 -0.01446 0.00000 -0.02480 -0.02481 1.90972 A5 2.20711 0.01882 0.00000 0.03044 0.03041 2.23752 A6 2.14154 -0.00436 0.00000 -0.00564 -0.00560 2.13594 A7 1.87212 0.00683 0.00000 0.01189 0.01189 1.88401 A8 2.09929 -0.00734 0.00000 -0.01085 -0.01081 2.08848 A9 2.31177 0.00051 0.00000 -0.00103 -0.00108 2.31069 A10 1.87212 0.00683 0.00000 0.01189 0.01189 1.88401 A11 2.31177 0.00051 0.00000 -0.00103 -0.00108 2.31069 A12 2.09929 -0.00734 0.00000 -0.01085 -0.01081 2.08848 A13 1.93453 -0.01446 0.00000 -0.02480 -0.02481 1.90972 A14 2.20711 0.01882 0.00000 0.03044 0.03041 2.23752 A15 2.14154 -0.00436 0.00000 -0.00564 -0.00560 2.13594 A16 2.03945 0.00692 0.00000 0.01238 0.01237 2.05182 A17 2.12950 -0.00658 0.00000 -0.01303 -0.01303 2.11647 A18 2.11424 -0.00034 0.00000 0.00065 0.00066 2.11490 A19 2.11219 -0.00240 0.00000 -0.00692 -0.00697 2.10521 A20 2.08395 0.00258 0.00000 0.00650 0.00653 2.09048 A21 2.08705 -0.00019 0.00000 0.00042 0.00045 2.08750 A22 2.11637 0.00170 0.00000 0.00082 0.00078 2.11714 A23 2.08457 -0.00154 0.00000 -0.00192 -0.00190 2.08267 A24 2.08225 -0.00016 0.00000 0.00110 0.00112 2.08337 A25 2.05754 0.00547 0.00000 0.01022 0.01023 2.06777 A26 2.11646 -0.00208 0.00000 -0.00366 -0.00367 2.11280 A27 2.10918 -0.00339 0.00000 -0.00655 -0.00656 2.10262 A28 2.05754 0.00547 0.00000 0.01022 0.01023 2.06777 A29 2.11646 -0.00208 0.00000 -0.00366 -0.00367 2.11280 A30 2.10918 -0.00339 0.00000 -0.00655 -0.00656 2.10262 A31 2.11637 0.00170 0.00000 0.00082 0.00078 2.11714 A32 2.08225 -0.00016 0.00000 0.00110 0.00112 2.08337 A33 2.08457 -0.00154 0.00000 -0.00192 -0.00190 2.08267 A34 2.11219 -0.00240 0.00000 -0.00692 -0.00697 2.10521 A35 2.08705 -0.00019 0.00000 0.00042 0.00045 2.08750 A36 2.08395 0.00258 0.00000 0.00650 0.00653 2.09048 A37 2.03945 0.00692 0.00000 0.01238 0.01237 2.05182 A38 2.12950 -0.00658 0.00000 -0.01303 -0.01303 2.11647 A39 2.11424 -0.00034 0.00000 0.00065 0.00066 2.11490 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.140442 0.000450 NO RMS Force 0.028021 0.000300 NO Maximum Displacement 0.201172 0.001800 NO RMS Displacement 0.063324 0.001200 NO Predicted change in Energy=-6.826411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.056802 2 8 0 0.000000 0.000000 1.275395 3 6 0 1.127174 -0.000000 -0.803890 4 6 0 0.703113 -0.000000 -2.113230 5 6 0 -0.703113 -0.000000 -2.113230 6 6 0 -1.127174 -0.000000 -0.803890 7 6 0 -2.449556 -0.000000 -0.463504 8 6 0 -3.367688 -0.000000 -1.483359 9 6 0 -2.957870 -0.000000 -2.792304 10 6 0 -1.624653 -0.000000 -3.122698 11 1 0 -1.312766 -0.000000 -4.172056 12 1 0 -3.708923 -0.000000 -3.589665 13 1 0 -4.438266 -0.000000 -1.251502 14 1 0 -2.766357 -0.000000 0.583813 15 6 0 1.624653 -0.000000 -3.122698 16 6 0 2.957870 -0.000000 -2.792304 17 6 0 3.367688 0.000000 -1.483359 18 6 0 2.449556 0.000000 -0.463504 19 1 0 2.766357 0.000000 0.583813 20 1 0 4.438266 0.000000 -1.251502 21 1 0 3.708923 -0.000000 -3.589665 22 1 0 1.312766 -0.000000 -4.172056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.218593 0.000000 3 C 1.418208 2.365153 0.000000 4 C 2.281098 3.460801 1.376299 0.000000 5 C 2.281098 3.460801 2.250405 1.406226 0.000000 6 C 1.418208 2.365153 2.254349 2.250405 1.376299 7 C 2.504205 3.004013 3.592890 3.558217 2.402427 8 C 3.703163 4.353395 4.545928 4.119242 2.738009 9 C 4.106873 5.029431 4.543279 3.723431 2.354798 10 C 3.570535 4.688573 3.598531 2.537227 1.366844 11 H 4.427933 5.603399 4.159068 2.881411 2.147194 12 H 5.201234 6.117591 5.581074 4.652518 3.348844 13 H 4.627079 5.107192 5.583411 5.213094 3.833268 14 H 2.816109 2.851494 4.133438 4.394458 3.395735 15 C 3.570535 4.688573 2.371572 1.366844 2.537227 16 C 4.106873 5.029431 2.702820 2.354798 3.723431 17 C 3.703163 4.353395 2.341277 2.738009 4.119242 18 C 2.504205 3.004013 1.365487 2.402427 3.558217 19 H 2.816109 2.851494 2.147706 3.395735 4.394458 20 H 4.627079 5.107192 3.341210 3.833268 5.213094 21 H 5.201234 6.117591 3.798153 3.348844 4.652518 22 H 4.427933 5.603399 3.373275 2.147194 2.881411 6 7 8 9 10 6 C 0.000000 7 C 1.365487 0.000000 8 C 2.341277 1.372250 0.000000 9 C 2.702820 2.383630 1.371601 0.000000 10 C 2.371572 2.784201 2.392822 1.373545 0.000000 11 H 3.373275 3.878872 3.384050 2.147110 1.094727 12 H 3.798153 3.370295 2.133768 1.095384 2.135940 13 H 3.341210 2.139137 1.095398 2.136737 3.379022 14 H 2.147706 1.094183 2.152859 3.381545 3.878364 15 C 3.598531 4.865232 5.254607 4.594418 3.249306 16 C 4.543279 5.887577 6.459568 5.915740 4.594418 17 C 4.545928 5.905965 6.735375 6.459568 5.254607 18 C 3.592890 4.899111 5.905965 5.887577 4.865232 19 H 4.133438 5.320021 6.472998 6.645671 5.746233 20 H 5.583411 6.932750 7.809396 7.554925 6.345105 21 H 5.581074 6.906500 7.383424 6.714307 5.353980 22 H 4.159068 5.282841 5.397752 4.487988 3.119228 11 12 13 14 15 11 H 0.000000 12 H 2.465918 0.000000 13 H 4.277661 2.449275 0.000000 14 H 4.973049 4.278592 2.482672 0.000000 15 C 3.119228 5.353980 6.345105 5.746233 0.000000 16 C 4.487988 6.714307 7.554925 6.645671 1.373545 17 C 5.397752 7.383424 7.809396 6.472998 2.392822 18 C 5.282841 6.906500 6.932750 5.320021 2.784201 19 H 6.265583 7.703712 7.434714 5.532714 3.878364 20 H 6.450116 8.476066 8.876532 7.434714 3.379022 21 H 5.055348 7.417847 8.476066 7.703712 2.135940 22 H 2.625531 5.055348 6.450116 6.265583 1.094727 16 17 18 19 20 16 C 0.000000 17 C 1.371601 0.000000 18 C 2.383630 1.372250 0.000000 19 H 3.381545 2.152859 1.094183 0.000000 20 H 2.136737 1.095398 2.139137 2.482672 0.000000 21 H 1.095384 2.133768 3.370295 4.278592 2.449275 22 H 2.147110 3.384050 3.878872 4.973049 4.277661 21 22 21 H 0.000000 22 H 2.465918 0.000000 Stoichiometry C13H8O Framework group C2V[C2(CO),SGV(C12H8)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 1.500022 2 8 0 0.000000 -0.000000 2.718615 3 6 0 0.000000 1.127174 0.639330 4 6 0 -0.000000 0.703113 -0.670010 5 6 0 -0.000000 -0.703113 -0.670010 6 6 0 -0.000000 -1.127174 0.639330 7 6 0 0.000000 -2.449556 0.979716 8 6 0 0.000000 -3.367688 -0.040139 9 6 0 0.000000 -2.957870 -1.349085 10 6 0 -0.000000 -1.624653 -1.679478 11 1 0 -0.000000 -1.312766 -2.728836 12 1 0 -0.000000 -3.708923 -2.146445 13 1 0 0.000000 -4.438266 0.191718 14 1 0 0.000000 -2.766357 2.027033 15 6 0 0.000000 1.624653 -1.679478 16 6 0 0.000000 2.957870 -1.349085 17 6 0 0.000000 3.367688 -0.040139 18 6 0 0.000000 2.449556 0.979716 19 1 0 0.000000 2.766357 2.027033 20 1 0 0.000000 4.438266 0.191718 21 1 0 0.000000 3.708923 -2.146445 22 1 0 0.000000 1.312766 -2.728836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5187917 0.6176629 0.4390926 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A1 symmetry. There are 56 symmetry adapted cartesian basis functions of A2 symmetry. There are 64 symmetry adapted cartesian basis functions of B1 symmetry. There are 158 symmetry adapted cartesian basis functions of B2 symmetry. There are 160 symmetry adapted basis functions of A1 symmetry. There are 56 symmetry adapted basis functions of A2 symmetry. There are 64 symmetry adapted basis functions of B1 symmetry. There are 146 symmetry adapted basis functions of B2 symmetry. 426 basis functions, 652 primitive gaussians, 454 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.2252117394 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 426 RedAO= T EigKep= 1.32D-06 NBF= 160 56 64 146 NBsUse= 421 1.00D-06 EigRej= 6.77D-07 NBFU= 158 56 64 143 Initial guess from the checkpoint file: "/scratch/webmo-13362/672870/Gau-21030.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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B2) (A2) Virtual (B1) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) 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) = -575.578089031 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0023 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 0.000000000 0.000000001 0.049550589 2 8 0.000000000 0.000000000 0.006977562 3 6 0.037905548 0.000000001 0.002057981 4 6 0.032077538 0.000000000 -0.013034005 5 6 -0.032077538 -0.000000001 -0.013034005 6 6 -0.037905548 -0.000000001 0.002057981 7 6 -0.007758213 0.000000000 0.021386621 8 6 -0.031669784 -0.000000000 0.006775642 9 6 -0.020854841 -0.000000001 -0.021400993 10 6 0.010496049 -0.000000000 -0.027169371 11 1 -0.002507094 0.000000000 0.006177504 12 1 0.004798227 0.000000000 0.005209984 13 1 0.007014527 0.000000000 -0.002047664 14 1 0.003817679 -0.000000000 -0.006219775 15 6 -0.010496049 -0.000000001 -0.027169371 16 6 0.020854841 0.000000000 -0.021400993 17 6 0.031669784 0.000000001 0.006775642 18 6 0.007758213 0.000000000 0.021386621 19 1 -0.003817679 -0.000000000 -0.006219775 20 1 -0.007014527 -0.000000000 -0.002047664 21 1 -0.004798227 -0.000000000 0.005209984 22 1 0.002507094 0.000000000 0.006177504 ------------------------------------------------------------------- Cartesian Forces: Max 0.049550589 RMS 0.014975631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059304356 RMS 0.011848427 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.46D-02 DEPred=-6.83D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.46D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02682 0.02778 0.02805 0.02805 0.02808 Eigenvalues --- 0.02811 0.02811 0.02814 0.02821 0.02832 Eigenvalues --- 0.02857 0.02858 0.02861 0.02863 0.02866 Eigenvalues --- 0.02867 0.02887 0.02900 0.02903 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.22000 0.22002 0.22611 Eigenvalues --- 0.22693 0.24506 0.24535 0.25000 0.25000 Eigenvalues --- 0.25437 0.33101 0.33256 0.33257 0.33258 Eigenvalues --- 0.33293 0.33295 0.33339 0.33351 0.43915 Eigenvalues --- 0.47007 0.50243 0.50710 0.51003 0.52386 Eigenvalues --- 0.55429 0.55956 0.56013 0.56352 0.56883 Eigenvalues --- 0.56884 0.57228 0.57261 0.61837 1.01891 RFO step: Lambda=-1.57670484D-03 EMin= 2.68241554D-02 Quartic linear search produced a step of 0.93654. Iteration 1 RMS(Cart)= 0.05519736 RMS(Int)= 0.00023382 Iteration 2 RMS(Cart)= 0.00025463 RMS(Int)= 0.00002348 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002348 ClnCor: largest displacement from symmetrization is 1.46D-07 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30281 0.00698 0.01924 -0.01711 0.00214 2.30495 R2 2.68002 0.05478 0.11165 0.01222 0.12390 2.80393 R3 2.68002 0.05478 0.11165 0.01222 0.12390 2.80393 R4 2.60083 0.03143 0.06584 -0.00170 0.06416 2.66499 R5 2.58040 0.02037 0.04803 -0.01023 0.03782 2.61822 R6 2.65738 0.05930 0.12111 -0.00085 0.12022 2.77760 R7 2.58296 0.02227 0.04966 -0.00610 0.04357 2.62653 R8 2.60083 0.03143 0.06584 -0.00170 0.06416 2.66499 R9 2.58296 0.02227 0.04966 -0.00610 0.04357 2.62653 R10 2.58040 0.02037 0.04803 -0.01023 0.03782 2.61822 R11 2.59318 0.02375 0.04864 0.00102 0.04965 2.64283 R12 2.06771 -0.00706 -0.01654 -0.01206 -0.02860 2.03911 R13 2.59195 0.02224 0.04465 0.00261 0.04722 2.63917 R14 2.07000 -0.00729 -0.01499 -0.01613 -0.03112 2.03888 R15 2.59562 0.02380 0.05023 -0.00092 0.04928 2.64490 R16 2.06997 -0.00708 -0.01505 -0.01483 -0.02988 2.04009 R17 2.06873 -0.00664 -0.01467 -0.01281 -0.02748 2.04125 R18 2.59562 0.02380 0.05023 -0.00092 0.04928 2.64490 R19 2.06873 -0.00664 -0.01467 -0.01281 -0.02748 2.04125 R20 2.59195 0.02224 0.04465 0.00261 0.04722 2.63917 R21 2.06997 -0.00708 -0.01505 -0.01483 -0.02988 2.04009 R22 2.59318 0.02375 0.04864 0.00102 0.04965 2.64283 R23 2.07000 -0.00729 -0.01499 -0.01613 -0.03112 2.03888 R24 2.06771 -0.00706 -0.01654 -0.01206 -0.02860 2.03911 A1 2.22293 -0.00171 -0.01210 0.00737 -0.00477 2.21817 A2 2.22293 -0.00171 -0.01210 0.00737 -0.00477 2.21817 A3 1.83732 0.00342 0.02420 -0.01475 0.00954 1.84685 A4 1.90972 -0.00454 -0.02324 0.00791 -0.01531 1.89441 A5 2.23752 0.00712 0.02848 0.00133 0.02975 2.26727 A6 2.13594 -0.00259 -0.00524 -0.00924 -0.01444 2.12151 A7 1.88401 0.00282 0.01114 -0.00054 0.01054 1.89455 A8 2.08848 -0.00126 -0.01012 0.01173 0.00167 2.09015 A9 2.31069 -0.00156 -0.00101 -0.01119 -0.01221 2.29848 A10 1.88401 0.00282 0.01114 -0.00054 0.01054 1.89455 A11 2.31069 -0.00156 -0.00101 -0.01119 -0.01221 2.29848 A12 2.08848 -0.00126 -0.01012 0.01173 0.00167 2.09015 A13 1.90972 -0.00454 -0.02324 0.00791 -0.01531 1.89441 A14 2.23752 0.00712 0.02848 0.00133 0.02975 2.26727 A15 2.13594 -0.00259 -0.00524 -0.00924 -0.01444 2.12151 A16 2.05182 0.00328 0.01159 0.00583 0.01744 2.06925 A17 2.11647 -0.00356 -0.01220 -0.01309 -0.02531 2.09116 A18 2.11490 0.00027 0.00062 0.00726 0.00787 2.12277 A19 2.10521 -0.00112 -0.00653 -0.00150 -0.00807 2.09714 A20 2.09048 0.00110 0.00611 0.00147 0.00761 2.09809 A21 2.08750 0.00003 0.00042 0.00002 0.00046 2.08796 A22 2.11714 0.00030 0.00073 -0.00164 -0.00097 2.11617 A23 2.08267 -0.00023 -0.00178 0.00265 0.00091 2.08358 A24 2.08337 -0.00007 0.00105 -0.00102 0.00007 2.08344 A25 2.06777 0.00139 0.00958 -0.00518 0.00438 2.07215 A26 2.11280 -0.00003 -0.00344 0.00786 0.00443 2.11723 A27 2.10262 -0.00136 -0.00615 -0.00268 -0.00882 2.09380 A28 2.06777 0.00139 0.00958 -0.00518 0.00438 2.07215 A29 2.11280 -0.00003 -0.00344 0.00786 0.00443 2.11723 A30 2.10262 -0.00136 -0.00615 -0.00268 -0.00882 2.09380 A31 2.11714 0.00030 0.00073 -0.00164 -0.00097 2.11617 A32 2.08337 -0.00007 0.00105 -0.00102 0.00007 2.08344 A33 2.08267 -0.00023 -0.00178 0.00265 0.00091 2.08358 A34 2.10521 -0.00112 -0.00653 -0.00150 -0.00807 2.09714 A35 2.08750 0.00003 0.00042 0.00002 0.00046 2.08796 A36 2.09048 0.00110 0.00611 0.00147 0.00761 2.09809 A37 2.05182 0.00328 0.01159 0.00583 0.01744 2.06925 A38 2.11647 -0.00356 -0.01220 -0.01309 -0.02531 2.09116 A39 2.11490 0.00027 0.00062 0.00726 0.00787 2.12277 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D29 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D36 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D50 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D52 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.059304 0.000450 NO RMS Force 0.011848 0.000300 NO Maximum Displacement 0.177054 0.001800 NO RMS Displacement 0.055121 0.001200 NO Predicted change in Energy=-1.362326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.130551 2 8 0 0.000000 0.000000 1.350276 3 6 0 1.183567 -0.000000 -0.764298 4 6 0 0.734922 -0.000000 -2.101281 5 6 0 -0.734922 -0.000000 -2.101281 6 6 0 -1.183567 -0.000000 -0.764298 7 6 0 -2.533539 -0.000000 -0.452548 8 6 0 -3.461380 -0.000000 -1.498962 9 6 0 -3.023330 -0.000000 -2.825071 10 6 0 -1.659402 -0.000000 -3.139145 11 1 0 -1.343614 -0.000000 -4.172139 12 1 0 -3.750450 -0.000000 -3.623048 13 1 0 -4.519202 -0.000000 -1.286600 14 1 0 -2.845625 -0.000000 0.580384 15 6 0 1.659402 -0.000000 -3.139145 16 6 0 3.023330 -0.000000 -2.825071 17 6 0 3.461380 0.000000 -1.498962 18 6 0 2.533539 0.000000 -0.452548 19 1 0 2.845625 0.000000 0.580384 20 1 0 4.519202 0.000000 -1.286600 21 1 0 3.750450 -0.000000 -3.623048 22 1 0 1.343614 -0.000000 -4.172139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.219725 0.000000 3 C 1.483775 2.423274 0.000000 4 C 2.349720 3.528931 1.410250 0.000000 5 C 2.349720 3.528931 2.338402 1.469844 0.000000 6 C 1.483775 2.423274 2.367135 2.338402 1.410250 7 C 2.599774 3.109500 3.730156 3.660759 2.439948 8 C 3.825764 4.483225 4.702688 4.239309 2.792197 9 C 4.228028 5.155001 4.684524 3.827313 2.400142 10 C 3.666678 4.786284 3.704372 2.609588 1.389901 11 H 4.507598 5.683516 4.242643 2.934069 2.158461 12 H 5.306165 6.228951 5.702366 4.736490 3.377748 13 H 4.736191 5.232236 5.726637 5.316909 3.870979 14 H 2.880960 2.947934 4.247653 4.473438 3.412682 15 C 3.666678 4.786284 2.422048 1.389901 2.609588 16 C 4.228028 5.155001 2.762519 2.400142 3.827313 17 C 3.825764 4.483225 2.393358 2.792197 4.239309 18 C 2.599774 3.109500 1.385500 2.439948 3.660759 19 H 2.880960 2.947934 2.137897 3.412682 4.473438 20 H 4.736191 5.232236 3.376278 3.870979 5.316909 21 H 5.306165 6.228951 3.842049 3.377748 4.736490 22 H 4.507598 5.683516 3.411597 2.158461 2.934069 6 7 8 9 10 6 C 0.000000 7 C 1.385500 0.000000 8 C 2.393358 1.398525 0.000000 9 C 2.762519 2.422552 1.396586 0.000000 10 C 2.422048 2.825229 2.436663 1.399621 0.000000 11 H 3.411597 3.905288 3.410398 2.153146 1.080184 12 H 3.842049 3.396019 2.143666 1.079570 2.146309 13 H 3.376278 2.153718 1.078927 2.145816 3.407401 14 H 2.137897 1.079049 2.168602 3.410088 3.904103 15 C 3.704372 4.979816 5.377046 4.693253 3.318805 16 C 4.684524 6.042156 6.618915 6.046659 4.693253 17 C 4.702688 6.085560 6.922761 6.618915 5.377046 18 C 3.730156 5.067078 6.085560 6.042156 4.979816 19 H 4.247653 5.477440 6.640933 6.785407 5.842103 20 H 5.726637 7.101887 7.983407 7.697836 6.450355 21 H 5.702366 7.038508 7.518128 6.820620 5.431452 22 H 4.242643 5.372864 5.498531 4.569987 3.175717 11 12 13 14 15 11 H 0.000000 12 H 2.468677 0.000000 13 H 4.290769 2.459668 0.000000 14 H 4.984226 4.299715 2.507287 0.000000 15 C 3.175717 5.431452 6.450355 5.842103 0.000000 16 C 4.569987 6.820620 7.697836 6.785407 1.399621 17 C 5.498531 7.518128 7.983407 6.640933 2.436663 18 C 5.372864 7.038508 7.101887 5.477440 2.825229 19 H 6.335313 7.821576 7.597782 5.691249 3.904103 20 H 6.534443 8.593378 9.038404 7.597782 3.407401 21 H 5.123572 7.500901 8.593378 7.821576 2.146309 22 H 2.687227 5.123572 6.534443 6.335313 1.080184 16 17 18 19 20 16 C 0.000000 17 C 1.396586 0.000000 18 C 2.422552 1.398525 0.000000 19 H 3.410088 2.168602 1.079049 0.000000 20 H 2.145816 1.078927 2.153718 2.507287 0.000000 21 H 1.079570 2.143666 3.396019 4.299715 2.459668 22 H 2.153146 3.410398 3.905288 4.984226 4.290769 21 22 21 H 0.000000 22 H 2.468677 0.000000 Stoichiometry C13H8O Framework group C2V[C2(CO),SGV(C12H8)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 1.564519 2 8 0 0.000000 -0.000000 2.784243 3 6 0 0.000000 1.183567 0.669669 4 6 0 -0.000000 0.734922 -0.667314 5 6 0 -0.000000 -0.734922 -0.667314 6 6 0 -0.000000 -1.183567 0.669669 7 6 0 0.000000 -2.533539 0.981420 8 6 0 0.000000 -3.461380 -0.064994 9 6 0 -0.000000 -3.023330 -1.391103 10 6 0 -0.000000 -1.659402 -1.705178 11 1 0 -0.000000 -1.343614 -2.738171 12 1 0 -0.000000 -3.750450 -2.189080 13 1 0 0.000000 -4.519202 0.147368 14 1 0 0.000000 -2.845625 2.014352 15 6 0 0.000000 1.659402 -1.705178 16 6 0 0.000000 3.023330 -1.391103 17 6 0 0.000000 3.461380 -0.064994 18 6 0 0.000000 2.533539 0.981420 19 1 0 0.000000 2.845625 2.014352 20 1 0 0.000000 4.519202 0.147368 21 1 0 0.000000 3.750450 -2.189080 22 1 0 0.000000 1.343614 -2.738171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4560524 0.5855258 0.4175967 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A1 symmetry. There are 56 symmetry adapted cartesian basis functions of A2 symmetry. There are 64 symmetry adapted cartesian basis functions of B1 symmetry. There are 158 symmetry adapted cartesian basis functions of B2 symmetry. There are 160 symmetry adapted basis functions of A1 symmetry. There are 56 symmetry adapted basis functions of A2 symmetry. There are 64 symmetry adapted basis functions of B1 symmetry. There are 146 symmetry adapted basis functions of B2 symmetry. 426 basis functions, 652 primitive gaussians, 454 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.9107323969 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 426 RedAO= T EigKep= 1.68D-06 NBF= 160 56 64 146 NBsUse= 421 1.00D-06 EigRej= 9.57D-07 NBFU= 158 56 64 143 Initial guess from the checkpoint file: "/scratch/webmo-13362/672870/Gau-21030.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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B1) (A2) (B2) (A2) Virtual (B1) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B1) (A1) (A1) (B2) (A2) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) 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) = -575.596180811 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0042 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 0.000000000 0.000000000 0.018995160 2 8 -0.000000000 -0.000000000 -0.007885267 3 6 0.005602304 -0.000000000 -0.008895099 4 6 0.010488009 0.000000000 0.000257268 5 6 -0.010488009 -0.000000000 0.000257268 6 6 -0.005602304 -0.000000000 -0.008895099 7 6 0.002649212 -0.000000000 -0.003294183 8 6 0.005606558 0.000000000 -0.002060492 9 6 0.002516888 0.000000000 0.004889713 10 6 0.000777549 0.000000000 0.004243579 11 1 0.000761729 -0.000000000 -0.002259165 12 1 -0.001798483 -0.000000000 -0.002074350 13 1 -0.002622417 -0.000000000 0.000851625 14 1 -0.001549070 0.000000000 0.002786156 15 6 -0.000777549 0.000000000 0.004243579 16 6 -0.002516888 0.000000000 0.004889713 17 6 -0.005606558 -0.000000000 -0.002060492 18 6 -0.002649212 -0.000000000 -0.003294183 19 1 0.001549070 0.000000000 0.002786156 20 1 0.002622417 0.000000000 0.000851625 21 1 0.001798483 -0.000000000 -0.002074350 22 1 -0.000761729 -0.000000000 -0.002259165 ------------------------------------------------------------------- Cartesian Forces: Max 0.018995160 RMS 0.004139469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007885267 RMS 0.001699389 Search for a local minimum. Step number 3 out of a maximum of 132 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= -1.81D-02 DEPred=-1.36D-02 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 8.4853D-01 8.8479D-01 Trust test= 1.33D+00 RLast= 2.95D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02682 0.02778 0.02805 0.02805 0.02807 Eigenvalues --- 0.02811 0.02811 0.02815 0.02820 0.02830 Eigenvalues --- 0.02857 0.02858 0.02860 0.02862 0.02866 Eigenvalues --- 0.02867 0.02887 0.02900 0.02903 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.21996 0.22000 0.22613 Eigenvalues --- 0.22701 0.24475 0.24499 0.25000 0.25000 Eigenvalues --- 0.25412 0.33256 0.33256 0.33258 0.33265 Eigenvalues --- 0.33295 0.33333 0.33351 0.33647 0.41845 Eigenvalues --- 0.44519 0.49293 0.50526 0.50843 0.51828 Eigenvalues --- 0.52539 0.55456 0.55990 0.56015 0.56885 Eigenvalues --- 0.56894 0.57270 0.57441 0.60359 1.02699 RFO step: Lambda=-7.09238763D-04 EMin= 2.68241554D-02 Quartic linear search produced a step of -0.00575. Iteration 1 RMS(Cart)= 0.00278904 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 ClnCor: largest displacement from symmetrization is 1.85D-08 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30495 -0.00789 -0.00001 -0.00750 -0.00751 2.29744 R2 2.80393 0.00621 -0.00071 0.01487 0.01417 2.81810 R3 2.80393 0.00621 -0.00071 0.01487 0.01417 2.81810 R4 2.66499 -0.00268 -0.00037 -0.00322 -0.00359 2.66140 R5 2.61822 -0.00287 -0.00022 -0.00388 -0.00410 2.61412 R6 2.77760 0.00617 -0.00069 0.01320 0.01250 2.79010 R7 2.62653 -0.00375 -0.00025 -0.00536 -0.00561 2.62092 R8 2.66499 -0.00268 -0.00037 -0.00322 -0.00359 2.66140 R9 2.62653 -0.00375 -0.00025 -0.00536 -0.00561 2.62092 R10 2.61822 -0.00287 -0.00022 -0.00388 -0.00410 2.61412 R11 2.64283 -0.00242 -0.00029 -0.00293 -0.00322 2.63961 R12 2.03911 0.00312 0.00016 0.00868 0.00885 2.04795 R13 2.63917 -0.00277 -0.00027 -0.00366 -0.00393 2.63524 R14 2.03888 0.00274 0.00018 0.00756 0.00774 2.04661 R15 2.64490 -0.00156 -0.00028 -0.00146 -0.00175 2.64315 R16 2.04009 0.00274 0.00017 0.00759 0.00776 2.04786 R17 2.04125 0.00238 0.00016 0.00653 0.00669 2.04794 R18 2.64490 -0.00156 -0.00028 -0.00146 -0.00175 2.64315 R19 2.04125 0.00238 0.00016 0.00653 0.00669 2.04794 R20 2.63917 -0.00277 -0.00027 -0.00366 -0.00393 2.63524 R21 2.04009 0.00274 0.00017 0.00759 0.00776 2.04786 R22 2.64283 -0.00242 -0.00029 -0.00293 -0.00322 2.63961 R23 2.03888 0.00274 0.00018 0.00756 0.00774 2.04661 R24 2.03911 0.00312 0.00016 0.00868 0.00885 2.04795 A1 2.21817 0.00126 0.00003 0.00392 0.00394 2.22211 A2 2.21817 0.00126 0.00003 0.00392 0.00394 2.22211 A3 1.84685 -0.00252 -0.00005 -0.00785 -0.00789 1.83897 A4 1.89441 0.00102 0.00009 0.00406 0.00415 1.89856 A5 2.26727 -0.00157 -0.00017 -0.00551 -0.00568 2.26159 A6 2.12151 0.00055 0.00008 0.00145 0.00153 2.12304 A7 1.89455 0.00023 -0.00006 -0.00014 -0.00021 1.89435 A8 2.09015 0.00056 -0.00001 0.00247 0.00247 2.09262 A9 2.29848 -0.00080 0.00007 -0.00234 -0.00226 2.29622 A10 1.89455 0.00023 -0.00006 -0.00014 -0.00021 1.89435 A11 2.29848 -0.00080 0.00007 -0.00234 -0.00226 2.29622 A12 2.09015 0.00056 -0.00001 0.00247 0.00247 2.09262 A13 1.89441 0.00102 0.00009 0.00406 0.00415 1.89856 A14 2.26727 -0.00157 -0.00017 -0.00551 -0.00568 2.26159 A15 2.12151 0.00055 0.00008 0.00145 0.00153 2.12304 A16 2.06925 -0.00090 -0.00010 -0.00351 -0.00361 2.06565 A17 2.09116 0.00114 0.00015 0.00572 0.00587 2.09703 A18 2.12277 -0.00024 -0.00005 -0.00221 -0.00226 2.12051 A19 2.09714 0.00041 0.00005 0.00211 0.00215 2.09929 A20 2.09809 -0.00053 -0.00004 -0.00298 -0.00302 2.09507 A21 2.08796 0.00012 -0.00000 0.00087 0.00087 2.08883 A22 2.11617 0.00014 0.00001 0.00090 0.00090 2.11707 A23 2.08358 0.00000 -0.00001 -0.00004 -0.00004 2.08354 A24 2.08344 -0.00014 -0.00000 -0.00086 -0.00086 2.08258 A25 2.07215 -0.00076 -0.00003 -0.00342 -0.00345 2.06870 A26 2.11723 0.00031 -0.00003 0.00138 0.00136 2.11859 A27 2.09380 0.00045 0.00005 0.00204 0.00209 2.09589 A28 2.07215 -0.00076 -0.00003 -0.00342 -0.00345 2.06870 A29 2.11723 0.00031 -0.00003 0.00138 0.00136 2.11859 A30 2.09380 0.00045 0.00005 0.00204 0.00209 2.09589 A31 2.11617 0.00014 0.00001 0.00090 0.00090 2.11707 A32 2.08344 -0.00014 -0.00000 -0.00086 -0.00086 2.08258 A33 2.08358 0.00000 -0.00001 -0.00004 -0.00004 2.08354 A34 2.09714 0.00041 0.00005 0.00211 0.00215 2.09929 A35 2.08796 0.00012 -0.00000 0.00087 0.00087 2.08883 A36 2.09809 -0.00053 -0.00004 -0.00298 -0.00302 2.09507 A37 2.06925 -0.00090 -0.00010 -0.00351 -0.00361 2.06565 A38 2.09116 0.00114 0.00015 0.00572 0.00587 2.09703 A39 2.12277 -0.00024 -0.00005 -0.00221 -0.00226 2.12051 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D13 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D41 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D50 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D53 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D55 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007885 0.000450 NO RMS Force 0.001699 0.000300 NO Maximum Displacement 0.013114 0.001800 NO RMS Displacement 0.002786 0.001200 NO Predicted change in Energy=-3.557859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.137490 2 8 0 0.000000 0.000000 1.353241 3 6 0 1.185993 -0.000000 -0.766565 4 6 0 0.738228 -0.000000 -2.101841 5 6 0 -0.738228 -0.000000 -2.101841 6 6 0 -1.185993 -0.000000 -0.766565 7 6 0 -2.533308 -0.000000 -0.452957 8 6 0 -3.458064 -0.000000 -1.499828 9 6 0 -3.021041 -0.000000 -2.824087 10 6 0 -1.658389 -0.000000 -3.139572 11 1 0 -1.340630 -0.000000 -4.175664 12 1 0 -3.751190 -0.000000 -3.624863 13 1 0 -4.519654 -0.000000 -1.285439 14 1 0 -2.851026 -0.000000 0.583155 15 6 0 1.658389 -0.000000 -3.139572 16 6 0 3.021041 -0.000000 -2.824087 17 6 0 3.458064 0.000000 -1.499828 18 6 0 2.533308 0.000000 -0.452957 19 1 0 2.851026 0.000000 0.583155 20 1 0 4.519654 0.000000 -1.285439 21 1 0 3.751190 -0.000000 -3.624863 22 1 0 1.340630 -0.000000 -4.175664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215751 0.000000 3 C 1.491273 2.429023 0.000000 4 C 2.357878 3.533069 1.408353 0.000000 5 C 2.357878 3.533069 2.342134 1.476457 0.000000 6 C 1.491273 2.429023 2.371986 2.342134 1.408353 7 C 2.601207 3.111270 3.732499 3.663573 2.437443 8 C 3.826097 4.483103 4.701590 4.239256 2.785665 9 C 4.230560 5.155266 4.683219 3.828022 2.394342 10 C 3.672791 4.789115 3.704278 2.611639 1.386932 11 H 4.516701 5.689119 4.243322 2.936391 2.159544 12 H 5.312884 6.233213 5.704879 4.740725 3.376024 13 H 4.738354 5.233536 5.729192 5.320887 3.868552 14 H 2.885648 2.953198 4.256673 4.482404 3.416594 15 C 3.672791 4.789115 2.419571 1.386932 2.611639 16 C 4.230560 5.155266 2.756955 2.394342 3.828022 17 C 3.826097 4.483103 2.387464 2.785665 4.239256 18 C 2.601207 3.111270 1.383332 2.437443 3.663573 19 H 2.885648 2.953198 2.143380 3.416594 4.482404 20 H 4.738354 5.233536 3.373800 3.868552 5.320887 21 H 5.312884 6.233213 3.840587 3.376024 4.740725 22 H 4.516701 5.689119 3.412605 2.159544 2.936391 6 7 8 9 10 6 C 0.000000 7 C 1.383332 0.000000 8 C 2.387464 1.396823 0.000000 9 C 2.756955 2.420773 1.394508 0.000000 10 C 2.419571 2.825488 2.434665 1.398697 0.000000 11 H 3.412605 3.909095 3.412276 2.156511 1.083724 12 H 3.840587 3.397680 2.145157 1.083678 2.148331 13 H 3.373800 2.153740 1.083021 2.147855 3.409494 14 H 2.143380 1.083731 2.169634 3.411481 3.909102 15 C 3.704278 4.978777 5.372788 4.690053 3.316778 16 C 4.683219 6.039292 6.613053 6.042083 4.690053 17 C 4.701590 6.082144 6.916129 6.613053 5.372788 18 C 3.732499 5.066615 6.082144 6.039292 4.978777 19 H 4.256673 5.483117 6.644053 6.788996 5.847522 20 H 5.729192 7.101922 7.980598 7.696072 6.450273 21 H 5.704879 7.039595 7.515925 6.819411 5.431303 22 H 4.243322 5.372703 5.494321 4.566283 3.172949 11 12 13 14 15 11 H 0.000000 12 H 2.472687 0.000000 13 H 4.296463 2.462406 0.000000 14 H 4.992760 4.303221 2.505187 0.000000 15 C 3.172949 5.431303 6.450273 5.847522 0.000000 16 C 4.566283 6.819411 7.696072 6.788996 1.398697 17 C 5.494321 7.515925 7.980598 6.644053 2.434665 18 C 5.372703 7.039595 7.101922 5.483117 2.825488 19 H 6.341635 7.829219 7.603852 5.702052 3.909102 20 H 6.534243 8.595334 9.039308 7.603852 3.409494 21 H 5.121525 7.502381 8.595334 7.829219 2.148331 22 H 2.681261 5.121525 6.534243 6.341635 1.083724 16 17 18 19 20 16 C 0.000000 17 C 1.394508 0.000000 18 C 2.420773 1.396823 0.000000 19 H 3.411481 2.169634 1.083731 0.000000 20 H 2.147855 1.083021 2.153740 2.505187 0.000000 21 H 1.083678 2.145157 3.397680 4.303221 2.462406 22 H 2.156511 3.412276 3.909095 4.992760 4.296463 21 22 21 H 0.000000 22 H 2.472687 0.000000 Stoichiometry C13H8O Framework group C2V[C2(CO),SGV(C12H8)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.571245 2 8 0 0.000000 0.000000 2.786996 3 6 0 0.000000 1.185993 0.667190 4 6 0 0.000000 0.738228 -0.668086 5 6 0 -0.000000 -0.738228 -0.668086 6 6 0 -0.000000 -1.185993 0.667190 7 6 0 -0.000000 -2.533308 0.980798 8 6 0 -0.000000 -3.458064 -0.066073 9 6 0 -0.000000 -3.021041 -1.390333 10 6 0 -0.000000 -1.658389 -1.705817 11 1 0 -0.000000 -1.340630 -2.741909 12 1 0 -0.000000 -3.751190 -2.191108 13 1 0 -0.000000 -4.519654 0.148316 14 1 0 -0.000000 -2.851026 2.016910 15 6 0 0.000000 1.658389 -1.705817 16 6 0 0.000000 3.021041 -1.390333 17 6 0 0.000000 3.458064 -0.066073 18 6 0 0.000000 2.533308 0.980798 19 1 0 0.000000 2.851026 2.016910 20 1 0 0.000000 4.519654 0.148316 21 1 0 0.000000 3.751190 -2.191108 22 1 0 0.000000 1.340630 -2.741909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4539626 0.5859816 0.4176562 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A1 symmetry. There are 56 symmetry adapted cartesian basis functions of A2 symmetry. There are 64 symmetry adapted cartesian basis functions of B1 symmetry. There are 158 symmetry adapted cartesian basis functions of B2 symmetry. There are 160 symmetry adapted basis functions of A1 symmetry. There are 56 symmetry adapted basis functions of A2 symmetry. There are 64 symmetry adapted basis functions of B1 symmetry. There are 146 symmetry adapted basis functions of B2 symmetry. 426 basis functions, 652 primitive gaussians, 454 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.8662822638 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 426 RedAO= T EigKep= 1.69D-06 NBF= 160 56 64 146 NBsUse= 421 1.00D-06 EigRej= 9.62D-07 NBFU= 158 56 64 143 Initial guess from the checkpoint file: "/scratch/webmo-13362/672870/Gau-21030.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 (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) Virtual (B1) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (B1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) 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) = -575.596648992 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0042 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 0.000000000 0.000000000 0.009127594 2 8 -0.000000000 -0.000000000 -0.004330673 3 6 0.002138067 -0.000000000 -0.004610753 4 6 0.004480281 0.000000000 0.001184357 5 6 -0.004480281 -0.000000000 0.001184357 6 6 -0.002138067 -0.000000000 -0.004610753 7 6 0.000901836 0.000000000 0.000011576 8 6 0.000805604 -0.000000000 -0.000892266 9 6 -0.000112599 0.000000000 0.001067612 10 6 0.000695108 0.000000000 0.000933726 11 1 -0.000013475 0.000000000 0.000053608 12 1 -0.000015073 -0.000000000 0.000012027 13 1 -0.000029080 -0.000000000 0.000021932 14 1 -0.000166877 -0.000000000 -0.000180278 15 6 -0.000695108 0.000000000 0.000933726 16 6 0.000112599 0.000000000 0.001067612 17 6 -0.000805604 -0.000000000 -0.000892266 18 6 -0.000901836 -0.000000000 0.000011576 19 1 0.000166877 0.000000000 -0.000180278 20 1 0.000029080 0.000000000 0.000021932 21 1 0.000015073 0.000000000 0.000012027 22 1 0.000013475 0.000000000 0.000053608 ------------------------------------------------------------------- Cartesian Forces: Max 0.009127594 RMS 0.001768161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004330673 RMS 0.000724390 Search for a local minimum. Step number 4 out of a maximum of 132 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= -4.68D-04 DEPred=-3.56D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 1.4270D+00 1.2272D-01 Trust test= 1.32D+00 RLast= 4.09D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02682 0.02779 0.02805 0.02805 0.02807 Eigenvalues --- 0.02811 0.02811 0.02815 0.02820 0.02831 Eigenvalues --- 0.02857 0.02858 0.02860 0.02862 0.02866 Eigenvalues --- 0.02867 0.02887 0.02900 0.02903 0.15802 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.21909 0.22000 0.22338 Eigenvalues --- 0.22614 0.23650 0.24500 0.24538 0.25000 Eigenvalues --- 0.25000 0.31583 0.33256 0.33256 0.33258 Eigenvalues --- 0.33270 0.33295 0.33346 0.33351 0.37890 Eigenvalues --- 0.44511 0.49598 0.50533 0.50849 0.51807 Eigenvalues --- 0.52524 0.53738 0.55462 0.56015 0.56210 Eigenvalues --- 0.56885 0.56980 0.57269 0.58878 0.98225 RFO step: Lambda=-8.32693544D-05 EMin= 2.68241554D-02 Quartic linear search produced a step of 0.47217. Iteration 1 RMS(Cart)= 0.00206147 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 ClnCor: largest displacement from symmetrization is 2.35D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29744 -0.00433 -0.00355 -0.00364 -0.00718 2.29025 R2 2.81810 0.00285 0.00669 0.00505 0.01174 2.82984 R3 2.81810 0.00285 0.00669 0.00505 0.01174 2.82984 R4 2.66140 -0.00210 -0.00169 -0.00356 -0.00526 2.65614 R5 2.61412 -0.00097 -0.00194 -0.00052 -0.00245 2.61167 R6 2.79010 0.00280 0.00590 0.00416 0.01005 2.80015 R7 2.62092 -0.00128 -0.00265 -0.00083 -0.00348 2.61744 R8 2.66140 -0.00210 -0.00169 -0.00356 -0.00526 2.65614 R9 2.62092 -0.00128 -0.00265 -0.00083 -0.00348 2.61744 R10 2.61412 -0.00097 -0.00194 -0.00052 -0.00245 2.61167 R11 2.63961 -0.00050 -0.00152 0.00066 -0.00086 2.63876 R12 2.04795 -0.00012 0.00418 -0.00398 0.00020 2.04815 R13 2.63524 -0.00134 -0.00185 -0.00134 -0.00320 2.63204 R14 2.04661 0.00003 0.00365 -0.00291 0.00074 2.04735 R15 2.64315 -0.00037 -0.00083 0.00040 -0.00042 2.64273 R16 2.04786 0.00000 0.00367 -0.00305 0.00061 2.04847 R17 2.04794 -0.00006 0.00316 -0.00291 0.00025 2.04819 R18 2.64315 -0.00037 -0.00083 0.00040 -0.00042 2.64273 R19 2.04794 -0.00006 0.00316 -0.00291 0.00025 2.04819 R20 2.63524 -0.00134 -0.00185 -0.00134 -0.00320 2.63204 R21 2.04786 0.00000 0.00367 -0.00305 0.00061 2.04847 R22 2.63961 -0.00050 -0.00152 0.00066 -0.00086 2.63876 R23 2.04661 0.00003 0.00365 -0.00291 0.00074 2.04735 R24 2.04795 -0.00012 0.00418 -0.00398 0.00020 2.04815 A1 2.22211 0.00053 0.00186 0.00098 0.00284 2.22495 A2 2.22211 0.00053 0.00186 0.00098 0.00284 2.22495 A3 1.83897 -0.00106 -0.00372 -0.00197 -0.00568 1.83329 A4 1.89856 0.00028 0.00196 0.00044 0.00240 1.90096 A5 2.26159 -0.00051 -0.00268 -0.00038 -0.00307 2.25852 A6 2.12304 0.00023 0.00072 -0.00005 0.00067 2.12371 A7 1.89435 0.00025 -0.00010 0.00055 0.00044 1.89479 A8 2.09262 0.00017 0.00117 0.00007 0.00124 2.09386 A9 2.29622 -0.00042 -0.00107 -0.00061 -0.00168 2.29454 A10 1.89435 0.00025 -0.00010 0.00055 0.00044 1.89479 A11 2.29622 -0.00042 -0.00107 -0.00061 -0.00168 2.29454 A12 2.09262 0.00017 0.00117 0.00007 0.00124 2.09386 A13 1.89856 0.00028 0.00196 0.00044 0.00240 1.90096 A14 2.26159 -0.00051 -0.00268 -0.00038 -0.00307 2.25852 A15 2.12304 0.00023 0.00072 -0.00005 0.00067 2.12371 A16 2.06565 -0.00015 -0.00170 0.00059 -0.00111 2.06453 A17 2.09703 0.00029 0.00277 0.00013 0.00290 2.09993 A18 2.12051 -0.00014 -0.00107 -0.00072 -0.00178 2.11873 A19 2.09929 -0.00007 0.00102 -0.00054 0.00047 2.09976 A20 2.09507 0.00002 -0.00143 0.00085 -0.00058 2.09449 A21 2.08883 0.00005 0.00041 -0.00030 0.00011 2.08893 A22 2.11707 -0.00018 0.00043 -0.00097 -0.00054 2.11653 A23 2.08354 0.00007 -0.00002 0.00015 0.00013 2.08367 A24 2.08258 0.00011 -0.00041 0.00081 0.00041 2.08299 A25 2.06870 -0.00001 -0.00163 0.00091 -0.00072 2.06798 A26 2.11859 0.00000 0.00064 -0.00029 0.00036 2.11895 A27 2.09589 0.00001 0.00099 -0.00062 0.00037 2.09626 A28 2.06870 -0.00001 -0.00163 0.00091 -0.00072 2.06798 A29 2.11859 0.00000 0.00064 -0.00029 0.00036 2.11895 A30 2.09589 0.00001 0.00099 -0.00062 0.00037 2.09626 A31 2.11707 -0.00018 0.00043 -0.00097 -0.00054 2.11653 A32 2.08258 0.00011 -0.00041 0.00081 0.00041 2.08299 A33 2.08354 0.00007 -0.00002 0.00015 0.00013 2.08367 A34 2.09929 -0.00007 0.00102 -0.00054 0.00047 2.09976 A35 2.08883 0.00005 0.00041 -0.00030 0.00011 2.08893 A36 2.09507 0.00002 -0.00143 0.00085 -0.00058 2.09449 A37 2.06565 -0.00015 -0.00170 0.00059 -0.00111 2.06453 A38 2.09703 0.00029 0.00277 0.00013 0.00290 2.09993 A39 2.12051 -0.00014 -0.00107 -0.00072 -0.00178 2.11873 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D38 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D41 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D42 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D50 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D54 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004331 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.011126 0.001800 NO RMS Displacement 0.002057 0.001200 NO Predicted change in Energy=-9.467357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.143378 2 8 0 0.000000 0.000000 1.355327 3 6 0 1.188354 -0.000000 -0.767820 4 6 0 0.740889 -0.000000 -2.100262 5 6 0 -0.740889 -0.000000 -2.100262 6 6 0 -1.188354 -0.000000 -0.767820 7 6 0 -2.534333 -0.000000 -0.454200 8 6 0 -3.457863 -0.000000 -1.501550 9 6 0 -3.020823 -0.000000 -2.824022 10 6 0 -1.658089 -0.000000 -3.138155 11 1 0 -1.338923 -0.000000 -4.173954 12 1 0 -3.750754 -0.000000 -3.625436 13 1 0 -4.519901 -0.000000 -1.287408 14 1 0 -2.854847 -0.000000 0.581159 15 6 0 1.658089 -0.000000 -3.138155 16 6 0 3.020823 -0.000000 -2.824022 17 6 0 3.457863 0.000000 -1.501550 18 6 0 2.534333 0.000000 -0.454200 19 1 0 2.854847 0.000000 0.581159 20 1 0 4.519901 0.000000 -1.287408 21 1 0 3.750754 -0.000000 -3.625436 22 1 0 1.338923 -0.000000 -4.173954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211949 0.000000 3 C 1.497487 2.433093 0.000000 4 C 2.362803 3.534121 1.405569 0.000000 5 C 2.362803 3.534121 2.344649 1.481777 0.000000 6 C 1.497487 2.433093 2.376708 2.344649 1.405569 7 C 2.603832 3.114038 3.735874 3.665596 2.434330 8 C 3.829178 4.485372 4.703795 4.241223 2.782158 9 C 4.234482 5.156775 4.684564 3.830706 2.392056 10 C 3.676645 4.789639 3.704150 2.613870 1.385092 11 H 4.520185 5.689083 4.241329 2.936974 2.158204 12 H 5.317153 6.235074 5.706203 4.743523 3.374232 13 H 4.740955 5.235796 5.731854 5.323217 3.865446 14 H 2.888218 2.957953 4.262302 4.485458 3.414504 15 C 3.676645 4.789639 2.416431 1.385092 2.613870 16 C 4.234482 5.156775 2.754253 2.392056 3.830706 17 C 3.829178 4.485372 2.385169 2.782158 4.241223 18 C 2.603832 3.114038 1.382034 2.434330 3.665596 19 H 2.888218 2.957953 2.144049 3.414504 4.485458 20 H 4.740955 5.235796 3.371822 3.865446 5.323217 21 H 5.317153 6.235074 3.838210 3.374232 4.743523 22 H 4.520185 5.689083 3.409460 2.158204 2.936974 6 7 8 9 10 6 C 0.000000 7 C 1.382034 0.000000 8 C 2.385169 1.396370 0.000000 9 C 2.754253 2.419242 1.392816 0.000000 10 C 2.416431 2.823370 2.432625 1.398472 0.000000 11 H 3.409460 3.907119 3.410520 2.156642 1.083857 12 H 3.838210 3.396530 2.143986 1.084003 2.148648 13 H 3.371822 2.153304 1.083413 2.146723 3.408113 14 H 2.144049 1.083834 2.168249 3.409224 3.907113 15 C 3.704150 4.977953 5.371354 4.689446 3.316178 16 C 4.684564 6.039522 6.612285 6.041647 4.689446 17 C 4.703795 6.083038 6.915726 6.612285 5.371354 18 C 3.735874 5.068666 6.083038 6.039522 4.977953 19 H 4.262302 5.487734 6.647404 6.791079 5.848067 20 H 5.731854 7.103271 7.980638 7.695695 6.449251 21 H 5.706203 7.039819 7.514988 6.818836 5.430748 22 H 4.241329 5.370166 5.490984 4.563958 3.170956 11 12 13 14 15 11 H 0.000000 12 H 2.473418 0.000000 13 H 4.295436 2.461293 0.000000 14 H 4.990904 4.300941 2.502788 0.000000 15 C 3.170956 5.430748 6.449251 5.848067 0.000000 16 C 4.563958 6.818836 7.695695 6.791079 1.398472 17 C 5.490984 7.514988 7.980638 6.647404 2.432625 18 C 5.370166 7.039819 7.103271 5.487734 2.823370 19 H 6.340253 7.831309 7.607789 5.709694 3.907113 20 H 6.531307 8.594772 9.039803 7.607789 3.408113 21 H 5.119149 7.501507 8.594772 7.831309 2.148648 22 H 2.677847 5.119149 6.531307 6.340253 1.083857 16 17 18 19 20 16 C 0.000000 17 C 1.392816 0.000000 18 C 2.419242 1.396370 0.000000 19 H 3.409224 2.168249 1.083834 0.000000 20 H 2.146723 1.083413 2.153304 2.502788 0.000000 21 H 1.084003 2.143986 3.396530 4.300941 2.461293 22 H 2.156642 3.410520 3.907119 4.990904 4.295436 21 22 21 H 0.000000 22 H 2.473418 0.000000 Stoichiometry C13H8O Framework group C2V[C2(CO),SGV(C12H8)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.576788 2 8 0 0.000000 0.000000 2.788737 3 6 0 0.000000 1.188354 0.665589 4 6 0 -0.000000 0.740889 -0.666852 5 6 0 -0.000000 -0.740889 -0.666852 6 6 0 -0.000000 -1.188354 0.665589 7 6 0 0.000000 -2.534333 0.979210 8 6 0 -0.000000 -3.457863 -0.068140 9 6 0 -0.000000 -3.020823 -1.390612 10 6 0 -0.000000 -1.658089 -1.704746 11 1 0 -0.000000 -1.338923 -2.740544 12 1 0 -0.000000 -3.750754 -2.192026 13 1 0 0.000000 -4.519901 0.146002 14 1 0 0.000000 -2.854847 2.014569 15 6 0 0.000000 1.658089 -1.704746 16 6 0 0.000000 3.020823 -1.390612 17 6 0 0.000000 3.457863 -0.068140 18 6 0 0.000000 2.534333 0.979210 19 1 0 0.000000 2.854847 2.014569 20 1 0 0.000000 4.519901 0.146002 21 1 0 0.000000 3.750754 -2.192026 22 1 0 0.000000 1.338923 -2.740544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4535070 0.5857796 0.4175160 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A1 symmetry. There are 56 symmetry adapted cartesian basis functions of A2 symmetry. There are 64 symmetry adapted cartesian basis functions of B1 symmetry. There are 158 symmetry adapted cartesian basis functions of B2 symmetry. There are 160 symmetry adapted basis functions of A1 symmetry. There are 56 symmetry adapted basis functions of A2 symmetry. There are 64 symmetry adapted basis functions of B1 symmetry. There are 146 symmetry adapted basis functions of B2 symmetry. 426 basis functions, 652 primitive gaussians, 454 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.8642385920 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 426 RedAO= T EigKep= 1.69D-06 NBF= 160 56 64 146 NBsUse= 421 1.00D-06 EigRej= 9.72D-07 NBFU= 158 56 64 143 Initial guess from the checkpoint file: "/scratch/webmo-13362/672870/Gau-21030.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 (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) Virtual (B1) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (B1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) 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) = -575.596751713 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0042 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 0.000000000 0.000000000 0.000960885 2 8 -0.000000000 -0.000000000 -0.000428519 3 6 -0.000164428 -0.000000000 -0.000938807 4 6 0.000112237 0.000000000 0.000796285 5 6 -0.000112237 0.000000000 0.000796285 6 6 0.000164428 -0.000000000 -0.000938807 7 6 -0.000052796 0.000000000 0.000388576 8 6 -0.000380361 -0.000000000 0.000008693 9 6 -0.000229663 -0.000000000 -0.000280722 10 6 0.000055936 -0.000000000 -0.000279521 11 1 -0.000056791 0.000000000 0.000127723 12 1 0.000153141 0.000000000 0.000132943 13 1 0.000179870 0.000000000 -0.000042552 14 1 0.000072885 -0.000000000 -0.000178801 15 6 -0.000055936 -0.000000000 -0.000279521 16 6 0.000229663 -0.000000000 -0.000280722 17 6 0.000380361 0.000000000 0.000008693 18 6 0.000052796 0.000000000 0.000388576 19 1 -0.000072885 -0.000000000 -0.000178801 20 1 -0.000179870 -0.000000000 -0.000042552 21 1 -0.000153141 -0.000000000 0.000132943 22 1 0.000056791 0.000000000 0.000127723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960885 RMS 0.000288779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613445 RMS 0.000122121 Search for a local minimum. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.03D-04 DEPred=-9.47D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 1.4270D+00 7.7203D-02 Trust test= 1.09D+00 RLast= 2.57D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02682 0.02779 0.02805 0.02805 0.02807 Eigenvalues --- 0.02811 0.02811 0.02815 0.02820 0.02831 Eigenvalues --- 0.02857 0.02858 0.02860 0.02862 0.02866 Eigenvalues --- 0.02867 0.02886 0.02900 0.02903 0.15791 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16017 0.21394 0.22000 0.22084 Eigenvalues --- 0.22615 0.23219 0.24501 0.24538 0.25000 Eigenvalues --- 0.25000 0.30378 0.33256 0.33256 0.33258 Eigenvalues --- 0.33276 0.33295 0.33337 0.33351 0.37953 Eigenvalues --- 0.44518 0.50308 0.50573 0.50841 0.51846 Eigenvalues --- 0.52519 0.53049 0.55467 0.56015 0.56208 Eigenvalues --- 0.56885 0.56978 0.57268 0.60303 0.97519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.37488392D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09923 -0.09923 Iteration 1 RMS(Cart)= 0.00045000 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 2.54D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29025 -0.00043 -0.00071 -0.00007 -0.00078 2.28947 R2 2.82984 0.00028 0.00117 0.00020 0.00137 2.83121 R3 2.82984 0.00028 0.00117 0.00020 0.00137 2.83121 R4 2.65614 -0.00061 -0.00052 -0.00083 -0.00135 2.65479 R5 2.61167 0.00017 -0.00024 0.00044 0.00019 2.61186 R6 2.80015 0.00005 0.00100 -0.00035 0.00065 2.80080 R7 2.61744 0.00022 -0.00035 0.00054 0.00020 2.61764 R8 2.65614 -0.00061 -0.00052 -0.00083 -0.00135 2.65479 R9 2.61744 0.00022 -0.00035 0.00054 0.00020 2.61764 R10 2.61167 0.00017 -0.00024 0.00044 0.00019 2.61186 R11 2.63876 0.00022 -0.00008 0.00050 0.00042 2.63917 R12 2.04815 -0.00019 0.00002 -0.00044 -0.00042 2.04773 R13 2.63204 0.00010 -0.00032 0.00047 0.00015 2.63219 R14 2.04735 -0.00018 0.00007 -0.00049 -0.00042 2.04694 R15 2.64273 0.00008 -0.00004 0.00022 0.00018 2.64291 R16 2.04847 -0.00020 0.00006 -0.00053 -0.00047 2.04800 R17 2.04819 -0.00014 0.00002 -0.00032 -0.00030 2.04789 R18 2.64273 0.00008 -0.00004 0.00022 0.00018 2.64291 R19 2.04819 -0.00014 0.00002 -0.00032 -0.00030 2.04789 R20 2.63204 0.00010 -0.00032 0.00047 0.00015 2.63219 R21 2.04847 -0.00020 0.00006 -0.00053 -0.00047 2.04800 R22 2.63876 0.00022 -0.00008 0.00050 0.00042 2.63917 R23 2.04735 -0.00018 0.00007 -0.00049 -0.00042 2.04694 R24 2.04815 -0.00019 0.00002 -0.00044 -0.00042 2.04773 A1 2.22495 0.00009 0.00028 0.00014 0.00042 2.22536 A2 2.22495 0.00009 0.00028 0.00014 0.00042 2.22536 A3 1.83329 -0.00018 -0.00056 -0.00027 -0.00083 1.83246 A4 1.90096 -0.00000 0.00024 -0.00001 0.00023 1.90118 A5 2.25852 -0.00006 -0.00030 -0.00004 -0.00034 2.25818 A6 2.12371 0.00007 0.00007 0.00005 0.00011 2.12382 A7 1.89479 0.00009 0.00004 0.00015 0.00019 1.89497 A8 2.09386 0.00006 0.00012 0.00013 0.00025 2.09411 A9 2.29454 -0.00015 -0.00017 -0.00027 -0.00044 2.29410 A10 1.89479 0.00009 0.00004 0.00015 0.00019 1.89497 A11 2.29454 -0.00015 -0.00017 -0.00027 -0.00044 2.29410 A12 2.09386 0.00006 0.00012 0.00013 0.00025 2.09411 A13 1.90096 -0.00000 0.00024 -0.00001 0.00023 1.90118 A14 2.25852 -0.00006 -0.00030 -0.00004 -0.00034 2.25818 A15 2.12371 0.00007 0.00007 0.00005 0.00011 2.12382 A16 2.06453 0.00001 -0.00011 0.00008 -0.00003 2.06450 A17 2.09993 -0.00002 0.00029 -0.00026 0.00003 2.09996 A18 2.11873 0.00001 -0.00018 0.00018 0.00000 2.11873 A19 2.09976 -0.00009 0.00005 -0.00017 -0.00012 2.09964 A20 2.09449 0.00005 -0.00006 0.00011 0.00005 2.09454 A21 2.08893 0.00004 0.00001 0.00006 0.00007 2.08901 A22 2.11653 -0.00009 -0.00005 -0.00017 -0.00023 2.11630 A23 2.08367 0.00007 0.00001 0.00027 0.00029 2.08395 A24 2.08299 0.00002 0.00004 -0.00010 -0.00006 2.08293 A25 2.06798 0.00004 -0.00007 0.00009 0.00002 2.06800 A26 2.11895 -0.00000 0.00004 0.00007 0.00010 2.11905 A27 2.09626 -0.00004 0.00004 -0.00016 -0.00012 2.09614 A28 2.06798 0.00004 -0.00007 0.00009 0.00002 2.06800 A29 2.11895 -0.00000 0.00004 0.00007 0.00010 2.11905 A30 2.09626 -0.00004 0.00004 -0.00016 -0.00012 2.09614 A31 2.11653 -0.00009 -0.00005 -0.00017 -0.00023 2.11630 A32 2.08299 0.00002 0.00004 -0.00010 -0.00006 2.08293 A33 2.08367 0.00007 0.00001 0.00027 0.00029 2.08395 A34 2.09976 -0.00009 0.00005 -0.00017 -0.00012 2.09964 A35 2.08893 0.00004 0.00001 0.00006 0.00007 2.08901 A36 2.09449 0.00005 -0.00006 0.00011 0.00005 2.09454 A37 2.06453 0.00001 -0.00011 0.00008 -0.00003 2.06450 A38 2.09993 -0.00002 0.00029 -0.00026 0.00003 2.09996 A39 2.11873 0.00001 -0.00018 0.00018 0.00000 2.11873 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D48 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D55 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D59 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.001737 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-2.187436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.144297 2 8 0 0.000000 0.000000 1.355834 3 6 0 1.188548 -0.000000 -0.767837 4 6 0 0.741060 -0.000000 -2.099517 5 6 0 -0.741060 -0.000000 -2.099517 6 6 0 -1.188548 -0.000000 -0.767837 7 6 0 -2.534651 -0.000000 -0.454296 8 6 0 -3.458214 -0.000000 -1.501911 9 6 0 -3.020847 -0.000000 -2.824357 10 6 0 -1.657876 -0.000000 -3.137891 11 1 0 -1.338412 -0.000000 -4.173432 12 1 0 -3.750197 -0.000000 -3.625962 13 1 0 -4.520070 -0.000000 -1.287979 14 1 0 -2.855208 -0.000000 0.580819 15 6 0 1.657876 -0.000000 -3.137891 16 6 0 3.020847 -0.000000 -2.824357 17 6 0 3.458214 0.000000 -1.501911 18 6 0 2.534651 0.000000 -0.454296 19 1 0 2.855208 0.000000 0.580819 20 1 0 4.520070 0.000000 -1.287979 21 1 0 3.750197 -0.000000 -3.625962 22 1 0 1.338412 -0.000000 -4.173432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211536 0.000000 3 C 1.498211 2.433644 0.000000 4 C 2.363022 3.533924 1.404855 0.000000 5 C 2.363022 3.533924 2.344517 1.482119 0.000000 6 C 1.498211 2.433644 2.377096 2.344517 1.404855 7 C 2.604375 3.114647 3.736378 3.665656 2.433870 8 C 3.830045 4.486195 4.704388 4.241584 2.782097 9 C 4.235378 5.157471 4.684899 3.831101 2.392242 10 C 3.677134 4.789792 3.703956 2.614022 1.385198 11 H 4.520413 5.688947 4.240708 2.936890 2.158229 12 H 5.317785 6.235564 5.706145 4.743567 3.374158 13 H 4.741566 5.236485 5.732266 5.323352 3.865167 14 H 2.888385 2.958524 4.262726 4.485236 3.413770 15 C 3.677134 4.789792 2.416076 1.385198 2.614022 16 C 4.235378 5.157471 2.754377 2.392242 3.831101 17 C 3.830045 4.486195 2.385424 2.782097 4.241584 18 C 2.604375 3.114647 1.382137 2.433870 3.665656 19 H 2.888385 2.958524 2.143975 3.413770 4.485236 20 H 4.741566 5.236485 3.371882 3.865167 5.323352 21 H 5.317785 6.235564 3.838089 3.374158 4.743567 22 H 4.520413 5.688947 3.408891 2.158229 2.936890 6 7 8 9 10 6 C 0.000000 7 C 1.382137 0.000000 8 C 2.385424 1.396591 0.000000 9 C 2.754377 2.419416 1.392894 0.000000 10 C 2.416076 2.823193 2.432622 1.398568 0.000000 11 H 3.408891 3.906784 3.410365 2.156523 1.083699 12 H 3.838089 3.396618 2.144026 1.083754 2.148493 13 H 3.371882 2.153350 1.083192 2.146655 3.407980 14 H 2.143975 1.083614 2.168266 3.409201 3.906713 15 C 3.703956 4.977848 5.371295 4.689217 3.315752 16 C 4.684899 6.039930 6.612647 6.041694 4.689217 17 C 4.704388 6.083743 6.916428 6.612647 5.371295 18 C 3.736378 5.069302 6.083743 6.039930 4.977848 19 H 4.262726 5.488356 6.648087 6.791410 5.847797 20 H 5.732266 7.103810 7.981152 7.695836 6.448968 21 H 5.706145 7.039800 7.514838 6.818329 5.430053 22 H 4.240708 5.369599 5.490414 4.563238 3.170187 11 12 13 14 15 11 H 0.000000 12 H 2.473142 0.000000 13 H 4.295205 2.461477 0.000000 14 H 4.990347 4.300931 2.502832 0.000000 15 C 3.170187 5.430053 6.448968 5.847797 0.000000 16 C 4.563238 6.818329 7.695836 6.791410 1.398568 17 C 5.490414 7.514838 7.981152 6.648087 2.432622 18 C 5.369599 7.039800 7.103810 5.488356 2.823193 19 H 6.339507 7.831244 7.608360 5.710417 3.906713 20 H 6.530517 8.594387 9.040140 7.608360 3.407980 21 H 5.117975 7.500395 8.594387 7.831244 2.148493 22 H 2.676824 5.117975 6.530517 6.339507 1.083699 16 17 18 19 20 16 C 0.000000 17 C 1.392894 0.000000 18 C 2.419416 1.396591 0.000000 19 H 3.409201 2.168266 1.083614 0.000000 20 H 2.146655 1.083192 2.153350 2.502832 0.000000 21 H 1.083754 2.144026 3.396618 4.300931 2.461477 22 H 2.156523 3.410365 3.906784 4.990347 4.295205 21 22 21 H 0.000000 22 H 2.473142 0.000000 Stoichiometry C13H8O Framework group C2V[C2(CO),SGV(C12H8)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 1.577599 2 8 0 0.000000 -0.000000 2.789135 3 6 0 0.000000 1.188548 0.665465 4 6 0 -0.000000 0.741060 -0.666215 5 6 0 -0.000000 -0.741060 -0.666215 6 6 0 -0.000000 -1.188548 0.665465 7 6 0 0.000000 -2.534651 0.979006 8 6 0 0.000000 -3.458214 -0.068609 9 6 0 0.000000 -3.020847 -1.391055 10 6 0 -0.000000 -1.657876 -1.704589 11 1 0 -0.000000 -1.338412 -2.740130 12 1 0 -0.000000 -3.750197 -2.192660 13 1 0 0.000000 -4.520070 0.145323 14 1 0 0.000000 -2.855208 2.014120 15 6 0 0.000000 1.657876 -1.704589 16 6 0 0.000000 3.020847 -1.391055 17 6 0 0.000000 3.458214 -0.068609 18 6 0 0.000000 2.534651 0.979006 19 1 0 0.000000 2.855208 2.014120 20 1 0 0.000000 4.520070 0.145323 21 1 0 0.000000 3.750197 -2.192660 22 1 0 0.000000 1.338412 -2.740130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4533088 0.5857139 0.4174663 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A1 symmetry. There are 56 symmetry adapted cartesian basis functions of A2 symmetry. There are 64 symmetry adapted cartesian basis functions of B1 symmetry. There are 158 symmetry adapted cartesian basis functions of B2 symmetry. There are 160 symmetry adapted basis functions of A1 symmetry. There are 56 symmetry adapted basis functions of A2 symmetry. There are 64 symmetry adapted basis functions of B1 symmetry. There are 146 symmetry adapted basis functions of B2 symmetry. 426 basis functions, 652 primitive gaussians, 454 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.8384462661 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 426 RedAO= T EigKep= 1.69D-06 NBF= 160 56 64 146 NBsUse= 421 1.00D-06 EigRej= 9.74D-07 NBFU= 158 56 64 143 Initial guess from the checkpoint file: "/scratch/webmo-13362/672870/Gau-21030.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 (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) Virtual (B1) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (B1) (B1) (A2) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) 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) = -575.596754423 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0042 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 0.000000000 0.000000000 0.000088722 2 8 0.000000000 -0.000000000 -0.000024179 3 6 -0.000122986 -0.000000000 -0.000281196 4 6 -0.000162473 0.000000000 0.000314962 5 6 0.000162473 0.000000000 0.000314962 6 6 0.000122986 -0.000000000 -0.000281196 7 6 -0.000104295 -0.000000000 0.000096116 8 6 -0.000092733 -0.000000000 0.000079427 9 6 0.000012032 -0.000000000 -0.000116820 10 6 -0.000068807 -0.000000000 -0.000135094 11 1 -0.000012311 0.000000000 0.000034503 12 1 0.000029326 0.000000000 0.000025158 13 1 0.000037067 0.000000000 -0.000007742 14 1 0.000022186 -0.000000000 -0.000041584 15 6 0.000068807 -0.000000000 -0.000135094 16 6 -0.000012032 -0.000000000 -0.000116820 17 6 0.000092733 0.000000000 0.000079427 18 6 0.000104295 0.000000000 0.000096116 19 1 -0.000022186 -0.000000000 -0.000041584 20 1 -0.000037067 -0.000000000 -0.000007742 21 1 -0.000029326 -0.000000000 0.000025158 22 1 0.000012311 0.000000000 0.000034503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314962 RMS 0.000095713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203750 RMS 0.000040895 Search for a local minimum. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.71D-06 DEPred=-2.19D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-03 DXNew= 1.4270D+00 1.0687D-02 Trust test= 1.24D+00 RLast= 3.56D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02682 0.02779 0.02805 0.02805 0.02807 Eigenvalues --- 0.02811 0.02811 0.02815 0.02820 0.02831 Eigenvalues --- 0.02857 0.02858 0.02860 0.02862 0.02866 Eigenvalues --- 0.02867 0.02886 0.02900 0.02903 0.15853 Eigenvalues --- 0.15972 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.20996 0.22000 0.22003 Eigenvalues --- 0.22615 0.23628 0.24501 0.24538 0.25000 Eigenvalues --- 0.25000 0.29359 0.33256 0.33256 0.33258 Eigenvalues --- 0.33285 0.33295 0.33344 0.33351 0.36609 Eigenvalues --- 0.44370 0.44519 0.50529 0.50839 0.51893 Eigenvalues --- 0.52518 0.53089 0.55468 0.55725 0.56015 Eigenvalues --- 0.56886 0.57100 0.57268 0.57356 0.98100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.35017978D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43060 -0.46095 0.03036 Iteration 1 RMS(Cart)= 0.00016719 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28947 -0.00002 -0.00012 0.00002 -0.00010 2.28938 R2 2.83121 0.00003 0.00023 -0.00001 0.00023 2.83143 R3 2.83121 0.00003 0.00023 -0.00001 0.00023 2.83143 R4 2.65479 -0.00020 -0.00042 -0.00017 -0.00060 2.65420 R5 2.61186 0.00011 0.00016 0.00009 0.00025 2.61211 R6 2.80080 -0.00012 -0.00003 -0.00022 -0.00025 2.80055 R7 2.61764 0.00013 0.00019 0.00009 0.00029 2.61793 R8 2.65479 -0.00020 -0.00042 -0.00017 -0.00060 2.65420 R9 2.61764 0.00013 0.00019 0.00009 0.00029 2.61793 R10 2.61186 0.00011 0.00016 0.00009 0.00025 2.61211 R11 2.63917 0.00002 0.00021 -0.00014 0.00006 2.63924 R12 2.04773 -0.00005 -0.00019 0.00003 -0.00015 2.04758 R13 2.63219 0.00009 0.00016 0.00007 0.00023 2.63242 R14 2.04694 -0.00004 -0.00020 0.00008 -0.00013 2.04681 R15 2.64291 -0.00001 0.00009 -0.00011 -0.00002 2.64289 R16 2.04800 -0.00004 -0.00022 0.00009 -0.00013 2.04787 R17 2.04789 -0.00004 -0.00014 0.00001 -0.00012 2.04777 R18 2.64291 -0.00001 0.00009 -0.00011 -0.00002 2.64289 R19 2.04789 -0.00004 -0.00014 0.00001 -0.00012 2.04777 R20 2.63219 0.00009 0.00016 0.00007 0.00023 2.63242 R21 2.04800 -0.00004 -0.00022 0.00009 -0.00013 2.04787 R22 2.63917 0.00002 0.00021 -0.00014 0.00006 2.63924 R23 2.04694 -0.00004 -0.00020 0.00008 -0.00013 2.04681 R24 2.04773 -0.00005 -0.00019 0.00003 -0.00015 2.04758 A1 2.22536 0.00002 0.00009 -0.00000 0.00009 2.22545 A2 2.22536 0.00002 0.00009 -0.00000 0.00009 2.22545 A3 1.83246 -0.00004 -0.00019 0.00001 -0.00018 1.83228 A4 1.90118 -0.00002 0.00003 -0.00007 -0.00005 1.90114 A5 2.25818 -0.00001 -0.00005 -0.00004 -0.00009 2.25809 A6 2.12382 0.00004 0.00003 0.00011 0.00014 2.12396 A7 1.89497 0.00004 0.00007 0.00007 0.00014 1.89511 A8 2.09411 0.00000 0.00007 -0.00004 0.00003 2.09414 A9 2.29410 -0.00005 -0.00014 -0.00002 -0.00016 2.29394 A10 1.89497 0.00004 0.00007 0.00007 0.00014 1.89511 A11 2.29410 -0.00005 -0.00014 -0.00002 -0.00016 2.29394 A12 2.09411 0.00000 0.00007 -0.00004 0.00003 2.09414 A13 1.90118 -0.00002 0.00003 -0.00007 -0.00005 1.90114 A14 2.25818 -0.00001 -0.00005 -0.00004 -0.00009 2.25809 A15 2.12382 0.00004 0.00003 0.00011 0.00014 2.12396 A16 2.06450 -0.00001 0.00002 -0.00007 -0.00005 2.06445 A17 2.09996 -0.00001 -0.00008 0.00004 -0.00003 2.09992 A18 2.11873 0.00001 0.00006 0.00003 0.00008 2.11881 A19 2.09964 -0.00003 -0.00007 -0.00002 -0.00008 2.09956 A20 2.09454 0.00001 0.00004 -0.00001 0.00003 2.09457 A21 2.08901 0.00001 0.00003 0.00002 0.00005 2.08906 A22 2.11630 -0.00001 -0.00008 0.00007 -0.00001 2.11629 A23 2.08395 0.00001 0.00012 -0.00006 0.00006 2.08401 A24 2.08293 0.00000 -0.00004 -0.00001 -0.00005 2.08288 A25 2.06800 0.00000 0.00003 -0.00005 -0.00002 2.06798 A26 2.11905 -0.00000 0.00003 -0.00001 0.00003 2.11908 A27 2.09614 -0.00000 -0.00006 0.00006 -0.00000 2.09613 A28 2.06800 0.00000 0.00003 -0.00005 -0.00002 2.06798 A29 2.11905 -0.00000 0.00003 -0.00001 0.00003 2.11908 A30 2.09614 -0.00000 -0.00006 0.00006 -0.00000 2.09613 A31 2.11630 -0.00001 -0.00008 0.00007 -0.00001 2.11629 A32 2.08293 0.00000 -0.00004 -0.00001 -0.00005 2.08288 A33 2.08395 0.00001 0.00012 -0.00006 0.00006 2.08401 A34 2.09964 -0.00003 -0.00007 -0.00002 -0.00008 2.09956 A35 2.08901 0.00001 0.00003 0.00002 0.00005 2.08906 A36 2.09454 0.00001 0.00004 -0.00001 0.00003 2.09457 A37 2.06450 -0.00001 0.00002 -0.00007 -0.00005 2.06445 A38 2.09996 -0.00001 -0.00008 0.00004 -0.00003 2.09992 A39 2.11873 0.00001 0.00006 0.00003 0.00008 2.11881 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D42 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D46 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D51 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D53 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D55 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D59 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-2.655649D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2115 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4982 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4982 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4049 -DE/DX = -0.0002 ! ! R5 R(3,18) 1.3821 -DE/DX = 0.0001 ! ! R6 R(4,5) 1.4821 -DE/DX = -0.0001 ! ! R7 R(4,15) 1.3852 -DE/DX = 0.0001 ! ! R8 R(5,6) 1.4049 -DE/DX = -0.0002 ! ! R9 R(5,10) 1.3852 -DE/DX = 0.0001 ! ! R10 R(6,7) 1.3821 -DE/DX = 0.0001 ! ! R11 R(7,8) 1.3966 -DE/DX = 0.0 ! ! R12 R(7,14) 1.0836 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3929 -DE/DX = 0.0001 ! ! R14 R(8,13) 1.0832 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3986 -DE/DX = 0.0 ! ! R16 R(9,12) 1.0838 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0837 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3986 -DE/DX = 0.0 ! ! R19 R(15,22) 1.0837 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3929 -DE/DX = 0.0001 ! ! R21 R(16,21) 1.0838 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3966 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0832 -DE/DX = 0.0 ! ! R24 R(18,19) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.5039 -DE/DX = 0.0 ! ! A2 A(2,1,6) 127.5039 -DE/DX = 0.0 ! ! A3 A(3,1,6) 104.9922 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.9299 -DE/DX = 0.0 ! ! A5 A(1,3,18) 129.3843 -DE/DX = 0.0 ! ! A6 A(4,3,18) 121.6859 -DE/DX = 0.0 ! ! A7 A(3,4,5) 108.574 -DE/DX = 0.0 ! ! A8 A(3,4,15) 119.9836 -DE/DX = 0.0 ! ! A9 A(5,4,15) 131.4424 -DE/DX = 0.0 ! ! A10 A(4,5,6) 108.574 -DE/DX = 0.0 ! ! A11 A(4,5,10) 131.4424 -DE/DX = 0.0 ! ! A12 A(6,5,10) 119.9836 -DE/DX = 0.0 ! ! A13 A(1,6,5) 108.9299 -DE/DX = 0.0 ! ! A14 A(1,6,7) 129.3843 -DE/DX = 0.0 ! ! A15 A(5,6,7) 121.6859 -DE/DX = 0.0 ! ! A16 A(6,7,8) 118.2871 -DE/DX = 0.0 ! ! A17 A(6,7,14) 120.3187 -DE/DX = 0.0 ! ! A18 A(8,7,14) 121.3942 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.3007 -DE/DX = 0.0 ! ! A20 A(7,8,13) 120.0081 -DE/DX = 0.0 ! ! A21 A(9,8,13) 119.6913 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.2552 -DE/DX = 0.0 ! ! A23 A(8,9,12) 119.4017 -DE/DX = 0.0 ! ! A24 A(10,9,12) 119.3431 -DE/DX = 0.0 ! ! A25 A(5,10,9) 118.4876 -DE/DX = 0.0 ! ! A26 A(5,10,11) 121.4126 -DE/DX = 0.0 ! ! A27 A(9,10,11) 120.0998 -DE/DX = 0.0 ! ! A28 A(4,15,16) 118.4876 -DE/DX = 0.0 ! ! A29 A(4,15,22) 121.4126 -DE/DX = 0.0 ! ! A30 A(16,15,22) 120.0998 -DE/DX = 0.0 ! ! A31 A(15,16,17) 121.2552 -DE/DX = 0.0 ! ! A32 A(15,16,21) 119.3431 -DE/DX = 0.0 ! ! A33 A(17,16,21) 119.4017 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.3007 -DE/DX = 0.0 ! ! A35 A(16,17,20) 119.6913 -DE/DX = 0.0 ! ! A36 A(18,17,20) 120.0081 -DE/DX = 0.0 ! ! A37 A(3,18,17) 118.2871 -DE/DX = 0.0 ! ! A38 A(3,18,19) 120.3187 -DE/DX = 0.0 ! ! A39 A(17,18,19) 121.3942 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,18) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,18) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,4,15) 180.0 -DE/DX = 0.0 ! ! D11 D(18,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(18,3,4,15) 0.0 -DE/DX = 0.0 ! ! D13 D(1,3,18,17) 180.0 -DE/DX = 0.0 ! ! D14 D(1,3,18,19) 0.0 -DE/DX = 0.0 ! ! D15 D(4,3,18,17) 0.0 -DE/DX = 0.0 ! ! D16 D(4,3,18,19) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(15,4,5,10) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,15,16) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,15,22) 180.0 -DE/DX = 0.0 ! ! D23 D(5,4,15,16) 180.0 -DE/DX = 0.0 ! ! D24 D(5,4,15,22) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,10,9) 180.0 -DE/DX = 0.0 ! ! D30 D(4,5,10,11) 0.0 -DE/DX = 0.0 ! ! D31 D(6,5,10,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,5,10,11) 180.0 -DE/DX = 0.0 ! ! D33 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D34 D(1,6,7,14) 0.0 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D36 D(5,6,7,14) 180.0 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D38 D(6,7,8,13) 180.0 -DE/DX = 0.0 ! ! D39 D(14,7,8,9) 180.0 -DE/DX = 0.0 ! ! D40 D(14,7,8,13) 0.0 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) 180.0 -DE/DX = 0.0 ! ! D43 D(13,8,9,10) 180.0 -DE/DX = 0.0 ! ! D44 D(13,8,9,12) 0.0 -DE/DX = 0.0 ! ! D45 D(8,9,10,5) 0.0 -DE/DX = 0.0 ! ! D46 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D47 D(12,9,10,5) 180.0 -DE/DX = 0.0 ! ! D48 D(12,9,10,11) 0.0 -DE/DX = 0.0 ! ! D49 D(4,15,16,17) 0.0 -DE/DX = 0.0 ! ! D50 D(4,15,16,21) -180.0 -DE/DX = 0.0 ! ! D51 D(22,15,16,17) 180.0 -DE/DX = 0.0 ! ! D52 D(22,15,16,21) 0.0 -DE/DX = 0.0 ! ! D53 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D54 D(15,16,17,20) 180.0 -DE/DX = 0.0 ! ! D55 D(21,16,17,18) 180.0 -DE/DX = 0.0 ! ! D56 D(21,16,17,20) 0.0 -DE/DX = 0.0 ! ! D57 D(16,17,18,3) 0.0 -DE/DX = 0.0 ! ! D58 D(16,17,18,19) -180.0 -DE/DX = 0.0 ! ! D59 D(20,17,18,3) 180.0 -DE/DX = 0.0 ! ! D60 D(20,17,18,19) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.144297 2 8 0 0.000000 0.000000 1.355834 3 6 0 1.188548 -0.000000 -0.767837 4 6 0 0.741060 -0.000000 -2.099517 5 6 0 -0.741060 -0.000000 -2.099517 6 6 0 -1.188548 -0.000000 -0.767837 7 6 0 -2.534651 -0.000000 -0.454296 8 6 0 -3.458214 -0.000000 -1.501911 9 6 0 -3.020847 -0.000000 -2.824357 10 6 0 -1.657876 -0.000000 -3.137891 11 1 0 -1.338412 -0.000000 -4.173432 12 1 0 -3.750197 -0.000000 -3.625962 13 1 0 -4.520070 -0.000000 -1.287979 14 1 0 -2.855208 -0.000000 0.580819 15 6 0 1.657876 -0.000000 -3.137891 16 6 0 3.020847 -0.000000 -2.824357 17 6 0 3.458214 0.000000 -1.501911 18 6 0 2.534651 0.000000 -0.454296 19 1 0 2.855208 0.000000 0.580819 20 1 0 4.520070 0.000000 -1.287979 21 1 0 3.750197 -0.000000 -3.625962 22 1 0 1.338412 -0.000000 -4.173432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211536 0.000000 3 C 1.498211 2.433644 0.000000 4 C 2.363022 3.533924 1.404855 0.000000 5 C 2.363022 3.533924 2.344517 1.482119 0.000000 6 C 1.498211 2.433644 2.377096 2.344517 1.404855 7 C 2.604375 3.114647 3.736378 3.665656 2.433870 8 C 3.830045 4.486195 4.704388 4.241584 2.782097 9 C 4.235378 5.157471 4.684899 3.831101 2.392242 10 C 3.677134 4.789792 3.703956 2.614022 1.385198 11 H 4.520413 5.688947 4.240708 2.936890 2.158229 12 H 5.317785 6.235564 5.706145 4.743567 3.374158 13 H 4.741566 5.236485 5.732266 5.323352 3.865167 14 H 2.888385 2.958524 4.262726 4.485236 3.413770 15 C 3.677134 4.789792 2.416076 1.385198 2.614022 16 C 4.235378 5.157471 2.754377 2.392242 3.831101 17 C 3.830045 4.486195 2.385424 2.782097 4.241584 18 C 2.604375 3.114647 1.382137 2.433870 3.665656 19 H 2.888385 2.958524 2.143975 3.413770 4.485236 20 H 4.741566 5.236485 3.371882 3.865167 5.323352 21 H 5.317785 6.235564 3.838089 3.374158 4.743567 22 H 4.520413 5.688947 3.408891 2.158229 2.936890 6 7 8 9 10 6 C 0.000000 7 C 1.382137 0.000000 8 C 2.385424 1.396591 0.000000 9 C 2.754377 2.419416 1.392894 0.000000 10 C 2.416076 2.823193 2.432622 1.398568 0.000000 11 H 3.408891 3.906784 3.410365 2.156523 1.083699 12 H 3.838089 3.396618 2.144026 1.083754 2.148493 13 H 3.371882 2.153350 1.083192 2.146655 3.407980 14 H 2.143975 1.083614 2.168266 3.409201 3.906713 15 C 3.703956 4.977848 5.371295 4.689217 3.315752 16 C 4.684899 6.039930 6.612647 6.041694 4.689217 17 C 4.704388 6.083743 6.916428 6.612647 5.371295 18 C 3.736378 5.069302 6.083743 6.039930 4.977848 19 H 4.262726 5.488356 6.648087 6.791410 5.847797 20 H 5.732266 7.103810 7.981152 7.695836 6.448968 21 H 5.706145 7.039800 7.514838 6.818329 5.430053 22 H 4.240708 5.369599 5.490414 4.563238 3.170187 11 12 13 14 15 11 H 0.000000 12 H 2.473142 0.000000 13 H 4.295205 2.461477 0.000000 14 H 4.990347 4.300931 2.502832 0.000000 15 C 3.170187 5.430053 6.448968 5.847797 0.000000 16 C 4.563238 6.818329 7.695836 6.791410 1.398568 17 C 5.490414 7.514838 7.981152 6.648087 2.432622 18 C 5.369599 7.039800 7.103810 5.488356 2.823193 19 H 6.339507 7.831244 7.608360 5.710417 3.906713 20 H 6.530517 8.594387 9.040140 7.608360 3.407980 21 H 5.117975 7.500395 8.594387 7.831244 2.148493 22 H 2.676824 5.117975 6.530517 6.339507 1.083699 16 17 18 19 20 16 C 0.000000 17 C 1.392894 0.000000 18 C 2.419416 1.396591 0.000000 19 H 3.409201 2.168266 1.083614 0.000000 20 H 2.146655 1.083192 2.153350 2.502832 0.000000 21 H 1.083754 2.144026 3.396618 4.300931 2.461477 22 H 2.156523 3.410365 3.906784 4.990347 4.295205 21 22 21 H 0.000000 22 H 2.473142 0.000000 Stoichiometry C13H8O Framework group C2V[C2(CO),SGV(C12H8)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 1.577599 2 8 0 0.000000 -0.000000 2.789135 3 6 0 0.000000 1.188548 0.665465 4 6 0 -0.000000 0.741060 -0.666215 5 6 0 -0.000000 -0.741060 -0.666215 6 6 0 -0.000000 -1.188548 0.665465 7 6 0 0.000000 -2.534651 0.979006 8 6 0 0.000000 -3.458214 -0.068609 9 6 0 0.000000 -3.020847 -1.391055 10 6 0 -0.000000 -1.657876 -1.704589 11 1 0 -0.000000 -1.338412 -2.740130 12 1 0 -0.000000 -3.750197 -2.192660 13 1 0 0.000000 -4.520070 0.145323 14 1 0 0.000000 -2.855208 2.014120 15 6 0 0.000000 1.657876 -1.704589 16 6 0 0.000000 3.020847 -1.391055 17 6 0 0.000000 3.458214 -0.068609 18 6 0 0.000000 2.534651 0.979006 19 1 0 0.000000 2.855208 2.014120 20 1 0 0.000000 4.520070 0.145323 21 1 0 0.000000 3.750197 -2.192660 22 1 0 0.000000 1.338412 -2.740130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4533088 0.5857139 0.4174663 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) Virtual (B1) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (B1) (B1) (A2) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12305 -10.26729 -10.20226 -10.20194 -10.19566 Alpha occ. eigenvalues -- -10.19565 -10.19410 -10.19410 -10.19367 -10.19365 Alpha occ. eigenvalues -- -10.19030 -10.19030 -10.18838 -10.18835 -1.05267 Alpha occ. eigenvalues -- -0.90618 -0.86899 -0.81559 -0.78041 -0.76552 Alpha occ. eigenvalues -- -0.73871 -0.68006 -0.64752 -0.60940 -0.59739 Alpha occ. eigenvalues -- -0.57521 -0.52486 -0.52042 -0.49414 -0.46649 Alpha occ. eigenvalues -- -0.46550 -0.45401 -0.44495 -0.44308 -0.44055 Alpha occ. eigenvalues -- -0.43268 -0.38808 -0.38273 -0.38137 -0.37850 Alpha occ. eigenvalues -- -0.36620 -0.35709 -0.30671 -0.27844 -0.27309 Alpha occ. eigenvalues -- -0.26379 -0.24153 Alpha virt. eigenvalues -- -0.09669 -0.05565 -0.01884 -0.00362 0.00527 Alpha virt. eigenvalues -- 0.00826 0.01591 0.02693 0.02834 0.03395 Alpha virt. eigenvalues -- 0.04204 0.04841 0.05229 0.05259 0.06139 Alpha virt. eigenvalues -- 0.06991 0.07031 0.08388 0.08388 0.09637 Alpha virt. eigenvalues -- 0.09784 0.10105 0.11781 0.12466 0.12578 Alpha virt. eigenvalues -- 0.12944 0.13712 0.14025 0.14050 0.14758 Alpha virt. eigenvalues -- 0.14909 0.15081 0.15157 0.15700 0.16797 Alpha virt. eigenvalues -- 0.17590 0.17770 0.18238 0.18277 0.18842 Alpha virt. eigenvalues -- 0.18977 0.19314 0.19780 0.19824 0.20625 Alpha virt. eigenvalues -- 0.20651 0.21149 0.21362 0.21456 0.23157 Alpha virt. eigenvalues -- 0.23712 0.23792 0.24050 0.24819 0.25342 Alpha virt. eigenvalues -- 0.25555 0.26038 0.26784 0.28734 0.28938 Alpha virt. eigenvalues -- 0.29129 0.29707 0.30415 0.30722 0.30974 Alpha virt. eigenvalues -- 0.31274 0.32058 0.32307 0.33455 0.34608 Alpha virt. eigenvalues -- 0.34652 0.34958 0.35389 0.36564 0.38454 Alpha virt. eigenvalues -- 0.41995 0.44451 0.44512 0.45572 0.45805 Alpha virt. eigenvalues -- 0.48183 0.48989 0.49018 0.50499 0.51631 Alpha virt. eigenvalues -- 0.51685 0.51937 0.53042 0.53543 0.54083 Alpha virt. eigenvalues -- 0.54108 0.54143 0.54782 0.54945 0.55282 Alpha virt. eigenvalues -- 0.55413 0.58147 0.58505 0.58655 0.59054 Alpha virt. eigenvalues -- 0.60057 0.61009 0.61506 0.61889 0.62670 Alpha virt. eigenvalues -- 0.63674 0.64111 0.64169 0.64670 0.65383 Alpha virt. eigenvalues -- 0.65575 0.67095 0.69307 0.69735 0.69907 Alpha virt. eigenvalues -- 0.71531 0.71595 0.71945 0.73016 0.73616 Alpha virt. eigenvalues -- 0.74665 0.76134 0.76330 0.76785 0.77587 Alpha virt. eigenvalues -- 0.78106 0.79360 0.79780 0.79796 0.81092 Alpha virt. eigenvalues -- 0.81364 0.81721 0.82921 0.83586 0.84357 Alpha virt. eigenvalues -- 0.85536 0.87378 0.87609 0.87724 0.87947 Alpha virt. eigenvalues -- 0.88707 0.89013 0.90312 0.94102 0.94477 Alpha virt. eigenvalues -- 0.99005 1.01742 1.04271 1.05074 1.05312 Alpha virt. eigenvalues -- 1.05312 1.06655 1.07805 1.08920 1.09531 Alpha virt. eigenvalues -- 1.11743 1.14075 1.16145 1.17135 1.18028 Alpha virt. eigenvalues -- 1.18176 1.18251 1.19612 1.20900 1.21229 Alpha virt. eigenvalues -- 1.21855 1.22327 1.23292 1.27811 1.28354 Alpha virt. eigenvalues -- 1.29470 1.29914 1.30375 1.31493 1.31714 Alpha virt. eigenvalues -- 1.32021 1.32843 1.35238 1.35730 1.37343 Alpha virt. eigenvalues -- 1.38258 1.38577 1.39889 1.40612 1.41520 Alpha virt. eigenvalues -- 1.42826 1.46259 1.47671 1.48831 1.49343 Alpha virt. eigenvalues -- 1.52857 1.54911 1.56541 1.57898 1.59370 Alpha virt. eigenvalues -- 1.60112 1.60367 1.62452 1.67683 1.68445 Alpha virt. eigenvalues -- 1.68780 1.71798 1.72274 1.73034 1.75546 Alpha virt. eigenvalues -- 1.79097 1.79950 1.81124 1.85661 1.87003 Alpha virt. eigenvalues -- 1.88827 1.92988 1.93571 1.95883 1.96472 Alpha virt. eigenvalues -- 1.98182 2.07085 2.10417 2.15459 2.17591 Alpha virt. eigenvalues -- 2.17601 2.19589 2.25321 2.26757 2.31244 Alpha virt. eigenvalues -- 2.31517 2.38695 2.39718 2.54259 2.54588 Alpha virt. eigenvalues -- 2.61816 2.62817 2.62830 2.63923 2.64681 Alpha virt. eigenvalues -- 2.66705 2.67053 2.67990 2.68049 2.68432 Alpha virt. eigenvalues -- 2.72176 2.74393 2.75051 2.75521 2.76176 Alpha virt. eigenvalues -- 2.77353 2.78006 2.78717 2.81924 2.82492 Alpha virt. eigenvalues -- 2.83237 2.87408 2.89793 2.91210 2.93897 Alpha virt. eigenvalues -- 2.93970 2.96974 3.02221 3.04408 3.06065 Alpha virt. eigenvalues -- 3.09606 3.09736 3.12020 3.12808 3.13955 Alpha virt. eigenvalues -- 3.15619 3.15846 3.16556 3.17954 3.18122 Alpha virt. eigenvalues -- 3.21510 3.23872 3.27070 3.27692 3.27946 Alpha virt. eigenvalues -- 3.28229 3.28305 3.30938 3.32663 3.34887 Alpha virt. eigenvalues -- 3.36098 3.36814 3.38900 3.39259 3.39847 Alpha virt. eigenvalues -- 3.39937 3.41577 3.43421 3.47438 3.48462 Alpha virt. eigenvalues -- 3.48854 3.49640 3.49971 3.51547 3.52397 Alpha virt. eigenvalues -- 3.52655 3.54433 3.56311 3.56535 3.57337 Alpha virt. eigenvalues -- 3.58793 3.58866 3.60022 3.60548 3.62913 Alpha virt. eigenvalues -- 3.65678 3.66519 3.68791 3.69398 3.71146 Alpha virt. eigenvalues -- 3.72169 3.74381 3.76195 3.77077 3.77938 Alpha virt. eigenvalues -- 3.78679 3.78840 3.79345 3.81313 3.83444 Alpha virt. eigenvalues -- 3.84474 3.84795 3.87816 3.89213 3.90526 Alpha virt. eigenvalues -- 3.91993 3.93681 3.95700 3.98356 3.99336 Alpha virt. eigenvalues -- 4.01420 4.04610 4.06488 4.06940 4.08223 Alpha virt. eigenvalues -- 4.16917 4.20257 4.28149 4.31201 4.36400 Alpha virt. eigenvalues -- 4.44379 4.48752 4.55264 4.60639 4.63159 Alpha virt. eigenvalues -- 4.72795 4.75351 4.81797 5.00894 5.07821 Alpha virt. eigenvalues -- 5.14332 5.26466 5.30189 5.49503 6.12934 Alpha virt. eigenvalues -- 6.81402 6.87978 7.07025 7.25756 7.31820 Alpha virt. eigenvalues -- 23.57861 23.78828 23.96936 23.98949 24.01976 Alpha virt. eigenvalues -- 24.03296 24.05014 24.07151 24.08674 24.18906 Alpha virt. eigenvalues -- 24.26002 24.33331 24.43926 50.11201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.641152 0.162784 0.168786 0.312207 0.312207 0.168786 2 O 0.162784 8.331298 0.141948 -0.059403 -0.059403 0.141948 3 C 0.168786 0.141948 6.547180 0.081709 -1.161076 0.008144 4 C 0.312207 -0.059403 0.081709 7.393284 1.461516 -1.161076 5 C 0.312207 -0.059403 -1.161076 1.461516 7.393284 0.081709 6 C 0.168786 0.141948 0.008144 -1.161076 0.081709 6.547180 7 C -0.282247 -0.071152 -0.362644 -0.469110 -0.098305 0.472052 8 C -0.058840 -0.018105 -0.096579 -0.036296 -0.045991 -0.286076 9 C 0.010661 -0.000476 0.054793 0.070434 -0.403764 0.019745 10 C -0.147548 -0.017423 -0.651808 -0.950132 -0.078958 0.635240 11 H 0.000440 0.000000 -0.012030 -0.021393 -0.035371 -0.000702 12 H -0.000414 0.000002 -0.000239 0.005058 0.017386 0.000879 13 H 0.001500 0.000158 0.002853 -0.000370 -0.003928 0.015494 14 H -0.012163 0.008768 0.002081 0.012149 0.030280 -0.012254 15 C -0.147548 -0.017423 0.635240 -0.078958 -0.950132 -0.651808 16 C 0.010661 -0.000476 0.019745 -0.403764 0.070434 0.054793 17 C -0.058840 -0.018105 -0.286076 -0.045991 -0.036296 -0.096579 18 C -0.282247 -0.071152 0.472052 -0.098305 -0.469110 -0.362644 19 H -0.012163 0.008768 -0.012254 0.030280 0.012149 0.002081 20 H 0.001500 0.000158 0.015494 -0.003928 -0.000370 0.002853 21 H -0.000414 0.000002 0.000879 0.017386 0.005058 -0.000239 22 H 0.000440 0.000000 -0.000702 -0.035371 -0.021393 -0.012030 7 8 9 10 11 12 1 C -0.282247 -0.058840 0.010661 -0.147548 0.000440 -0.000414 2 O -0.071152 -0.018105 -0.000476 -0.017423 0.000000 0.000002 3 C -0.362644 -0.096579 0.054793 -0.651808 -0.012030 -0.000239 4 C -0.469110 -0.036296 0.070434 -0.950132 -0.021393 0.005058 5 C -0.098305 -0.045991 -0.403764 -0.078958 -0.035371 0.017386 6 C 0.472052 -0.286076 0.019745 0.635240 -0.000702 0.000879 7 C 5.785325 0.711977 -0.157274 0.572537 0.005179 0.005761 8 C 0.711977 5.193487 0.501793 0.034642 0.013714 -0.059779 9 C -0.157274 0.501793 5.428156 0.436271 -0.041188 0.387365 10 C 0.572537 0.034642 0.436271 6.463970 0.408414 -0.020609 11 H 0.005179 0.013714 -0.041188 0.408414 0.581477 -0.006016 12 H 0.005761 -0.059779 0.387365 -0.020609 -0.006016 0.583777 13 H -0.046993 0.413701 -0.048680 0.005264 -0.000398 -0.005931 14 H 0.380192 -0.078438 0.012674 -0.005279 0.000108 -0.000364 15 C -0.109251 0.010987 -0.067783 -0.233613 0.009784 0.001610 16 C 0.036917 0.002961 -0.065138 -0.067783 0.003055 0.000279 17 C -0.036336 -0.005188 0.002961 0.010987 0.000269 -0.000025 18 C -0.301796 -0.036336 0.036917 -0.109251 -0.000398 -0.000093 19 H 0.002764 0.000104 -0.000006 0.001406 -0.000000 0.000000 20 H 0.000300 0.000026 -0.000103 -0.000859 -0.000000 -0.000000 21 H -0.000093 -0.000025 0.000279 0.001610 0.000018 0.000000 22 H -0.000398 0.000269 0.003055 0.009784 0.001923 0.000018 13 14 15 16 17 18 1 C 0.001500 -0.012163 -0.147548 0.010661 -0.058840 -0.282247 2 O 0.000158 0.008768 -0.017423 -0.000476 -0.018105 -0.071152 3 C 0.002853 0.002081 0.635240 0.019745 -0.286076 0.472052 4 C -0.000370 0.012149 -0.078958 -0.403764 -0.045991 -0.098305 5 C -0.003928 0.030280 -0.950132 0.070434 -0.036296 -0.469110 6 C 0.015494 -0.012254 -0.651808 0.054793 -0.096579 -0.362644 7 C -0.046993 0.380192 -0.109251 0.036917 -0.036336 -0.301796 8 C 0.413701 -0.078438 0.010987 0.002961 -0.005188 -0.036336 9 C -0.048680 0.012674 -0.067783 -0.065138 0.002961 0.036917 10 C 0.005264 -0.005279 -0.233613 -0.067783 0.010987 -0.109251 11 H -0.000398 0.000108 0.009784 0.003055 0.000269 -0.000398 12 H -0.005931 -0.000364 0.001610 0.000279 -0.000025 -0.000093 13 H 0.581420 -0.004975 -0.000859 -0.000103 0.000026 0.000300 14 H -0.004975 0.548830 0.001406 -0.000006 0.000104 0.002764 15 C -0.000859 0.001406 6.463970 0.436271 0.034642 0.572537 16 C -0.000103 -0.000006 0.436271 5.428156 0.501793 -0.157274 17 C 0.000026 0.000104 0.034642 0.501793 5.193487 0.711977 18 C 0.000300 0.002764 0.572537 -0.157274 0.711977 5.785325 19 H -0.000000 -0.000005 -0.005279 0.012674 -0.078438 0.380192 20 H -0.000000 -0.000000 0.005264 -0.048680 0.413701 -0.046993 21 H -0.000000 0.000000 -0.020609 0.387365 -0.059779 0.005761 22 H -0.000000 -0.000000 0.408414 -0.041188 0.013714 0.005179 19 20 21 22 1 C -0.012163 0.001500 -0.000414 0.000440 2 O 0.008768 0.000158 0.000002 0.000000 3 C -0.012254 0.015494 0.000879 -0.000702 4 C 0.030280 -0.003928 0.017386 -0.035371 5 C 0.012149 -0.000370 0.005058 -0.021393 6 C 0.002081 0.002853 -0.000239 -0.012030 7 C 0.002764 0.000300 -0.000093 -0.000398 8 C 0.000104 0.000026 -0.000025 0.000269 9 C -0.000006 -0.000103 0.000279 0.003055 10 C 0.001406 -0.000859 0.001610 0.009784 11 H -0.000000 -0.000000 0.000018 0.001923 12 H 0.000000 -0.000000 0.000000 0.000018 13 H -0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000005 -0.000000 0.000000 -0.000000 15 C -0.005279 0.005264 -0.020609 0.408414 16 C 0.012674 -0.048680 0.387365 -0.041188 17 C -0.078438 0.413701 -0.059779 0.013714 18 C 0.380192 -0.046993 0.005761 0.005179 19 H 0.548830 -0.004975 -0.000364 0.000108 20 H -0.004975 0.581420 -0.005931 -0.000398 21 H -0.000364 -0.005931 0.583777 -0.006016 22 H 0.000108 -0.000398 -0.006016 0.581477 Mulliken charges: 1 1 C 0.211299 2 O -0.462716 3 C 0.432503 4 C -0.019927 5 C -0.019927 6 C 0.432503 7 C -0.037404 8 C -0.162008 9 C -0.180693 10 C -0.296865 11 H 0.093115 12 H 0.091335 13 H 0.091522 14 H 0.114130 15 C -0.296865 16 C -0.180693 17 C -0.162008 18 C -0.037404 19 H 0.114130 20 H 0.091522 21 H 0.091335 22 H 0.093115 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.211299 2 O -0.462716 3 C 0.432503 4 C -0.019927 5 C -0.019927 6 C 0.432503 7 C 0.076726 8 C -0.070485 9 C -0.089357 10 C -0.203750 15 C -0.203750 16 C -0.089357 17 C -0.070485 18 C 0.076726 Electronic spatial extent (au): = 2550.0380 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.5655 Tot= 3.5655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.6827 YY= -64.9349 ZZ= -82.5226 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3026 YY= 12.4451 ZZ= -5.1425 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -41.1306 XYY= -0.0000 XXY= 0.0000 XXZ= 7.5616 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.8497 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.9832 YYYY= -2165.9860 ZZZZ= -1040.9379 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -477.4468 XXZZ= -189.8460 YYZZ= -510.9859 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.778384462661D+02 E-N=-2.894113022173D+03 KE= 5.732173331377D+02 Symmetry A1 KE= 3.275254321971D+02 Symmetry A2 KE= 6.658940607436D+00 Symmetry B1 KE= 1.000049247488D+01 Symmetry B2 KE= 2.290324678583D+02 B after Tr= 0.000000 0.000000 -0.032845 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 C,4,B4,3,A3,1,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 H,10,B10,9,A9,8,D8,0 H,9,B11,8,A10,7,D9,0 H,8,B12,7,A11,6,D10,0 H,7,B13,6,A12,5,D11,0 C,4,B14,3,A13,1,D12,0 C,15,B15,4,A14,3,D13,0 C,16,B16,15,A15,4,D14,0 C,3,B17,1,A16,2,D15,0 H,18,B18,3,A17,1,D16,0 H,17,B19,18,A18,3,D17,0 H,16,B20,17,A19,18,D18,0 H,15,B21,16,A20,17,D19,0 Variables: B1=1.21153627 B2=1.49821055 B3=1.40485526 B4=1.48211932 B5=1.40485526 B6=1.38213653 B7=1.39659058 B8=1.39289391 B9=1.39856837 B10=1.08369852 B11=1.08375386 B12=1.08319196 B13=1.0836136 B14=1.38519769 B15=1.39856837 B16=1.39289391 B17=1.38213653 B18=1.0836136 B19=1.08319196 B20=1.08375386 B21=1.08369852 A1=127.50391041 A2=108.92986629 A3=108.57404412 A4=108.57404412 A5=121.68586636 A6=118.28713803 A7=120.30065504 A8=121.25517781 A9=120.09978041 A10=119.40173033 A11=120.00808516 A12=120.31868062 A13=119.98355095 A14=118.48761181 A15=121.25517781 A16=129.38426736 A17=120.31868062 A18=120.00808516 A19=119.40173033 A20=120.09978041 D1=180. D2=0. D3=0. D4=180. D5=0. D6=0. D7=0. D8=180. D9=180. D10=180. D11=180. D12=180. D13=0. D14=0. D15=0. D16=0. D17=180. D18=180. D19=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C13H8O1\BESSELMAN\25-De c-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C13H8O UW -Bootcamp 9-fluorenone\\0,1\C,0.0000000005,-0.0000000152,0.1442973596\ O,0.0000000008,0.0000000042,1.3558336331\C,1.1885480978,-0.0000000088, -0.7678365586\C,0.7410596589,-0.000000038,-2.0995168534\C,-0.741059659 ,-0.000000064,-2.0995168531\C,-1.1885480973,-0.0000000506,-0.767836558 \C,-2.5346511977,-0.0000000692,-0.454295748\C,-3.4582141065,-0.0000001 022,-1.5019105589\C,-3.0208470481,-0.0000001156,-2.824356588\C,-1.6578 760867,-0.0000000967,-3.1378907196\H,-1.3384118411,-0.0000001076,-4.17 3431678\H,-3.7501973698,-0.0000001412,-3.6259615684\H,-4.5200700439,-0 .0000001174,-1.2879788249\H,-2.8552083685,-0.0000000583,0.580818511\C, 1.6578760861,-0.0000000384,-3.1378907204\C,3.0208470476,-0.0000000095, -2.8243565894\C,3.4582141067,0.0000000193,-1.5019105605\C,2.5346511984 ,0.0000000198,-0.4542957492\H,2.8552083696,0.000000042,0.5808185096\H, 4.5200700442,0.0000000414,-1.2879788271\H,3.750197369,-0.0000000095,-3 .6259615702\H,1.33841184,-0.0000000606,-4.1734316787\\Version=ES64L-G1 6RevC.01\State=1-A1\HF=-575.5967544\RMSD=6.355e-09\RMSF=9.571e-05\Dipo le=0.,0.,-1.4027825\Quadrupole=9.2526336,-5.4293056,-3.823328,0.000000 3,0.,0.\PG=C02V [C2(C1O1),SGV(C12H8)]\\@ The archive entry for this job was punched. THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 1 hours 40 minutes 56.9 seconds. Elapsed time: 0 days 0 hours 8 minutes 27.0 seconds. File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 05:51:31 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/672870/Gau-21030.chk" ------------------------------- C13H8O UW-Bootcamp 9-fluorenone ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000000005,-0.0000000152,0.1442973596 O,0,0.0000000008,0.0000000042,1.3558336331 C,0,1.1885480978,-0.0000000088,-0.7678365586 C,0,0.7410596589,-0.000000038,-2.0995168534 C,0,-0.741059659,-0.000000064,-2.0995168531 C,0,-1.1885480973,-0.0000000506,-0.767836558 C,0,-2.5346511977,-0.0000000692,-0.454295748 C,0,-3.4582141065,-0.0000001022,-1.5019105589 C,0,-3.0208470481,-0.0000001156,-2.824356588 C,0,-1.6578760867,-0.0000000967,-3.1378907196 H,0,-1.3384118411,-0.0000001076,-4.173431678 H,0,-3.7501973698,-0.0000001412,-3.6259615684 H,0,-4.5200700439,-0.0000001174,-1.2879788249 H,0,-2.8552083685,-0.0000000583,0.580818511 C,0,1.6578760861,-0.0000000384,-3.1378907204 C,0,3.0208470476,-0.0000000095,-2.8243565894 C,0,3.4582141067,0.0000000193,-1.5019105605 C,0,2.5346511984,0.0000000198,-0.4542957492 H,0,2.8552083696,0.000000042,0.5808185096 H,0,4.5200700442,0.0000000414,-1.2879788271 H,0,3.750197369,-0.0000000095,-3.6259615702 H,0,1.33841184,-0.0000000606,-4.1734316787 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2115 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4982 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4982 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4049 calculate D2E/DX2 analytically ! ! R5 R(3,18) 1.3821 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.4821 calculate D2E/DX2 analytically ! ! R7 R(4,15) 1.3852 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4049 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.3852 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3821 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3966 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.0836 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(8,13) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3986 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3986 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.0838 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3966 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0832 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.0836 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.5039 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 127.5039 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 104.9922 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 108.9299 calculate D2E/DX2 analytically ! ! A5 A(1,3,18) 129.3843 calculate D2E/DX2 analytically ! ! A6 A(4,3,18) 121.6859 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 108.574 calculate D2E/DX2 analytically ! ! A8 A(3,4,15) 119.9836 calculate D2E/DX2 analytically ! ! A9 A(5,4,15) 131.4424 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 108.574 calculate D2E/DX2 analytically ! ! A11 A(4,5,10) 131.4424 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 119.9836 calculate D2E/DX2 analytically ! ! A13 A(1,6,5) 108.9299 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 129.3843 calculate D2E/DX2 analytically ! ! A15 A(5,6,7) 121.6859 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 118.2871 calculate D2E/DX2 analytically ! ! A17 A(6,7,14) 120.3187 calculate D2E/DX2 analytically ! ! A18 A(8,7,14) 121.3942 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 120.3007 calculate D2E/DX2 analytically ! ! A20 A(7,8,13) 120.0081 calculate D2E/DX2 analytically ! ! A21 A(9,8,13) 119.6913 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 121.2552 calculate D2E/DX2 analytically ! ! A23 A(8,9,12) 119.4017 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 119.3431 calculate D2E/DX2 analytically ! ! A25 A(5,10,9) 118.4876 calculate D2E/DX2 analytically ! ! A26 A(5,10,11) 121.4126 calculate D2E/DX2 analytically ! ! A27 A(9,10,11) 120.0998 calculate D2E/DX2 analytically ! ! A28 A(4,15,16) 118.4876 calculate D2E/DX2 analytically ! ! A29 A(4,15,22) 121.4126 calculate D2E/DX2 analytically ! ! A30 A(16,15,22) 120.0998 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 121.2552 calculate D2E/DX2 analytically ! ! A32 A(15,16,21) 119.3431 calculate D2E/DX2 analytically ! ! A33 A(17,16,21) 119.4017 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.3007 calculate D2E/DX2 analytically ! ! A35 A(16,17,20) 119.6913 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 120.0081 calculate D2E/DX2 analytically ! ! A37 A(3,18,17) 118.2871 calculate D2E/DX2 analytically ! ! A38 A(3,18,19) 120.3187 calculate D2E/DX2 analytically ! ! A39 A(17,18,19) 121.3942 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,18) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,18) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D11 D(18,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(18,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,3,18,17) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,3,18,19) 0.0 calculate D2E/DX2 analytically ! ! D15 D(4,3,18,17) 0.0 calculate D2E/DX2 analytically ! ! D16 D(4,3,18,19) 180.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D19 D(15,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(15,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,15,16) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,15,22) 180.0 calculate D2E/DX2 analytically ! ! D23 D(5,4,15,16) 180.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,15,22) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(10,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,10,9) 180.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,10,11) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,5,10,9) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,5,10,11) 180.0 calculate D2E/DX2 analytically ! ! D33 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D34 D(1,6,7,14) 0.0 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,14) 180.0 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,13) -180.0 calculate D2E/DX2 analytically ! ! D39 D(14,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D40 D(14,7,8,13) 0.0 calculate D2E/DX2 analytically ! ! D41 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D42 D(7,8,9,12) 180.0 calculate D2E/DX2 analytically ! ! D43 D(13,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D44 D(13,8,9,12) 0.0 calculate D2E/DX2 analytically ! ! D45 D(8,9,10,5) 0.0 calculate D2E/DX2 analytically ! ! D46 D(8,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D47 D(12,9,10,5) 180.0 calculate D2E/DX2 analytically ! ! D48 D(12,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D49 D(4,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D50 D(4,15,16,21) -180.0 calculate D2E/DX2 analytically ! ! D51 D(22,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D52 D(22,15,16,21) 0.0 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D54 D(15,16,17,20) 180.0 calculate D2E/DX2 analytically ! ! D55 D(21,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D56 D(21,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,3) 0.0 calculate D2E/DX2 analytically ! ! D58 D(16,17,18,19) -180.0 calculate D2E/DX2 analytically ! ! D59 D(20,17,18,3) 180.0 calculate D2E/DX2 analytically ! ! D60 D(20,17,18,19) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.144297 2 8 0 0.000000 0.000000 1.355834 3 6 0 1.188548 -0.000000 -0.767837 4 6 0 0.741060 -0.000000 -2.099517 5 6 0 -0.741060 -0.000000 -2.099517 6 6 0 -1.188548 -0.000000 -0.767837 7 6 0 -2.534651 -0.000000 -0.454296 8 6 0 -3.458214 -0.000000 -1.501911 9 6 0 -3.020847 -0.000000 -2.824357 10 6 0 -1.657876 -0.000000 -3.137891 11 1 0 -1.338412 -0.000000 -4.173432 12 1 0 -3.750197 -0.000000 -3.625962 13 1 0 -4.520070 -0.000000 -1.287979 14 1 0 -2.855208 -0.000000 0.580819 15 6 0 1.657876 -0.000000 -3.137891 16 6 0 3.020847 -0.000000 -2.824357 17 6 0 3.458214 0.000000 -1.501911 18 6 0 2.534651 0.000000 -0.454296 19 1 0 2.855208 0.000000 0.580819 20 1 0 4.520070 0.000000 -1.287979 21 1 0 3.750197 -0.000000 -3.625962 22 1 0 1.338412 -0.000000 -4.173432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211536 0.000000 3 C 1.498211 2.433644 0.000000 4 C 2.363022 3.533924 1.404855 0.000000 5 C 2.363022 3.533924 2.344517 1.482119 0.000000 6 C 1.498211 2.433644 2.377096 2.344517 1.404855 7 C 2.604375 3.114647 3.736378 3.665656 2.433870 8 C 3.830045 4.486195 4.704388 4.241584 2.782097 9 C 4.235378 5.157471 4.684899 3.831101 2.392242 10 C 3.677134 4.789792 3.703956 2.614022 1.385198 11 H 4.520413 5.688947 4.240708 2.936890 2.158229 12 H 5.317785 6.235564 5.706145 4.743567 3.374158 13 H 4.741566 5.236485 5.732266 5.323352 3.865167 14 H 2.888385 2.958524 4.262726 4.485236 3.413770 15 C 3.677134 4.789792 2.416076 1.385198 2.614022 16 C 4.235378 5.157471 2.754377 2.392242 3.831101 17 C 3.830045 4.486195 2.385424 2.782097 4.241584 18 C 2.604375 3.114647 1.382137 2.433870 3.665656 19 H 2.888385 2.958524 2.143975 3.413770 4.485236 20 H 4.741566 5.236485 3.371882 3.865167 5.323352 21 H 5.317785 6.235564 3.838089 3.374158 4.743567 22 H 4.520413 5.688947 3.408891 2.158229 2.936890 6 7 8 9 10 6 C 0.000000 7 C 1.382137 0.000000 8 C 2.385424 1.396591 0.000000 9 C 2.754377 2.419416 1.392894 0.000000 10 C 2.416076 2.823193 2.432622 1.398568 0.000000 11 H 3.408891 3.906784 3.410365 2.156523 1.083699 12 H 3.838089 3.396618 2.144026 1.083754 2.148493 13 H 3.371882 2.153350 1.083192 2.146655 3.407980 14 H 2.143975 1.083614 2.168266 3.409201 3.906713 15 C 3.703956 4.977848 5.371295 4.689217 3.315752 16 C 4.684899 6.039930 6.612647 6.041694 4.689217 17 C 4.704388 6.083743 6.916428 6.612647 5.371295 18 C 3.736378 5.069302 6.083743 6.039930 4.977848 19 H 4.262726 5.488356 6.648087 6.791410 5.847797 20 H 5.732266 7.103810 7.981152 7.695836 6.448968 21 H 5.706145 7.039800 7.514838 6.818329 5.430053 22 H 4.240708 5.369599 5.490414 4.563238 3.170187 11 12 13 14 15 11 H 0.000000 12 H 2.473142 0.000000 13 H 4.295205 2.461477 0.000000 14 H 4.990347 4.300931 2.502832 0.000000 15 C 3.170187 5.430053 6.448968 5.847797 0.000000 16 C 4.563238 6.818329 7.695836 6.791410 1.398568 17 C 5.490414 7.514838 7.981152 6.648087 2.432622 18 C 5.369599 7.039800 7.103810 5.488356 2.823193 19 H 6.339507 7.831244 7.608360 5.710417 3.906713 20 H 6.530517 8.594387 9.040140 7.608360 3.407980 21 H 5.117975 7.500395 8.594387 7.831244 2.148493 22 H 2.676824 5.117975 6.530517 6.339507 1.083699 16 17 18 19 20 16 C 0.000000 17 C 1.392894 0.000000 18 C 2.419416 1.396591 0.000000 19 H 3.409201 2.168266 1.083614 0.000000 20 H 2.146655 1.083192 2.153350 2.502832 0.000000 21 H 1.083754 2.144026 3.396618 4.300931 2.461477 22 H 2.156523 3.410365 3.906784 4.990347 4.295205 21 22 21 H 0.000000 22 H 2.473142 0.000000 Stoichiometry C13H8O Framework group C2V[C2(CO),SGV(C12H8)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.577599 2 8 0 0.000000 0.000000 2.789135 3 6 0 0.000000 1.188548 0.665465 4 6 0 -0.000000 0.741060 -0.666215 5 6 0 -0.000000 -0.741060 -0.666215 6 6 0 -0.000000 -1.188548 0.665465 7 6 0 0.000000 -2.534651 0.979006 8 6 0 -0.000000 -3.458214 -0.068609 9 6 0 -0.000000 -3.020847 -1.391055 10 6 0 -0.000000 -1.657876 -1.704589 11 1 0 -0.000000 -1.338412 -2.740130 12 1 0 -0.000000 -3.750197 -2.192660 13 1 0 0.000000 -4.520070 0.145323 14 1 0 0.000000 -2.855208 2.014120 15 6 0 0.000000 1.657876 -1.704589 16 6 0 0.000000 3.020847 -1.391055 17 6 0 0.000000 3.458214 -0.068609 18 6 0 0.000000 2.534651 0.979006 19 1 0 0.000000 2.855208 2.014120 20 1 0 0.000000 4.520070 0.145323 21 1 0 0.000000 3.750197 -2.192660 22 1 0 0.000000 1.338412 -2.740130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4533088 0.5857139 0.4174663 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A1 symmetry. There are 56 symmetry adapted cartesian basis functions of A2 symmetry. There are 64 symmetry adapted cartesian basis functions of B1 symmetry. There are 158 symmetry adapted cartesian basis functions of B2 symmetry. There are 160 symmetry adapted basis functions of A1 symmetry. There are 56 symmetry adapted basis functions of A2 symmetry. There are 64 symmetry adapted basis functions of B1 symmetry. There are 146 symmetry adapted basis functions of B2 symmetry. 426 basis functions, 652 primitive gaussians, 454 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.8384462661 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 426 RedAO= T EigKep= 1.69D-06 NBF= 160 56 64 146 NBsUse= 421 1.00D-06 EigRej= 9.74D-07 NBFU= 158 56 64 143 Initial guess from the checkpoint file: "/scratch/webmo-13362/672870/Gau-21030.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 (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) Virtual (B1) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (B1) (B1) (A2) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) 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) = -575.596754423 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 421 NBasis= 426 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 0.13602110D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 4.51D-14 2.56D-09 XBig12= 3.56D+02 1.22D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.51D-14 2.56D-09 XBig12= 9.25D+01 1.48D+00. 39 vectors produced by pass 2 Test12= 4.51D-14 2.56D-09 XBig12= 5.51D+00 2.76D-01. 39 vectors produced by pass 3 Test12= 4.51D-14 2.56D-09 XBig12= 1.20D-01 4.39D-02. 39 vectors produced by pass 4 Test12= 4.51D-14 2.56D-09 XBig12= 1.64D-03 5.94D-03. 39 vectors produced by pass 5 Test12= 4.51D-14 2.56D-09 XBig12= 9.93D-06 2.72D-04. 29 vectors produced by pass 6 Test12= 4.51D-14 2.56D-09 XBig12= 3.08D-08 1.53D-05. 11 vectors produced by pass 7 Test12= 4.51D-14 2.56D-09 XBig12= 7.06D-11 9.46D-07. 3 vectors produced by pass 8 Test12= 4.51D-14 2.56D-09 XBig12= 1.74D-13 4.09D-08. InvSVY: IOpt=1 It= 1 EMax= 6.36D-15 Solved reduced A of dimension 277 with 39 vectors. Isotropic polarizability for W= 0.000000 158.03 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 (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) Virtual (B1) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (B1) (B1) (A2) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12305 -10.26729 -10.20226 -10.20194 -10.19566 Alpha occ. eigenvalues -- -10.19565 -10.19410 -10.19410 -10.19367 -10.19365 Alpha occ. eigenvalues -- -10.19030 -10.19030 -10.18838 -10.18835 -1.05267 Alpha occ. eigenvalues -- -0.90618 -0.86899 -0.81559 -0.78041 -0.76552 Alpha occ. eigenvalues -- -0.73871 -0.68006 -0.64752 -0.60940 -0.59739 Alpha occ. eigenvalues -- -0.57521 -0.52486 -0.52042 -0.49414 -0.46649 Alpha occ. eigenvalues -- -0.46550 -0.45401 -0.44495 -0.44308 -0.44055 Alpha occ. eigenvalues -- -0.43268 -0.38808 -0.38273 -0.38137 -0.37850 Alpha occ. eigenvalues -- -0.36620 -0.35709 -0.30671 -0.27844 -0.27309 Alpha occ. eigenvalues -- -0.26379 -0.24153 Alpha virt. eigenvalues -- -0.09669 -0.05565 -0.01884 -0.00362 0.00527 Alpha virt. eigenvalues -- 0.00826 0.01591 0.02693 0.02834 0.03395 Alpha virt. eigenvalues -- 0.04204 0.04841 0.05229 0.05259 0.06139 Alpha virt. eigenvalues -- 0.06991 0.07031 0.08388 0.08388 0.09637 Alpha virt. eigenvalues -- 0.09784 0.10105 0.11781 0.12466 0.12578 Alpha virt. eigenvalues -- 0.12944 0.13712 0.14025 0.14050 0.14758 Alpha virt. eigenvalues -- 0.14909 0.15081 0.15157 0.15700 0.16797 Alpha virt. eigenvalues -- 0.17590 0.17770 0.18238 0.18277 0.18842 Alpha virt. eigenvalues -- 0.18977 0.19314 0.19780 0.19824 0.20625 Alpha virt. eigenvalues -- 0.20651 0.21149 0.21362 0.21456 0.23157 Alpha virt. eigenvalues -- 0.23712 0.23792 0.24050 0.24819 0.25342 Alpha virt. eigenvalues -- 0.25555 0.26038 0.26784 0.28734 0.28938 Alpha virt. eigenvalues -- 0.29129 0.29707 0.30415 0.30722 0.30974 Alpha virt. eigenvalues -- 0.31274 0.32058 0.32307 0.33455 0.34608 Alpha virt. eigenvalues -- 0.34652 0.34958 0.35389 0.36564 0.38454 Alpha virt. eigenvalues -- 0.41995 0.44451 0.44512 0.45572 0.45805 Alpha virt. eigenvalues -- 0.48183 0.48989 0.49018 0.50499 0.51631 Alpha virt. eigenvalues -- 0.51685 0.51937 0.53042 0.53543 0.54083 Alpha virt. eigenvalues -- 0.54108 0.54143 0.54782 0.54945 0.55282 Alpha virt. eigenvalues -- 0.55413 0.58147 0.58505 0.58655 0.59054 Alpha virt. eigenvalues -- 0.60057 0.61009 0.61506 0.61889 0.62670 Alpha virt. eigenvalues -- 0.63674 0.64111 0.64169 0.64670 0.65383 Alpha virt. eigenvalues -- 0.65575 0.67095 0.69307 0.69735 0.69907 Alpha virt. eigenvalues -- 0.71531 0.71595 0.71945 0.73016 0.73616 Alpha virt. eigenvalues -- 0.74665 0.76134 0.76330 0.76785 0.77587 Alpha virt. eigenvalues -- 0.78106 0.79360 0.79780 0.79796 0.81092 Alpha virt. eigenvalues -- 0.81364 0.81721 0.82921 0.83586 0.84357 Alpha virt. eigenvalues -- 0.85536 0.87378 0.87609 0.87724 0.87947 Alpha virt. eigenvalues -- 0.88707 0.89013 0.90312 0.94102 0.94477 Alpha virt. eigenvalues -- 0.99005 1.01742 1.04271 1.05074 1.05312 Alpha virt. eigenvalues -- 1.05312 1.06655 1.07805 1.08920 1.09531 Alpha virt. eigenvalues -- 1.11743 1.14075 1.16145 1.17135 1.18028 Alpha virt. eigenvalues -- 1.18176 1.18251 1.19612 1.20900 1.21229 Alpha virt. eigenvalues -- 1.21855 1.22327 1.23292 1.27811 1.28354 Alpha virt. eigenvalues -- 1.29470 1.29914 1.30375 1.31493 1.31714 Alpha virt. eigenvalues -- 1.32021 1.32843 1.35238 1.35730 1.37343 Alpha virt. eigenvalues -- 1.38258 1.38577 1.39889 1.40612 1.41520 Alpha virt. eigenvalues -- 1.42826 1.46259 1.47671 1.48831 1.49343 Alpha virt. eigenvalues -- 1.52857 1.54911 1.56541 1.57898 1.59370 Alpha virt. eigenvalues -- 1.60112 1.60367 1.62452 1.67683 1.68445 Alpha virt. eigenvalues -- 1.68780 1.71798 1.72274 1.73034 1.75546 Alpha virt. eigenvalues -- 1.79097 1.79950 1.81124 1.85661 1.87003 Alpha virt. eigenvalues -- 1.88827 1.92988 1.93571 1.95883 1.96473 Alpha virt. eigenvalues -- 1.98182 2.07085 2.10417 2.15459 2.17591 Alpha virt. eigenvalues -- 2.17601 2.19589 2.25321 2.26757 2.31244 Alpha virt. eigenvalues -- 2.31517 2.38695 2.39718 2.54259 2.54588 Alpha virt. eigenvalues -- 2.61816 2.62817 2.62830 2.63923 2.64681 Alpha virt. eigenvalues -- 2.66705 2.67053 2.67990 2.68049 2.68432 Alpha virt. eigenvalues -- 2.72176 2.74393 2.75051 2.75521 2.76176 Alpha virt. eigenvalues -- 2.77353 2.78006 2.78717 2.81924 2.82492 Alpha virt. eigenvalues -- 2.83237 2.87408 2.89793 2.91210 2.93897 Alpha virt. eigenvalues -- 2.93970 2.96974 3.02221 3.04408 3.06065 Alpha virt. eigenvalues -- 3.09606 3.09736 3.12020 3.12808 3.13955 Alpha virt. eigenvalues -- 3.15619 3.15846 3.16556 3.17954 3.18122 Alpha virt. eigenvalues -- 3.21510 3.23872 3.27070 3.27692 3.27946 Alpha virt. eigenvalues -- 3.28229 3.28305 3.30938 3.32663 3.34887 Alpha virt. eigenvalues -- 3.36098 3.36814 3.38900 3.39259 3.39847 Alpha virt. eigenvalues -- 3.39937 3.41577 3.43421 3.47438 3.48462 Alpha virt. eigenvalues -- 3.48854 3.49640 3.49971 3.51547 3.52397 Alpha virt. eigenvalues -- 3.52655 3.54433 3.56311 3.56535 3.57337 Alpha virt. eigenvalues -- 3.58793 3.58866 3.60022 3.60548 3.62913 Alpha virt. eigenvalues -- 3.65678 3.66519 3.68791 3.69398 3.71146 Alpha virt. eigenvalues -- 3.72169 3.74381 3.76195 3.77077 3.77938 Alpha virt. eigenvalues -- 3.78679 3.78840 3.79345 3.81313 3.83444 Alpha virt. eigenvalues -- 3.84474 3.84795 3.87816 3.89213 3.90526 Alpha virt. eigenvalues -- 3.91993 3.93681 3.95700 3.98356 3.99336 Alpha virt. eigenvalues -- 4.01420 4.04610 4.06488 4.06940 4.08223 Alpha virt. eigenvalues -- 4.16917 4.20257 4.28149 4.31201 4.36400 Alpha virt. eigenvalues -- 4.44379 4.48752 4.55264 4.60639 4.63159 Alpha virt. eigenvalues -- 4.72795 4.75351 4.81797 5.00894 5.07821 Alpha virt. eigenvalues -- 5.14332 5.26466 5.30189 5.49503 6.12934 Alpha virt. eigenvalues -- 6.81402 6.87978 7.07025 7.25756 7.31820 Alpha virt. eigenvalues -- 23.57861 23.78828 23.96936 23.98949 24.01976 Alpha virt. eigenvalues -- 24.03296 24.05014 24.07151 24.08674 24.18906 Alpha virt. eigenvalues -- 24.26002 24.33331 24.43926 50.11201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.641152 0.162783 0.168786 0.312207 0.312207 0.168786 2 O 0.162783 8.331299 0.141948 -0.059404 -0.059404 0.141948 3 C 0.168786 0.141948 6.547179 0.081709 -1.161076 0.008144 4 C 0.312207 -0.059404 0.081709 7.393283 1.461515 -1.161076 5 C 0.312207 -0.059404 -1.161076 1.461515 7.393283 0.081709 6 C 0.168786 0.141948 0.008144 -1.161076 0.081709 6.547179 7 C -0.282246 -0.071152 -0.362644 -0.469110 -0.098304 0.472051 8 C -0.058840 -0.018105 -0.096579 -0.036296 -0.045991 -0.286076 9 C 0.010661 -0.000476 0.054793 0.070434 -0.403764 0.019745 10 C -0.147548 -0.017423 -0.651807 -0.950131 -0.078958 0.635240 11 H 0.000440 0.000000 -0.012030 -0.021393 -0.035371 -0.000702 12 H -0.000414 0.000002 -0.000239 0.005058 0.017386 0.000879 13 H 0.001500 0.000158 0.002853 -0.000370 -0.003928 0.015494 14 H -0.012163 0.008768 0.002081 0.012149 0.030280 -0.012254 15 C -0.147548 -0.017423 0.635240 -0.078958 -0.950131 -0.651807 16 C 0.010661 -0.000476 0.019745 -0.403764 0.070434 0.054793 17 C -0.058840 -0.018105 -0.286076 -0.045991 -0.036296 -0.096579 18 C -0.282246 -0.071152 0.472051 -0.098304 -0.469110 -0.362644 19 H -0.012163 0.008768 -0.012254 0.030280 0.012149 0.002081 20 H 0.001500 0.000158 0.015494 -0.003928 -0.000370 0.002853 21 H -0.000414 0.000002 0.000879 0.017386 0.005058 -0.000239 22 H 0.000440 0.000000 -0.000702 -0.035371 -0.021393 -0.012030 7 8 9 10 11 12 1 C -0.282246 -0.058840 0.010661 -0.147548 0.000440 -0.000414 2 O -0.071152 -0.018105 -0.000476 -0.017423 0.000000 0.000002 3 C -0.362644 -0.096579 0.054793 -0.651807 -0.012030 -0.000239 4 C -0.469110 -0.036296 0.070434 -0.950131 -0.021393 0.005058 5 C -0.098304 -0.045991 -0.403764 -0.078958 -0.035371 0.017386 6 C 0.472051 -0.286076 0.019745 0.635240 -0.000702 0.000879 7 C 5.785325 0.711977 -0.157274 0.572537 0.005179 0.005761 8 C 0.711977 5.193488 0.501793 0.034643 0.013714 -0.059779 9 C -0.157274 0.501793 5.428156 0.436271 -0.041188 0.387365 10 C 0.572537 0.034643 0.436271 6.463969 0.408414 -0.020609 11 H 0.005179 0.013714 -0.041188 0.408414 0.581477 -0.006016 12 H 0.005761 -0.059779 0.387365 -0.020609 -0.006016 0.583777 13 H -0.046993 0.413701 -0.048680 0.005264 -0.000398 -0.005931 14 H 0.380192 -0.078438 0.012674 -0.005279 0.000108 -0.000364 15 C -0.109251 0.010987 -0.067783 -0.233612 0.009784 0.001610 16 C 0.036917 0.002961 -0.065138 -0.067783 0.003055 0.000279 17 C -0.036336 -0.005188 0.002961 0.010987 0.000269 -0.000025 18 C -0.301796 -0.036336 0.036917 -0.109251 -0.000398 -0.000093 19 H 0.002764 0.000104 -0.000006 0.001406 -0.000000 0.000000 20 H 0.000300 0.000026 -0.000103 -0.000859 -0.000000 -0.000000 21 H -0.000093 -0.000025 0.000279 0.001610 0.000018 0.000000 22 H -0.000398 0.000269 0.003055 0.009784 0.001923 0.000018 13 14 15 16 17 18 1 C 0.001500 -0.012163 -0.147548 0.010661 -0.058840 -0.282246 2 O 0.000158 0.008768 -0.017423 -0.000476 -0.018105 -0.071152 3 C 0.002853 0.002081 0.635240 0.019745 -0.286076 0.472051 4 C -0.000370 0.012149 -0.078958 -0.403764 -0.045991 -0.098304 5 C -0.003928 0.030280 -0.950131 0.070434 -0.036296 -0.469110 6 C 0.015494 -0.012254 -0.651807 0.054793 -0.096579 -0.362644 7 C -0.046993 0.380192 -0.109251 0.036917 -0.036336 -0.301796 8 C 0.413701 -0.078438 0.010987 0.002961 -0.005188 -0.036336 9 C -0.048680 0.012674 -0.067783 -0.065138 0.002961 0.036917 10 C 0.005264 -0.005279 -0.233612 -0.067783 0.010987 -0.109251 11 H -0.000398 0.000108 0.009784 0.003055 0.000269 -0.000398 12 H -0.005931 -0.000364 0.001610 0.000279 -0.000025 -0.000093 13 H 0.581420 -0.004975 -0.000859 -0.000103 0.000026 0.000300 14 H -0.004975 0.548830 0.001406 -0.000006 0.000104 0.002764 15 C -0.000859 0.001406 6.463969 0.436271 0.034643 0.572537 16 C -0.000103 -0.000006 0.436271 5.428156 0.501793 -0.157274 17 C 0.000026 0.000104 0.034643 0.501793 5.193488 0.711977 18 C 0.000300 0.002764 0.572537 -0.157274 0.711977 5.785325 19 H -0.000000 -0.000005 -0.005279 0.012674 -0.078438 0.380192 20 H -0.000000 -0.000000 0.005264 -0.048680 0.413701 -0.046993 21 H -0.000000 0.000000 -0.020609 0.387365 -0.059779 0.005761 22 H -0.000000 -0.000000 0.408414 -0.041188 0.013714 0.005179 19 20 21 22 1 C -0.012163 0.001500 -0.000414 0.000440 2 O 0.008768 0.000158 0.000002 0.000000 3 C -0.012254 0.015494 0.000879 -0.000702 4 C 0.030280 -0.003928 0.017386 -0.035371 5 C 0.012149 -0.000370 0.005058 -0.021393 6 C 0.002081 0.002853 -0.000239 -0.012030 7 C 0.002764 0.000300 -0.000093 -0.000398 8 C 0.000104 0.000026 -0.000025 0.000269 9 C -0.000006 -0.000103 0.000279 0.003055 10 C 0.001406 -0.000859 0.001610 0.009784 11 H -0.000000 -0.000000 0.000018 0.001923 12 H 0.000000 -0.000000 0.000000 0.000018 13 H -0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000005 -0.000000 0.000000 -0.000000 15 C -0.005279 0.005264 -0.020609 0.408414 16 C 0.012674 -0.048680 0.387365 -0.041188 17 C -0.078438 0.413701 -0.059779 0.013714 18 C 0.380192 -0.046993 0.005761 0.005179 19 H 0.548830 -0.004975 -0.000364 0.000108 20 H -0.004975 0.581420 -0.005931 -0.000398 21 H -0.000364 -0.005931 0.583777 -0.006016 22 H 0.000108 -0.000398 -0.006016 0.581477 Mulliken charges: 1 1 C 0.211299 2 O -0.462717 3 C 0.432504 4 C -0.019927 5 C -0.019927 6 C 0.432504 7 C -0.037405 8 C -0.162008 9 C -0.180693 10 C -0.296864 11 H 0.093114 12 H 0.091335 13 H 0.091522 14 H 0.114130 15 C -0.296864 16 C -0.180693 17 C -0.162008 18 C -0.037405 19 H 0.114130 20 H 0.091522 21 H 0.091335 22 H 0.093114 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.211299 2 O -0.462717 3 C 0.432504 4 C -0.019927 5 C -0.019927 6 C 0.432504 7 C 0.076725 8 C -0.070486 9 C -0.089358 10 C -0.203750 15 C -0.203750 16 C -0.089358 17 C -0.070486 18 C 0.076725 APT charges: 1 1 C 1.080692 2 O -0.767059 3 C -0.327555 4 C 0.112191 5 C 0.112191 6 C -0.327555 7 C 0.082291 8 C -0.091876 9 C 0.010346 10 C -0.108331 11 H 0.042079 12 H 0.030613 13 H 0.034264 14 H 0.059160 15 C -0.108331 16 C 0.010346 17 C -0.091876 18 C 0.082291 19 H 0.059160 20 H 0.034264 21 H 0.030613 22 H 0.042079 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.080692 2 O -0.767059 3 C -0.327555 4 C 0.112191 5 C 0.112191 6 C -0.327555 7 C 0.141451 8 C -0.057612 9 C 0.040959 10 C -0.066252 15 C -0.066252 16 C 0.040959 17 C -0.057612 18 C 0.141451 Electronic spatial extent (au): = 2550.0381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.5655 Tot= 3.5655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.6827 YY= -64.9350 ZZ= -82.5226 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3026 YY= 12.4451 ZZ= -5.1425 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -41.1307 XYY= -0.0000 XXY= -0.0000 XXZ= 7.5616 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.8497 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.9832 YYYY= -2165.9872 ZZZZ= -1040.9382 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -477.4468 XXZZ= -189.8460 YYZZ= -510.9859 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.778384462661D+02 E-N=-2.894113015209D+03 KE= 5.732173356585D+02 Symmetry A1 KE= 3.275254331738D+02 Symmetry A2 KE= 6.658940318050D+00 Symmetry B1 KE= 1.000049364719D+01 Symmetry B2 KE= 2.290324685195D+02 Exact polarizability: 77.103 0.000 230.920 -0.000 0.000 166.061 Approx polarizability: 127.317 0.000 355.644 -0.000 -0.000 311.780 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0001 0.0006 1.3315 3.0167 6.1072 Low frequencies --- 94.3891 128.7746 147.4752 Diagonal vibrational polarizability: 16.7351453 7.7818837 3.7316613 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 B1 A2 B1 Frequencies -- 94.3889 128.7746 147.4751 Red. masses -- 4.6584 3.8099 7.0983 Frc consts -- 0.0245 0.0372 0.0910 IR Inten -- 2.8108 0.0000 0.4593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.00 -0.00 2 8 -0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.42 -0.00 -0.00 3 6 -0.07 0.00 -0.00 -0.11 0.00 0.00 -0.24 0.00 0.00 4 6 -0.18 0.00 -0.00 0.01 -0.00 0.00 -0.17 0.00 -0.00 5 6 -0.18 0.00 -0.00 -0.01 0.00 0.00 -0.17 -0.00 -0.00 6 6 -0.07 -0.00 0.00 0.11 -0.00 0.00 -0.24 0.00 -0.00 7 6 0.15 -0.00 0.00 0.20 -0.00 0.00 -0.17 0.00 0.00 8 6 0.25 -0.00 0.00 0.07 0.00 -0.00 0.04 0.00 0.00 9 6 0.09 -0.00 0.00 -0.17 0.00 -0.00 0.19 -0.00 0.00 10 6 -0.13 -0.00 0.00 -0.20 0.00 -0.00 0.06 -0.00 -0.00 11 1 -0.22 -0.00 0.00 -0.37 0.00 0.00 0.19 -0.00 -0.00 12 1 0.16 -0.00 0.00 -0.33 0.00 -0.00 0.40 -0.00 0.00 13 1 0.44 -0.00 0.00 0.12 0.00 -0.00 0.12 0.00 0.00 14 1 0.26 -0.00 0.00 0.33 -0.00 0.00 -0.21 0.00 0.00 15 6 -0.13 0.00 -0.00 0.20 -0.00 -0.00 0.06 0.00 0.00 16 6 0.09 0.00 0.00 0.17 -0.00 -0.00 0.19 0.00 0.00 17 6 0.25 0.00 0.00 -0.07 -0.00 -0.00 0.04 0.00 -0.00 18 6 0.15 0.00 -0.00 -0.20 0.00 0.00 -0.17 0.00 -0.00 19 1 0.26 -0.00 0.00 -0.33 0.00 -0.00 -0.21 0.00 -0.00 20 1 0.44 0.00 0.00 -0.12 -0.00 -0.00 0.12 0.00 -0.00 21 1 0.16 0.00 0.00 0.33 -0.00 -0.00 0.40 0.00 -0.00 22 1 -0.22 0.00 -0.00 0.37 -0.00 0.00 0.19 0.00 0.00 4 5 6 A1 A2 B2 Frequencies -- 205.3937 266.3068 282.9373 Red. masses -- 4.6322 4.8005 9.4101 Frc consts -- 0.1151 0.2006 0.4438 IR Inten -- 0.2867 0.0000 4.9012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 -0.00 0.00 0.00 0.00 0.10 0.00 2 8 -0.00 0.00 -0.14 -0.00 0.00 0.00 0.00 0.64 -0.00 3 6 0.00 -0.03 -0.11 0.24 -0.00 -0.00 -0.00 -0.08 -0.09 4 6 0.00 0.03 -0.13 0.16 -0.00 0.00 -0.00 -0.09 -0.05 5 6 -0.00 -0.03 -0.13 -0.16 0.00 0.00 0.00 -0.09 0.05 6 6 -0.00 0.03 -0.11 -0.24 0.00 0.00 0.00 -0.08 0.09 7 6 -0.00 0.07 0.06 -0.11 -0.00 -0.00 0.00 -0.14 -0.07 8 6 0.00 -0.04 0.17 0.18 -0.00 -0.00 -0.00 -0.08 -0.15 9 6 0.00 -0.15 0.14 0.06 0.00 -0.00 0.00 -0.04 -0.13 10 6 -0.00 -0.17 -0.02 -0.20 0.00 0.00 0.00 -0.02 -0.01 11 1 -0.00 -0.32 -0.07 -0.25 0.00 0.00 0.00 0.09 0.03 12 1 0.00 -0.22 0.21 0.21 0.00 -0.00 0.00 0.01 -0.18 13 1 0.00 -0.02 0.28 0.46 -0.00 -0.00 -0.00 -0.09 -0.20 14 1 -0.00 0.23 0.11 -0.09 -0.00 -0.00 0.00 -0.30 -0.12 15 6 0.00 0.17 -0.02 0.20 -0.00 0.00 -0.00 -0.02 0.01 16 6 -0.00 0.15 0.14 -0.06 -0.00 -0.00 0.00 -0.04 0.13 17 6 -0.00 0.04 0.17 -0.18 -0.00 -0.00 0.00 -0.08 0.15 18 6 0.00 -0.07 0.06 0.11 -0.00 -0.00 -0.00 -0.14 0.07 19 1 0.00 -0.23 0.11 0.09 -0.00 -0.00 -0.00 -0.30 0.12 20 1 -0.00 0.02 0.28 -0.46 -0.00 -0.00 0.00 -0.09 0.20 21 1 -0.00 0.22 0.21 -0.21 -0.00 -0.00 0.00 0.01 0.18 22 1 0.00 0.32 -0.07 0.25 -0.00 0.00 -0.00 0.09 -0.03 7 8 9 B1 A1 A2 Frequencies -- 407.5923 411.9067 431.4304 Red. masses -- 3.1807 6.5935 3.1070 Frc consts -- 0.3113 0.6591 0.3407 IR Inten -- 0.8948 0.1361 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.00 0.00 0.00 -0.08 0.00 -0.00 -0.00 2 8 0.04 -0.00 -0.00 -0.00 -0.00 -0.07 -0.00 -0.00 -0.00 3 6 -0.13 -0.00 -0.00 -0.00 -0.12 -0.04 0.20 -0.00 -0.00 4 6 -0.04 -0.00 -0.00 -0.00 -0.06 -0.05 0.09 -0.00 -0.00 5 6 -0.04 0.00 -0.00 0.00 0.06 -0.05 -0.09 0.00 -0.00 6 6 -0.13 0.00 -0.00 0.00 0.12 -0.04 -0.20 0.00 -0.00 7 6 0.17 0.00 0.00 -0.00 0.22 0.10 0.13 0.00 0.00 8 6 -0.03 0.00 0.00 0.00 0.27 0.08 -0.01 0.00 0.00 9 6 -0.12 0.00 0.00 0.00 0.22 0.06 -0.11 0.00 0.00 10 6 0.16 0.00 -0.00 -0.00 0.17 -0.08 0.13 0.00 -0.00 11 1 0.39 0.00 -0.00 -0.00 0.16 -0.08 0.44 0.00 -0.00 12 1 -0.27 0.00 0.00 0.00 0.13 0.14 -0.17 0.00 0.00 13 1 -0.06 0.00 0.00 -0.00 0.27 0.06 0.04 0.00 0.00 14 1 0.42 0.00 0.00 -0.00 0.30 0.12 0.42 0.00 0.00 15 6 0.16 -0.00 -0.00 0.00 -0.17 -0.08 -0.13 -0.00 -0.00 16 6 -0.12 -0.00 0.00 -0.00 -0.22 0.06 0.11 -0.00 0.00 17 6 -0.03 -0.00 0.00 0.00 -0.27 0.08 0.01 -0.00 0.00 18 6 0.17 -0.00 0.00 0.00 -0.22 0.10 -0.13 -0.00 0.00 19 1 0.42 -0.00 0.00 0.00 -0.30 0.12 -0.42 -0.00 0.00 20 1 -0.06 -0.00 0.00 0.00 -0.27 0.06 -0.04 -0.00 0.00 21 1 -0.27 -0.00 0.00 -0.00 -0.13 0.14 0.17 -0.00 0.00 22 1 0.39 -0.00 -0.00 0.00 -0.16 -0.08 -0.44 -0.00 -0.00 10 11 12 B1 B2 A1 Frequencies -- 454.6873 512.2297 566.7519 Red. masses -- 4.2401 5.6770 8.6779 Frc consts -- 0.5165 0.8776 1.6423 IR Inten -- 4.7031 2.9947 0.6812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 -0.00 -0.00 -0.13 -0.00 -0.00 -0.00 0.36 2 8 0.08 0.00 -0.00 0.00 -0.06 -0.00 0.00 0.00 0.43 3 6 -0.11 0.00 0.00 -0.00 -0.12 -0.14 -0.00 -0.16 0.01 4 6 0.23 -0.00 0.00 0.00 0.05 -0.16 0.00 0.00 -0.13 5 6 0.23 -0.00 -0.00 0.00 0.05 0.16 -0.00 -0.00 -0.13 6 6 -0.11 0.00 -0.00 -0.00 -0.12 0.14 0.00 0.16 0.01 7 6 -0.09 0.00 -0.00 -0.00 -0.16 0.13 0.00 0.20 -0.12 8 6 0.19 0.00 -0.00 0.00 -0.03 0.02 -0.00 0.10 -0.04 9 6 -0.14 -0.00 -0.00 -0.00 0.18 0.08 0.00 -0.14 -0.09 10 6 -0.03 -0.00 -0.00 -0.00 0.17 0.16 -0.00 -0.12 -0.10 11 1 -0.16 0.00 -0.00 -0.00 0.26 0.19 -0.00 -0.14 -0.11 12 1 -0.36 -0.00 -0.00 -0.00 0.28 -0.00 0.00 -0.23 -0.02 13 1 0.38 0.00 0.00 0.00 -0.07 -0.18 -0.00 0.14 0.18 14 1 -0.23 0.00 -0.00 0.00 -0.24 0.10 0.00 0.19 -0.12 15 6 -0.03 -0.00 0.00 0.00 0.17 -0.16 0.00 0.12 -0.10 16 6 -0.14 -0.00 0.00 -0.00 0.18 -0.08 -0.00 0.14 -0.09 17 6 0.19 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.10 -0.04 18 6 -0.09 0.00 0.00 -0.00 -0.16 -0.13 -0.00 -0.20 -0.12 19 1 -0.23 0.00 0.00 -0.00 -0.24 -0.10 -0.00 -0.19 -0.12 20 1 0.38 0.00 -0.00 0.00 -0.07 0.18 0.00 -0.14 0.18 21 1 -0.36 -0.00 0.00 -0.00 0.28 0.00 -0.00 0.23 -0.02 22 1 -0.16 -0.00 0.00 0.00 0.26 -0.19 0.00 0.14 -0.11 13 14 15 A2 B2 B2 Frequencies -- 569.7056 633.9095 667.0032 Red. masses -- 3.2441 7.1037 6.9363 Frc consts -- 0.6204 1.6819 1.8182 IR Inten -- 0.0000 1.3892 5.1465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 0.21 0.00 2 8 0.00 0.00 0.00 0.00 -0.03 -0.00 0.00 -0.17 0.00 3 6 0.03 -0.00 0.00 0.00 -0.07 -0.11 -0.00 0.14 -0.20 4 6 -0.16 0.00 -0.00 0.00 -0.25 0.01 0.00 -0.10 -0.20 5 6 0.16 -0.00 -0.00 0.00 -0.25 -0.01 0.00 -0.10 0.20 6 6 -0.03 0.00 0.00 0.00 -0.07 0.11 -0.00 0.14 0.20 7 6 -0.11 0.00 -0.00 0.00 -0.01 0.24 0.00 0.08 -0.06 8 6 0.17 0.00 -0.00 -0.00 0.26 0.00 -0.00 0.08 -0.11 9 6 -0.15 -0.00 -0.00 0.00 0.07 -0.10 0.00 -0.12 -0.15 10 6 0.10 -0.00 -0.00 -0.00 -0.01 -0.24 -0.00 -0.08 0.21 11 1 -0.03 -0.00 -0.00 -0.00 0.16 -0.19 -0.00 0.20 0.30 12 1 -0.47 -0.00 0.00 0.00 -0.15 0.10 0.00 -0.05 -0.22 13 1 0.28 0.00 0.00 -0.00 0.24 -0.12 -0.00 0.11 0.06 14 1 -0.31 0.00 -0.00 -0.00 -0.16 0.19 0.00 -0.16 -0.14 15 6 -0.10 0.00 -0.00 -0.00 -0.01 0.24 -0.00 -0.08 -0.21 16 6 0.15 0.00 -0.00 0.00 0.07 0.10 0.00 -0.12 0.15 17 6 -0.17 -0.00 -0.00 -0.00 0.26 -0.00 -0.00 0.08 0.11 18 6 0.11 -0.00 -0.00 0.00 -0.01 -0.24 0.00 0.08 0.06 19 1 0.31 -0.00 -0.00 0.00 -0.16 -0.19 0.00 -0.16 0.14 20 1 -0.28 -0.00 0.00 -0.00 0.24 0.12 -0.00 0.11 -0.06 21 1 0.47 0.00 -0.00 0.00 -0.15 -0.10 0.00 -0.05 0.22 22 1 0.03 0.00 -0.00 -0.00 0.16 0.19 -0.00 0.20 -0.30 16 17 18 B1 A1 B1 Frequencies -- 689.3793 737.3173 751.2229 Red. masses -- 4.1680 5.7964 1.4107 Frc consts -- 1.1671 1.8566 0.4690 IR Inten -- 15.9559 0.0157 120.6643 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.00 -0.00 -0.00 0.00 -0.09 0.05 0.00 -0.00 2 8 -0.08 -0.00 -0.00 0.00 -0.00 -0.12 -0.01 0.00 -0.00 3 6 0.03 0.00 -0.00 0.00 -0.13 -0.02 -0.05 -0.00 0.00 4 6 -0.14 -0.00 -0.00 -0.00 -0.07 0.11 0.07 -0.00 0.00 5 6 -0.14 -0.00 0.00 0.00 0.07 0.11 0.07 0.00 0.00 6 6 0.03 0.00 0.00 -0.00 0.13 -0.02 -0.05 0.00 -0.00 7 6 -0.14 0.00 -0.00 0.00 0.17 -0.22 -0.01 0.00 -0.00 8 6 0.12 0.00 -0.00 0.00 -0.02 -0.05 -0.07 -0.00 0.00 9 6 -0.15 -0.00 -0.00 0.00 -0.06 -0.00 -0.02 0.00 0.00 10 6 0.12 -0.00 0.00 0.00 -0.01 0.29 -0.06 0.00 0.00 11 1 0.39 0.00 0.00 -0.00 0.09 0.32 0.20 -0.00 0.00 12 1 -0.13 -0.00 -0.00 -0.00 0.11 -0.16 0.42 0.00 -0.00 13 1 0.43 0.00 0.00 -0.00 0.04 0.20 0.39 -0.00 0.00 14 1 -0.05 -0.00 -0.00 -0.00 0.22 -0.21 0.34 0.00 -0.00 15 6 0.12 -0.00 -0.00 0.00 0.01 0.29 -0.06 0.00 0.00 16 6 -0.15 -0.00 0.00 -0.00 0.06 -0.00 -0.02 0.00 -0.00 17 6 0.12 0.00 0.00 0.00 0.02 -0.05 -0.07 -0.00 -0.00 18 6 -0.14 0.00 -0.00 -0.00 -0.17 -0.22 -0.01 -0.00 -0.00 19 1 -0.05 -0.00 0.00 -0.00 -0.22 -0.21 0.34 -0.00 -0.00 20 1 0.43 0.00 -0.00 0.00 -0.04 0.20 0.39 -0.00 0.00 21 1 -0.13 -0.00 0.00 -0.00 -0.11 -0.16 0.42 -0.00 -0.00 22 1 0.39 0.00 -0.00 0.00 -0.09 0.32 0.20 -0.00 0.00 19 20 21 A2 A1 A2 Frequencies -- 755.5319 788.8207 797.7958 Red. masses -- 1.5193 6.2969 2.5422 Frc consts -- 0.5110 2.3085 0.9533 IR Inten -- 0.0000 0.0589 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.11 -0.00 0.00 0.00 2 8 -0.00 0.00 -0.00 -0.00 0.00 -0.15 0.00 -0.00 0.00 3 6 -0.10 -0.00 0.00 -0.00 -0.00 0.15 -0.10 -0.00 -0.00 4 6 0.05 -0.00 0.00 0.00 0.12 0.11 0.22 -0.00 -0.00 5 6 -0.05 0.00 0.00 -0.00 -0.12 0.11 -0.22 0.00 -0.00 6 6 0.10 0.00 0.00 0.00 0.00 0.15 0.10 0.00 -0.00 7 6 -0.06 0.00 -0.00 0.00 0.03 0.15 -0.01 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 0.23 -0.06 0.10 -0.00 0.00 9 6 -0.08 -0.00 -0.00 0.00 -0.17 -0.21 -0.01 0.00 0.00 10 6 -0.01 -0.00 0.00 0.00 -0.13 0.00 0.05 0.00 0.00 11 1 0.40 0.00 0.00 0.00 0.11 0.07 0.14 -0.00 -0.00 12 1 0.33 -0.00 -0.00 -0.00 -0.32 -0.08 -0.32 0.00 0.00 13 1 0.44 0.00 0.00 -0.00 0.26 0.07 -0.39 -0.00 -0.00 14 1 0.11 0.00 -0.00 -0.00 -0.25 0.06 -0.40 0.00 -0.00 15 6 0.01 0.00 0.00 -0.00 0.13 0.00 -0.05 -0.00 0.00 16 6 0.08 0.00 -0.00 -0.00 0.17 -0.21 0.01 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.23 -0.06 -0.10 0.00 0.00 18 6 0.06 -0.00 -0.00 -0.00 -0.03 0.15 0.01 -0.00 -0.00 19 1 -0.11 -0.00 -0.00 0.00 0.25 0.06 0.40 -0.00 -0.00 20 1 -0.44 -0.00 0.00 0.00 -0.26 0.07 0.39 0.00 -0.00 21 1 -0.33 0.00 -0.00 0.00 0.32 -0.08 0.32 -0.00 0.00 22 1 -0.40 -0.00 0.00 -0.00 -0.11 0.07 -0.14 0.00 -0.00 22 23 24 B1 A2 B1 Frequencies -- 831.3924 895.6669 895.9818 Red. masses -- 3.0022 1.4861 1.4378 Frc consts -- 1.2227 0.7024 0.6800 IR Inten -- 4.7781 0.0000 0.0331 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 -0.00 0.00 -0.00 0.00 0.07 0.00 0.00 2 8 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 3 6 -0.20 -0.00 0.00 0.04 -0.00 -0.00 -0.05 0.00 0.00 4 6 0.06 -0.00 0.00 -0.07 0.00 0.00 0.03 -0.00 -0.00 5 6 0.06 -0.00 0.00 0.07 -0.00 0.00 0.03 -0.00 -0.00 6 6 -0.20 -0.00 -0.00 -0.04 -0.00 -0.00 -0.05 0.00 -0.00 7 6 0.01 -0.00 0.00 0.06 -0.00 -0.00 0.05 -0.00 0.00 8 6 -0.01 0.00 0.00 0.04 -0.00 0.00 0.05 -0.00 0.00 9 6 0.09 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 10 6 0.01 -0.00 -0.00 -0.09 0.00 -0.00 -0.09 0.00 -0.00 11 1 -0.41 0.00 -0.00 0.49 -0.00 -0.00 0.49 -0.00 -0.00 12 1 -0.36 0.00 0.00 0.21 0.00 0.00 0.12 0.00 0.00 13 1 -0.22 -0.00 -0.00 -0.28 -0.00 0.00 -0.37 -0.00 -0.00 14 1 0.24 -0.00 0.00 -0.34 0.00 -0.00 -0.30 -0.00 0.00 15 6 0.01 0.00 0.00 0.09 -0.00 -0.00 -0.09 0.00 0.00 16 6 0.09 0.00 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 17 6 -0.01 -0.00 -0.00 -0.04 0.00 -0.00 0.05 -0.00 -0.00 18 6 0.01 -0.00 -0.00 -0.06 0.00 -0.00 0.05 -0.00 0.00 19 1 0.24 -0.00 0.00 0.34 -0.00 0.00 -0.30 -0.00 0.00 20 1 -0.22 -0.00 0.00 0.28 0.00 0.00 -0.37 -0.00 0.00 21 1 -0.36 0.00 -0.00 -0.21 -0.00 0.00 0.12 0.00 -0.00 22 1 -0.41 0.00 -0.00 -0.49 0.00 -0.00 0.49 -0.00 0.00 25 26 27 B2 A2 B1 Frequencies -- 931.5121 964.1289 969.0379 Red. masses -- 7.2390 1.3967 1.4459 Frc consts -- 3.7009 0.7649 0.8000 IR Inten -- 55.0125 0.0000 2.5925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.53 0.00 0.00 0.00 -0.00 -0.05 -0.00 -0.00 2 8 0.00 -0.13 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 3 6 0.00 0.11 -0.07 -0.02 0.00 -0.00 0.04 -0.00 0.00 4 6 -0.00 -0.03 0.03 -0.03 0.00 0.00 0.01 0.00 -0.00 5 6 -0.00 -0.03 -0.03 0.03 -0.00 -0.00 0.01 0.00 -0.00 6 6 0.00 0.11 0.07 0.02 0.00 0.00 0.04 -0.00 0.00 7 6 -0.00 -0.10 0.05 -0.08 0.00 -0.00 -0.09 0.00 -0.00 8 6 -0.00 -0.25 0.02 0.03 -0.00 0.00 0.03 0.00 -0.00 9 6 0.00 0.07 0.05 0.06 0.00 0.00 0.06 -0.00 -0.00 10 6 0.00 0.06 -0.17 -0.07 0.00 -0.00 -0.06 -0.00 0.00 11 1 -0.00 -0.07 -0.21 0.33 -0.00 -0.00 0.33 -0.00 0.00 12 1 -0.00 0.13 -0.02 -0.36 -0.00 0.00 -0.36 -0.00 0.00 13 1 0.00 -0.30 -0.20 -0.17 -0.00 -0.00 -0.14 0.00 -0.00 14 1 0.00 -0.13 0.05 0.46 -0.00 -0.00 0.47 0.00 0.00 15 6 0.00 0.06 0.17 0.07 0.00 0.00 -0.06 -0.00 -0.00 16 6 0.00 0.07 -0.05 -0.06 -0.00 0.00 0.06 -0.00 0.00 17 6 0.00 -0.25 -0.02 -0.03 -0.00 -0.00 0.03 0.00 0.00 18 6 -0.00 -0.10 -0.05 0.08 -0.00 -0.00 -0.09 0.00 0.00 19 1 0.00 -0.13 -0.05 -0.46 0.00 -0.00 0.47 -0.00 0.00 20 1 0.00 -0.30 0.20 0.17 -0.00 -0.00 -0.14 0.00 0.00 21 1 -0.00 0.13 0.02 0.36 0.00 0.00 -0.36 -0.00 -0.00 22 1 -0.00 -0.07 0.21 -0.33 0.00 -0.00 0.33 -0.00 0.00 28 29 30 A2 B1 B2 Frequencies -- 996.6604 998.5605 1022.0042 Red. masses -- 1.3335 1.3254 5.1154 Frc consts -- 0.7804 0.7787 3.1480 IR Inten -- 0.0000 0.0140 0.8105 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 -0.03 -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 -0.01 0.00 -0.00 -0.00 0.01 -0.00 4 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.20 0.03 5 6 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.20 -0.03 6 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 7 6 0.05 -0.00 -0.00 0.05 -0.00 0.00 0.00 -0.02 0.23 8 6 -0.08 0.00 -0.00 -0.08 0.00 -0.00 -0.00 -0.07 0.03 9 6 0.07 0.00 0.00 0.07 -0.00 -0.00 -0.00 -0.18 -0.21 10 6 -0.03 -0.00 0.00 -0.03 0.00 -0.00 -0.00 0.07 -0.01 11 1 0.19 -0.00 -0.00 0.21 -0.00 -0.00 -0.00 0.27 0.04 12 1 -0.42 0.00 0.00 -0.41 -0.00 0.00 0.00 -0.13 -0.28 13 1 0.43 0.00 0.00 0.43 0.00 0.00 -0.00 -0.07 0.13 14 1 -0.29 -0.00 -0.00 -0.31 -0.00 -0.00 -0.00 0.16 0.31 15 6 0.03 0.00 -0.00 -0.03 0.00 -0.00 -0.00 0.07 0.01 16 6 -0.07 -0.00 -0.00 0.07 -0.00 0.00 -0.00 -0.18 0.21 17 6 0.08 0.00 -0.00 -0.08 -0.00 -0.00 0.00 -0.07 -0.03 18 6 -0.05 0.00 0.00 0.05 -0.00 -0.00 -0.00 -0.02 -0.23 19 1 0.29 -0.00 0.00 -0.31 0.00 -0.00 0.00 0.16 -0.31 20 1 -0.43 -0.00 -0.00 0.43 0.00 -0.00 -0.00 -0.07 -0.13 21 1 0.42 0.00 -0.00 -0.41 -0.00 0.00 0.00 -0.13 0.28 22 1 -0.19 0.00 -0.00 0.21 -0.00 0.00 -0.00 0.27 -0.04 31 32 33 A1 B2 A1 Frequencies -- 1037.7485 1054.5702 1102.5158 Red. masses -- 2.2876 2.0146 2.4839 Frc consts -- 1.4515 1.3201 1.7789 IR Inten -- 0.3788 0.3558 0.0061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.05 -0.00 0.00 0.00 0.02 2 8 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.05 3 6 0.00 0.02 -0.00 0.00 -0.01 0.01 0.00 0.03 -0.10 4 6 0.00 0.01 -0.02 -0.00 -0.13 -0.04 -0.00 -0.04 -0.07 5 6 0.00 -0.01 -0.02 -0.00 -0.13 0.04 0.00 0.04 -0.07 6 6 -0.00 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 -0.03 -0.10 7 6 0.00 -0.05 -0.08 -0.00 0.08 -0.04 -0.00 -0.01 0.13 8 6 0.00 0.13 -0.05 0.00 -0.09 0.05 -0.00 0.03 -0.06 9 6 -0.00 0.07 0.11 0.00 0.01 -0.02 -0.00 0.01 -0.05 10 6 0.00 -0.09 0.05 0.00 0.08 -0.03 -0.00 -0.06 0.14 11 1 -0.00 -0.39 -0.04 0.00 0.45 0.09 0.00 -0.18 0.11 12 1 0.00 -0.02 0.21 -0.00 0.07 -0.08 -0.00 0.23 -0.25 13 1 -0.00 0.12 -0.19 0.00 -0.07 0.18 0.00 -0.04 -0.39 14 1 -0.00 -0.40 -0.19 0.00 0.44 0.07 -0.00 0.27 0.22 15 6 -0.00 0.09 0.05 -0.00 0.08 0.03 -0.00 0.06 0.14 16 6 0.00 -0.07 0.11 0.00 0.01 0.02 0.00 -0.01 -0.05 17 6 0.00 -0.13 -0.05 0.00 -0.09 -0.05 0.00 -0.03 -0.06 18 6 -0.00 0.05 -0.08 -0.00 0.08 0.04 0.00 0.01 0.13 19 1 0.00 0.40 -0.19 0.00 0.44 -0.07 -0.00 -0.27 0.22 20 1 -0.00 -0.12 -0.19 0.00 -0.07 -0.18 0.00 0.04 -0.39 21 1 -0.00 0.02 0.21 -0.00 0.07 0.08 -0.00 -0.23 -0.25 22 1 0.00 0.39 -0.04 0.00 0.45 -0.09 -0.00 0.18 0.11 34 35 36 B2 A1 B2 Frequencies -- 1113.5108 1170.5520 1179.5488 Red. masses -- 1.8599 2.5117 1.2266 Frc consts -- 1.3587 2.0277 1.0055 IR Inten -- 25.8956 14.1567 2.9258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.00 -0.00 0.00 -0.03 0.00 -0.03 0.00 2 8 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.00 0.00 -0.00 3 6 -0.00 0.03 -0.10 0.00 -0.13 0.17 -0.00 0.01 -0.01 4 6 0.00 0.05 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.01 5 6 0.00 0.05 0.02 -0.00 0.01 -0.02 0.00 -0.01 0.01 6 6 -0.00 0.03 0.10 -0.00 0.13 0.17 -0.00 0.01 0.01 7 6 -0.00 -0.01 -0.07 0.00 0.06 0.04 -0.00 -0.01 0.00 8 6 0.00 -0.01 0.05 0.00 -0.09 -0.04 0.00 -0.01 0.05 9 6 -0.00 -0.05 0.02 0.00 0.04 0.01 -0.00 0.05 -0.05 10 6 0.00 0.07 -0.09 -0.00 -0.03 -0.05 -0.00 -0.03 -0.01 11 1 -0.00 0.17 -0.07 -0.00 -0.46 -0.18 0.00 -0.24 -0.07 12 1 0.00 -0.25 0.20 -0.00 0.28 -0.22 -0.00 0.38 -0.35 13 1 -0.00 0.06 0.39 0.00 -0.13 -0.20 -0.00 0.06 0.38 14 1 0.00 -0.37 -0.19 -0.00 -0.05 0.01 0.00 -0.12 -0.03 15 6 -0.00 0.07 0.09 -0.00 0.03 -0.05 0.00 -0.03 0.01 16 6 0.00 -0.05 -0.02 0.00 -0.04 0.01 -0.00 0.05 0.05 17 6 0.00 -0.01 -0.05 -0.00 0.09 -0.04 0.00 -0.01 -0.05 18 6 -0.00 -0.01 0.07 0.00 -0.06 0.04 -0.00 -0.01 -0.00 19 1 0.00 -0.37 0.19 -0.00 0.05 0.01 0.00 -0.12 0.03 20 1 -0.00 0.06 -0.39 0.00 0.13 -0.20 -0.00 0.06 -0.38 21 1 0.00 -0.25 -0.20 -0.00 -0.28 -0.22 0.00 0.38 0.35 22 1 -0.00 0.17 0.07 0.00 0.46 -0.18 -0.00 -0.24 0.07 37 38 39 A1 B2 A1 Frequencies -- 1186.8738 1203.4075 1222.0809 Red. masses -- 1.1837 2.6979 2.6208 Frc consts -- 0.9824 2.3020 2.3062 IR Inten -- 0.0501 43.3165 0.0091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.19 -0.00 -0.00 0.00 0.01 2 8 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 3 6 0.00 0.01 -0.03 0.00 -0.07 0.18 -0.00 0.06 -0.03 4 6 -0.00 -0.02 -0.02 -0.00 -0.02 0.01 0.00 0.14 0.15 5 6 0.00 0.02 -0.02 -0.00 -0.02 -0.01 -0.00 -0.14 0.15 6 6 -0.00 -0.01 -0.03 0.00 -0.07 -0.18 0.00 -0.06 -0.03 7 6 -0.00 -0.03 0.01 -0.00 -0.09 -0.01 -0.00 0.01 -0.07 8 6 0.00 0.02 0.05 0.00 0.07 0.06 0.00 0.01 0.04 9 6 0.00 0.02 -0.04 -0.00 -0.00 -0.02 -0.00 0.09 -0.02 10 6 -0.00 -0.01 0.01 0.00 0.01 0.06 0.00 -0.09 -0.06 11 1 0.00 -0.14 -0.03 0.00 0.44 0.20 -0.00 -0.23 -0.10 12 1 -0.00 0.30 -0.30 -0.00 -0.06 0.04 0.00 0.18 -0.10 13 1 -0.00 0.10 0.47 -0.00 0.12 0.32 -0.00 0.01 -0.00 14 1 0.00 -0.24 -0.06 0.00 -0.26 -0.07 0.00 0.56 0.10 15 6 -0.00 0.01 0.01 0.00 0.01 -0.06 -0.00 0.09 -0.06 16 6 0.00 -0.02 -0.04 0.00 -0.00 0.02 0.00 -0.09 -0.02 17 6 0.00 -0.02 0.05 -0.00 0.07 -0.06 0.00 -0.01 0.04 18 6 -0.00 0.03 0.01 0.00 -0.09 0.01 -0.00 -0.01 -0.07 19 1 -0.00 0.24 -0.06 -0.00 -0.26 0.07 -0.00 -0.56 0.10 20 1 0.00 -0.10 0.47 0.00 0.12 -0.32 -0.00 -0.01 -0.00 21 1 -0.00 -0.30 -0.30 -0.00 -0.06 -0.04 -0.00 -0.18 -0.10 22 1 0.00 0.14 -0.03 0.00 0.44 -0.20 0.00 0.23 -0.10 40 41 42 A1 B2 B2 Frequencies -- 1313.5611 1320.8917 1325.5911 Red. masses -- 1.7258 2.9270 2.0088 Frc consts -- 1.7545 3.0089 2.0797 IR Inten -- 4.1779 0.4280 50.3603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.11 -0.00 2 8 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.02 0.00 3 6 -0.00 -0.07 -0.02 -0.00 -0.03 -0.02 -0.00 0.14 0.04 4 6 0.00 0.13 -0.04 0.00 -0.06 0.17 0.00 -0.01 0.00 5 6 -0.00 -0.13 -0.04 -0.00 -0.06 -0.17 0.00 -0.01 -0.00 6 6 0.00 0.07 -0.02 -0.00 -0.03 0.02 -0.00 0.14 -0.04 7 6 0.00 0.01 0.01 0.00 0.12 0.07 0.00 -0.01 0.02 8 6 -0.00 -0.02 0.04 -0.00 -0.03 -0.09 -0.00 -0.03 0.08 9 6 0.00 0.04 0.03 0.00 -0.08 0.10 -0.00 0.03 -0.02 10 6 0.00 -0.07 0.00 -0.00 0.08 0.05 -0.00 -0.09 -0.02 11 1 0.00 0.50 0.18 0.00 0.16 0.08 0.00 0.38 0.13 12 1 -0.00 0.22 -0.14 -0.00 0.30 -0.24 -0.00 0.08 -0.06 13 1 0.00 -0.07 -0.20 -0.00 0.00 0.04 0.00 -0.12 -0.38 14 1 -0.00 -0.26 -0.08 0.00 -0.47 -0.12 -0.00 -0.34 -0.08 15 6 -0.00 0.07 0.00 -0.00 0.08 -0.05 -0.00 -0.09 0.02 16 6 0.00 -0.04 0.03 -0.00 -0.08 -0.10 -0.00 0.03 0.02 17 6 -0.00 0.02 0.04 0.00 -0.03 0.09 -0.00 -0.03 -0.08 18 6 -0.00 -0.01 0.01 0.00 0.12 -0.07 0.00 -0.01 -0.02 19 1 0.00 0.26 -0.08 -0.00 -0.47 0.12 -0.00 -0.34 0.08 20 1 -0.00 0.07 -0.20 -0.00 0.00 -0.04 0.00 -0.12 0.38 21 1 0.00 -0.22 -0.14 -0.00 0.30 0.24 -0.00 0.08 0.06 22 1 -0.00 -0.50 0.18 0.00 0.16 -0.08 0.00 0.38 -0.13 43 44 45 A1 A1 B2 Frequencies -- 1396.8697 1475.2431 1487.4678 Red. masses -- 4.0511 2.4748 2.2159 Frc consts -- 4.6573 3.1733 2.8886 IR Inten -- 0.8251 0.4944 41.4452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.04 -0.00 2 8 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 3 6 -0.00 -0.17 -0.12 -0.00 -0.08 0.08 -0.00 -0.05 -0.10 4 6 -0.00 -0.14 0.14 0.00 -0.03 -0.09 0.00 0.07 0.05 5 6 0.00 0.14 0.14 -0.00 0.03 -0.09 0.00 0.07 -0.05 6 6 0.00 0.17 -0.12 0.00 0.08 0.08 -0.00 -0.05 0.10 7 6 -0.00 -0.07 0.00 -0.00 -0.12 -0.01 0.00 -0.06 -0.07 8 6 -0.00 -0.01 0.17 0.00 -0.01 -0.03 -0.00 0.08 0.03 9 6 -0.00 0.05 -0.14 -0.00 0.12 -0.05 0.00 -0.06 0.08 10 6 -0.00 -0.06 -0.03 0.00 -0.10 0.04 -0.00 -0.08 -0.05 11 1 -0.00 -0.14 -0.06 0.00 0.20 0.14 0.00 0.37 0.08 12 1 0.00 -0.27 0.14 0.00 -0.19 0.25 -0.00 0.33 -0.27 13 1 0.00 -0.13 -0.39 -0.00 0.07 0.38 0.00 0.06 -0.13 14 1 -0.00 -0.26 -0.06 0.00 0.33 0.14 -0.00 0.31 0.04 15 6 -0.00 0.06 -0.03 -0.00 0.10 0.04 -0.00 -0.08 0.05 16 6 0.00 -0.05 -0.14 0.00 -0.12 -0.05 0.00 -0.06 -0.08 17 6 0.00 0.01 0.17 -0.00 0.01 -0.03 -0.00 0.08 -0.03 18 6 -0.00 0.07 0.00 0.00 0.12 -0.01 0.00 -0.06 0.07 19 1 0.00 0.26 -0.06 -0.00 -0.33 0.14 -0.00 0.31 -0.04 20 1 -0.00 0.13 -0.39 0.00 -0.07 0.38 0.00 0.06 0.13 21 1 -0.00 0.27 0.14 0.00 0.19 0.25 -0.00 0.33 0.27 22 1 0.00 0.14 -0.06 -0.00 -0.20 0.14 0.00 0.37 -0.08 46 47 48 B2 A1 A1 Frequencies -- 1505.7223 1506.6085 1623.0777 Red. masses -- 2.4472 2.7484 5.3456 Frc consts -- 3.2690 3.6756 8.2971 IR Inten -- 1.8616 0.1414 17.2616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 2 8 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 0.01 3 6 -0.00 0.08 -0.05 -0.00 -0.05 -0.10 -0.00 0.06 0.12 4 6 -0.00 0.00 0.11 0.00 0.14 0.03 0.00 0.15 -0.18 5 6 -0.00 0.00 -0.11 -0.00 -0.14 0.03 -0.00 -0.15 -0.18 6 6 -0.00 0.08 0.05 0.00 0.05 -0.10 0.00 -0.06 0.12 7 6 -0.00 -0.07 0.04 -0.00 0.07 0.09 0.00 -0.01 -0.10 8 6 0.00 -0.04 -0.13 -0.00 -0.09 -0.10 0.00 0.02 0.22 9 6 -0.00 0.11 0.01 -0.00 0.08 -0.04 0.00 0.02 -0.16 10 6 0.00 -0.10 0.03 0.00 0.05 0.06 -0.00 0.14 0.14 11 1 0.00 0.23 0.14 -0.00 -0.29 -0.03 -0.00 -0.35 -0.00 12 1 0.00 -0.12 0.23 0.00 -0.30 0.30 0.00 -0.22 0.05 13 1 -0.00 0.08 0.48 -0.00 -0.03 0.30 0.00 -0.09 -0.33 14 1 0.00 0.19 0.14 0.00 -0.27 -0.01 -0.00 0.06 -0.09 15 6 0.00 -0.10 -0.03 -0.00 -0.05 0.06 -0.00 -0.14 0.14 16 6 -0.00 0.11 -0.01 0.00 -0.08 -0.04 0.00 -0.02 -0.16 17 6 0.00 -0.04 0.13 0.00 0.09 -0.10 -0.00 -0.02 0.22 18 6 -0.00 -0.07 -0.04 0.00 -0.07 0.09 -0.00 0.01 -0.10 19 1 0.00 0.19 -0.14 -0.00 0.27 -0.01 0.00 -0.06 -0.09 20 1 -0.00 0.08 -0.48 -0.00 0.03 0.30 -0.00 0.09 -0.33 21 1 -0.00 -0.12 -0.23 -0.00 0.30 0.30 -0.00 0.22 0.05 22 1 0.00 0.23 -0.14 0.00 0.29 -0.03 0.00 0.35 -0.00 49 50 51 B2 A1 B2 Frequencies -- 1628.9996 1631.3593 1647.2688 Red. masses -- 6.4952 6.3321 6.7740 Frc consts -- 10.1552 9.9288 10.8300 IR Inten -- 5.9414 36.5893 80.0383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 -0.00 0.00 0.00 0.10 -0.00 0.07 -0.00 2 8 0.00 -0.01 0.00 -0.00 -0.00 -0.07 0.00 -0.01 0.00 3 6 -0.00 -0.14 -0.17 0.00 0.26 0.07 0.00 -0.23 0.01 4 6 0.00 -0.00 0.25 -0.00 -0.14 -0.02 0.00 0.16 -0.16 5 6 0.00 -0.00 -0.25 0.00 0.14 -0.02 0.00 0.16 0.16 6 6 -0.00 -0.14 0.17 -0.00 -0.26 0.07 -0.00 -0.23 -0.01 7 6 0.00 0.08 -0.09 0.00 0.25 0.01 0.00 0.25 0.06 8 6 0.00 -0.03 0.21 0.00 -0.10 0.04 0.00 -0.10 -0.08 9 6 -0.00 0.13 -0.20 -0.00 0.16 -0.10 -0.00 0.12 0.00 10 6 0.00 -0.01 0.13 -0.00 -0.17 -0.01 -0.00 -0.22 -0.10 11 1 -0.00 -0.08 0.13 0.00 0.20 0.11 0.00 0.30 0.05 12 1 0.00 -0.30 0.18 0.00 -0.16 0.20 -0.00 0.00 0.12 13 1 -0.00 -0.13 -0.25 -0.00 -0.13 -0.04 0.00 -0.07 0.11 14 1 -0.00 -0.04 -0.14 -0.00 -0.30 -0.18 -0.00 -0.31 -0.12 15 6 0.00 -0.01 -0.13 0.00 0.17 -0.01 -0.00 -0.22 0.10 16 6 -0.00 0.13 0.20 0.00 -0.16 -0.10 -0.00 0.12 -0.00 17 6 0.00 -0.03 -0.21 0.00 0.10 0.04 0.00 -0.10 0.08 18 6 0.00 0.08 0.09 -0.00 -0.25 0.01 0.00 0.25 -0.06 19 1 -0.00 -0.04 0.14 0.00 0.30 -0.18 -0.00 -0.31 0.12 20 1 -0.00 -0.13 0.25 -0.00 0.13 -0.04 -0.00 -0.07 -0.11 21 1 0.00 -0.30 -0.18 0.00 0.16 0.20 -0.00 0.00 -0.12 22 1 -0.00 -0.08 -0.13 -0.00 -0.20 0.11 0.00 0.30 -0.05 52 53 54 A1 B2 A1 Frequencies -- 1770.3350 3162.4631 3163.5837 Red. masses -- 12.7949 1.0864 1.0863 Frc consts -- 23.6265 6.4015 6.4055 IR Inten -- 288.5913 2.7881 0.0723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.00 -0.51 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.08 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.06 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.06 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.08 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 -0.06 0.02 0.00 0.00 -0.01 0.00 -0.00 0.01 8 6 0.00 0.02 -0.00 -0.00 -0.02 0.00 -0.00 0.03 -0.00 9 6 0.00 -0.02 0.01 -0.00 0.03 0.03 -0.00 -0.03 -0.03 10 6 0.00 0.05 0.02 -0.00 0.01 -0.04 -0.00 -0.01 0.03 11 1 0.00 -0.06 -0.01 -0.00 -0.12 0.41 -0.00 0.10 -0.35 12 1 -0.00 0.00 -0.02 0.00 -0.32 -0.35 -0.00 0.34 0.37 13 1 0.00 0.03 0.04 -0.00 0.26 -0.05 -0.00 -0.31 0.06 14 1 -0.00 0.04 0.07 -0.00 -0.03 0.11 0.00 0.04 -0.13 15 6 -0.00 -0.05 0.02 -0.00 0.01 0.04 -0.00 0.01 0.03 16 6 -0.00 0.02 0.01 -0.00 0.03 -0.03 -0.00 0.03 -0.03 17 6 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 0.00 -0.03 -0.00 18 6 0.00 0.06 0.02 -0.00 0.00 0.01 0.00 0.00 0.01 19 1 -0.00 -0.04 0.07 0.00 -0.03 -0.11 0.00 -0.04 -0.13 20 1 0.00 -0.03 0.04 -0.00 0.26 0.05 -0.00 0.31 0.06 21 1 0.00 -0.00 -0.02 0.00 -0.32 0.35 0.00 -0.34 0.37 22 1 0.00 0.06 -0.01 0.00 -0.12 -0.41 0.00 -0.10 -0.35 55 56 57 B2 A1 B2 Frequencies -- 3172.5067 3174.0323 3180.4740 Red. masses -- 1.0891 1.0891 1.0926 Frc consts -- 6.4581 6.4646 6.5118 IR Inten -- 2.7395 2.7383 0.6549 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 0.00 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 0.01 -0.03 -0.00 -0.01 0.03 -0.00 0.01 -0.04 8 6 -0.00 -0.04 0.01 -0.00 0.04 -0.01 -0.00 -0.00 0.00 9 6 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 10 6 0.00 -0.01 0.04 0.00 0.01 -0.04 0.00 0.01 -0.03 11 1 0.00 0.13 -0.42 0.00 -0.13 0.42 0.00 -0.09 0.30 12 1 0.00 -0.05 -0.05 -0.00 -0.03 -0.03 -0.00 0.28 0.31 13 1 0.00 0.43 -0.09 0.00 -0.41 0.08 -0.00 0.04 -0.01 14 1 -0.00 -0.10 0.31 0.00 0.11 -0.34 -0.00 -0.14 0.45 15 6 0.00 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.01 0.03 16 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 17 6 0.00 -0.04 -0.01 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 18 6 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.01 0.04 19 1 0.00 -0.10 -0.31 0.00 -0.11 -0.34 0.00 -0.14 -0.45 20 1 -0.00 0.43 0.09 -0.00 0.41 0.08 -0.00 0.04 0.01 21 1 0.00 -0.05 0.05 0.00 0.03 -0.03 -0.00 0.28 -0.31 22 1 -0.00 0.13 0.42 -0.00 0.13 0.42 0.00 -0.09 -0.30 58 59 60 A1 B2 A1 Frequencies -- 3181.2896 3189.6619 3190.1562 Red. masses -- 1.0929 1.0963 1.0964 Frc consts -- 6.5167 6.5718 6.5743 IR Inten -- 22.2898 33.6059 0.9797 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 -0.00 -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 0.01 -0.04 -0.00 -0.01 0.03 -0.00 -0.01 0.03 8 6 0.00 0.00 0.00 -0.00 -0.04 0.01 0.00 -0.04 0.01 9 6 0.00 -0.02 -0.02 -0.00 -0.02 -0.02 0.00 -0.02 -0.02 10 6 0.00 0.01 -0.03 -0.00 0.00 -0.01 0.00 0.01 -0.01 11 1 0.00 -0.11 0.37 -0.00 -0.04 0.13 0.00 -0.05 0.16 12 1 -0.00 0.26 0.29 -0.00 0.20 0.22 -0.00 0.20 0.23 13 1 0.00 -0.01 -0.00 -0.00 0.47 -0.09 0.00 0.46 -0.09 14 1 -0.00 -0.14 0.43 0.00 0.12 -0.38 0.00 0.12 -0.38 15 6 -0.00 -0.01 -0.03 0.00 0.00 0.01 -0.00 -0.01 -0.01 16 6 -0.00 0.02 -0.02 0.00 -0.02 0.02 -0.00 0.02 -0.02 17 6 -0.00 -0.00 0.00 0.00 -0.04 -0.01 -0.00 0.04 0.01 18 6 0.00 -0.01 -0.04 0.00 -0.01 -0.03 -0.00 0.01 0.03 19 1 -0.00 0.14 0.43 -0.00 0.12 0.38 0.00 -0.12 -0.38 20 1 -0.00 0.01 -0.00 -0.00 0.47 0.09 0.00 -0.46 -0.09 21 1 0.00 -0.26 0.29 -0.00 0.20 -0.22 0.00 -0.20 0.23 22 1 -0.00 0.11 0.37 0.00 -0.04 -0.13 -0.00 0.05 0.16 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 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 Molecular mass: 180.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1241.815410 3081.267275 4323.082685 X -0.000000 -0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06975 0.02811 0.02004 Rotational constants (GHZ): 1.45331 0.58571 0.41747 Zero-point vibrational energy 443356.9 (Joules/Mol) 105.96483 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.80 185.28 212.18 295.52 383.16 (Kelvin) 407.08 586.43 592.64 620.73 654.19 736.98 815.43 819.68 912.05 959.67 991.86 1060.84 1080.84 1087.04 1134.94 1147.85 1196.19 1288.66 1289.12 1340.24 1387.17 1394.23 1433.97 1436.71 1470.44 1493.09 1517.29 1586.27 1602.09 1684.16 1697.11 1707.65 1731.43 1758.30 1889.92 1900.47 1907.23 2009.78 2122.55 2140.13 2166.40 2167.67 2335.25 2343.77 2347.16 2370.05 2547.12 4550.08 4551.69 4564.53 4566.72 4575.99 4577.17 4589.21 4589.92 Zero-point correction= 0.168866 (Hartree/Particle) Thermal correction to Energy= 0.178461 Thermal correction to Enthalpy= 0.179405 Thermal correction to Gibbs Free Energy= 0.134336 Sum of electronic and zero-point Energies= -575.427889 Sum of electronic and thermal Energies= -575.418293 Sum of electronic and thermal Enthalpies= -575.417349 Sum of electronic and thermal Free Energies= -575.462418 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.986 39.655 94.856 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 29.804 Vibrational 110.208 33.693 23.581 Vibration 1 0.603 1.953 3.567 Vibration 2 0.611 1.924 2.964 Vibration 3 0.617 1.905 2.705 Vibration 4 0.640 1.832 2.084 Vibration 5 0.672 1.735 1.620 Vibration 6 0.682 1.705 1.516 Vibration 7 0.772 1.454 0.935 Vibration 8 0.776 1.444 0.920 Vibration 9 0.792 1.402 0.854 Vibration 10 0.813 1.351 0.782 Vibration 11 0.867 1.223 0.628 Vibration 12 0.923 1.103 0.511 Vibration 13 0.926 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.162111D-61 -61.790188 -142.277166 Total V=0 0.763090D+16 15.882576 36.570982 Vib (Bot) 0.234496D-75 -75.629865 -174.144199 Vib (Bot) 1 0.217657D+01 0.337773 0.777750 Vib (Bot) 2 0.158360D+01 0.199646 0.459701 Vib (Bot) 3 0.137593D+01 0.138596 0.319129 Vib (Bot) 4 0.968769D+00 -0.013780 -0.031729 Vib (Bot) 5 0.727068D+00 -0.138425 -0.318736 Vib (Bot) 6 0.678463D+00 -0.168474 -0.387926 Vib (Bot) 7 0.434846D+00 -0.361664 -0.832762 Vib (Bot) 8 0.428906D+00 -0.367638 -0.846518 Vib (Bot) 9 0.403411D+00 -0.394252 -0.907799 Vib (Bot) 10 0.375715D+00 -0.425141 -0.978923 Vib (Bot) 11 0.317359D+00 -0.498450 -1.147723 Vib (Bot) 12 0.272427D+00 -0.564750 -1.300384 Vib (Bot) 13 0.270227D+00 -0.568271 -1.308493 Vib (V=0) 0.110382D+03 2.042900 4.703950 Vib (V=0) 1 0.273326D+01 0.436681 1.005496 Vib (V=0) 2 0.216066D+01 0.334586 0.770414 Vib (V=0) 3 0.196396D+01 0.293133 0.674963 Vib (V=0) 4 0.159019D+01 0.201449 0.463853 Vib (V=0) 5 0.138240D+01 0.140633 0.323820 Vib (V=0) 6 0.134280D+01 0.128011 0.294757 Vib (V=0) 7 0.116264D+01 0.065445 0.150693 Vib (V=0) 8 0.115876D+01 0.063992 0.147348 Vib (V=0) 9 0.114245D+01 0.057837 0.133174 Vib (V=0) 10 0.112543D+01 0.051318 0.118165 Vib (V=0) 11 0.109221D+01 0.038307 0.088206 Vib (V=0) 12 0.106940D+01 0.029140 0.067098 Vib (V=0) 13 0.106835D+01 0.028714 0.066116 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949666D+08 7.977571 18.369036 Rotational 0.727957D+06 5.862106 13.497997 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000088462 2 8 -0.000000000 -0.000000000 -0.000024072 3 6 -0.000123075 -0.000000000 -0.000281545 4 6 -0.000162375 0.000000000 0.000315213 5 6 0.000162375 0.000000000 0.000315213 6 6 0.000123075 -0.000000000 -0.000281545 7 6 -0.000104174 -0.000000000 0.000096130 8 6 -0.000092730 -0.000000000 0.000079413 9 6 0.000012157 -0.000000000 -0.000116922 10 6 -0.000068713 -0.000000000 -0.000134997 11 1 -0.000012348 0.000000000 0.000034606 12 1 0.000029312 0.000000000 0.000025161 13 1 0.000036996 0.000000000 -0.000007723 14 1 0.000022155 -0.000000000 -0.000041531 15 6 0.000068713 -0.000000000 -0.000134997 16 6 -0.000012157 -0.000000000 -0.000116922 17 6 0.000092730 0.000000000 0.000079413 18 6 0.000104174 0.000000000 0.000096130 19 1 -0.000022155 -0.000000000 -0.000041531 20 1 -0.000036996 -0.000000000 -0.000007723 21 1 -0.000029312 -0.000000000 0.000025161 22 1 0.000012348 0.000000000 0.000034606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315213 RMS 0.000095757 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000204128 RMS 0.000040922 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 --- 0.00853 0.00982 0.01289 0.01543 0.01639 Eigenvalues --- 0.01684 0.01717 0.01864 0.02004 0.02171 Eigenvalues --- 0.02269 0.02428 0.02474 0.02553 0.02822 Eigenvalues --- 0.02832 0.02884 0.02906 0.04385 0.10719 Eigenvalues --- 0.10818 0.10960 0.11246 0.12195 0.12279 Eigenvalues --- 0.12412 0.12434 0.15695 0.17344 0.17733 Eigenvalues --- 0.18966 0.19397 0.19651 0.19733 0.20795 Eigenvalues --- 0.21609 0.22048 0.23485 0.27952 0.28665 Eigenvalues --- 0.31790 0.33271 0.35344 0.35349 0.35431 Eigenvalues --- 0.35647 0.35713 0.35729 0.35813 0.35900 Eigenvalues --- 0.38816 0.40427 0.40451 0.43948 0.44904 Eigenvalues --- 0.45914 0.46157 0.49904 0.50291 0.81618 Angle between quadratic step and forces= 17.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020335 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28947 -0.00002 0.00000 -0.00009 -0.00009 2.28939 R2 2.83121 0.00003 0.00000 0.00026 0.00026 2.83147 R3 2.83121 0.00003 0.00000 0.00026 0.00026 2.83147 R4 2.65479 -0.00020 0.00000 -0.00068 -0.00068 2.65411 R5 2.61186 0.00011 0.00000 0.00033 0.00033 2.61219 R6 2.80080 -0.00012 0.00000 -0.00043 -0.00043 2.80037 R7 2.61764 0.00013 0.00000 0.00042 0.00042 2.61807 R8 2.65479 -0.00020 0.00000 -0.00068 -0.00068 2.65411 R9 2.61764 0.00013 0.00000 0.00042 0.00042 2.61807 R10 2.61186 0.00011 0.00000 0.00033 0.00033 2.61219 R11 2.63917 0.00002 0.00000 -0.00006 -0.00006 2.63911 R12 2.04773 -0.00005 0.00000 -0.00014 -0.00014 2.04759 R13 2.63219 0.00009 0.00000 0.00034 0.00034 2.63253 R14 2.04694 -0.00004 0.00000 -0.00011 -0.00011 2.04683 R15 2.64291 -0.00001 0.00000 -0.00015 -0.00015 2.64276 R16 2.04800 -0.00004 0.00000 -0.00011 -0.00011 2.04789 R17 2.04789 -0.00004 0.00000 -0.00011 -0.00011 2.04778 R18 2.64291 -0.00001 0.00000 -0.00015 -0.00015 2.64276 R19 2.04789 -0.00004 0.00000 -0.00011 -0.00011 2.04778 R20 2.63219 0.00009 0.00000 0.00034 0.00034 2.63253 R21 2.04800 -0.00004 0.00000 -0.00011 -0.00011 2.04789 R22 2.63917 0.00002 0.00000 -0.00006 -0.00006 2.63911 R23 2.04694 -0.00004 0.00000 -0.00011 -0.00011 2.04683 R24 2.04773 -0.00005 0.00000 -0.00014 -0.00014 2.04759 A1 2.22536 0.00002 0.00000 0.00010 0.00010 2.22547 A2 2.22536 0.00002 0.00000 0.00010 0.00010 2.22547 A3 1.83246 -0.00004 0.00000 -0.00021 -0.00021 1.83225 A4 1.90118 -0.00002 0.00000 -0.00008 -0.00008 1.90111 A5 2.25818 -0.00001 0.00000 -0.00010 -0.00010 2.25809 A6 2.12382 0.00004 0.00000 0.00017 0.00017 2.12399 A7 1.89497 0.00004 0.00000 0.00018 0.00018 1.89516 A8 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A9 2.29410 -0.00005 0.00000 -0.00018 -0.00018 2.29392 A10 1.89497 0.00004 0.00000 0.00018 0.00018 1.89516 A11 2.29410 -0.00005 0.00000 -0.00018 -0.00018 2.29392 A12 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A13 1.90118 -0.00002 0.00000 -0.00008 -0.00008 1.90111 A14 2.25818 -0.00001 0.00000 -0.00010 -0.00010 2.25809 A15 2.12382 0.00004 0.00000 0.00017 0.00017 2.12399 A16 2.06450 -0.00001 0.00000 -0.00008 -0.00008 2.06442 A17 2.09996 -0.00001 0.00000 -0.00007 -0.00007 2.09988 A18 2.11873 0.00001 0.00000 0.00015 0.00015 2.11888 A19 2.09964 -0.00003 0.00000 -0.00007 -0.00007 2.09957 A20 2.09454 0.00001 0.00000 0.00008 0.00008 2.09462 A21 2.08901 0.00001 0.00000 -0.00001 -0.00001 2.08900 A22 2.11630 -0.00001 0.00000 0.00001 0.00001 2.11631 A23 2.08395 0.00001 0.00000 -0.00001 -0.00001 2.08394 A24 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A25 2.06800 0.00000 0.00000 -0.00003 -0.00003 2.06796 A26 2.11905 -0.00000 0.00000 -0.00001 -0.00001 2.11904 A27 2.09614 -0.00000 0.00000 0.00004 0.00004 2.09618 A28 2.06800 0.00000 0.00000 -0.00003 -0.00003 2.06796 A29 2.11905 -0.00000 0.00000 -0.00001 -0.00001 2.11904 A30 2.09614 -0.00000 0.00000 0.00004 0.00004 2.09618 A31 2.11630 -0.00001 0.00000 0.00001 0.00001 2.11631 A32 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A33 2.08395 0.00001 0.00000 -0.00001 -0.00001 2.08394 A34 2.09964 -0.00003 0.00000 -0.00007 -0.00007 2.09957 A35 2.08901 0.00001 0.00000 -0.00001 -0.00001 2.08900 A36 2.09454 0.00001 0.00000 0.00008 0.00008 2.09462 A37 2.06450 -0.00001 0.00000 -0.00008 -0.00008 2.06442 A38 2.09996 -0.00001 0.00000 -0.00007 -0.00007 2.09988 A39 2.11873 0.00001 0.00000 0.00015 0.00015 2.11888 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D56 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D57 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D58 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000738 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-3.509549D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2115 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4982 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4982 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4049 -DE/DX = -0.0002 ! ! R5 R(3,18) 1.3821 -DE/DX = 0.0001 ! ! R6 R(4,5) 1.4821 -DE/DX = -0.0001 ! ! R7 R(4,15) 1.3852 -DE/DX = 0.0001 ! ! R8 R(5,6) 1.4049 -DE/DX = -0.0002 ! ! R9 R(5,10) 1.3852 -DE/DX = 0.0001 ! ! R10 R(6,7) 1.3821 -DE/DX = 0.0001 ! ! R11 R(7,8) 1.3966 -DE/DX = 0.0 ! ! R12 R(7,14) 1.0836 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3929 -DE/DX = 0.0001 ! ! R14 R(8,13) 1.0832 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3986 -DE/DX = 0.0 ! ! R16 R(9,12) 1.0838 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0837 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3986 -DE/DX = 0.0 ! ! R19 R(15,22) 1.0837 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3929 -DE/DX = 0.0001 ! ! R21 R(16,21) 1.0838 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3966 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0832 -DE/DX = 0.0 ! ! R24 R(18,19) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.5039 -DE/DX = 0.0 ! ! A2 A(2,1,6) 127.5039 -DE/DX = 0.0 ! ! A3 A(3,1,6) 104.9922 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.9299 -DE/DX = 0.0 ! ! A5 A(1,3,18) 129.3843 -DE/DX = 0.0 ! ! A6 A(4,3,18) 121.6859 -DE/DX = 0.0 ! ! A7 A(3,4,5) 108.574 -DE/DX = 0.0 ! ! A8 A(3,4,15) 119.9836 -DE/DX = 0.0 ! ! A9 A(5,4,15) 131.4424 -DE/DX = 0.0 ! ! A10 A(4,5,6) 108.574 -DE/DX = 0.0 ! ! A11 A(4,5,10) 131.4424 -DE/DX = 0.0 ! ! A12 A(6,5,10) 119.9836 -DE/DX = 0.0 ! ! A13 A(1,6,5) 108.9299 -DE/DX = 0.0 ! ! A14 A(1,6,7) 129.3843 -DE/DX = 0.0 ! ! A15 A(5,6,7) 121.6859 -DE/DX = 0.0 ! ! A16 A(6,7,8) 118.2871 -DE/DX = 0.0 ! ! A17 A(6,7,14) 120.3187 -DE/DX = 0.0 ! ! A18 A(8,7,14) 121.3942 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.3007 -DE/DX = 0.0 ! ! A20 A(7,8,13) 120.0081 -DE/DX = 0.0 ! ! A21 A(9,8,13) 119.6913 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.2552 -DE/DX = 0.0 ! ! A23 A(8,9,12) 119.4017 -DE/DX = 0.0 ! ! A24 A(10,9,12) 119.3431 -DE/DX = 0.0 ! ! A25 A(5,10,9) 118.4876 -DE/DX = 0.0 ! ! A26 A(5,10,11) 121.4126 -DE/DX = 0.0 ! ! A27 A(9,10,11) 120.0998 -DE/DX = 0.0 ! ! A28 A(4,15,16) 118.4876 -DE/DX = 0.0 ! ! A29 A(4,15,22) 121.4126 -DE/DX = 0.0 ! ! A30 A(16,15,22) 120.0998 -DE/DX = 0.0 ! ! A31 A(15,16,17) 121.2552 -DE/DX = 0.0 ! ! A32 A(15,16,21) 119.3431 -DE/DX = 0.0 ! ! A33 A(17,16,21) 119.4017 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.3007 -DE/DX = 0.0 ! ! A35 A(16,17,20) 119.6913 -DE/DX = 0.0 ! ! A36 A(18,17,20) 120.0081 -DE/DX = 0.0 ! ! A37 A(3,18,17) 118.2871 -DE/DX = 0.0 ! ! A38 A(3,18,19) 120.3187 -DE/DX = 0.0 ! ! A39 A(17,18,19) 121.3942 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,18) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,18) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,4,15) 180.0 -DE/DX = 0.0 ! ! D11 D(18,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(18,3,4,15) 0.0 -DE/DX = 0.0 ! ! D13 D(1,3,18,17) 180.0 -DE/DX = 0.0 ! ! D14 D(1,3,18,19) 0.0 -DE/DX = 0.0 ! ! D15 D(4,3,18,17) 0.0 -DE/DX = 0.0 ! ! D16 D(4,3,18,19) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(15,4,5,10) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,15,16) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,15,22) 180.0 -DE/DX = 0.0 ! ! D23 D(5,4,15,16) 180.0 -DE/DX = 0.0 ! ! D24 D(5,4,15,22) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,10,9) 180.0 -DE/DX = 0.0 ! ! D30 D(4,5,10,11) 0.0 -DE/DX = 0.0 ! ! D31 D(6,5,10,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,5,10,11) 180.0 -DE/DX = 0.0 ! ! D33 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D34 D(1,6,7,14) 0.0 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D36 D(5,6,7,14) 180.0 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D38 D(6,7,8,13) 180.0 -DE/DX = 0.0 ! ! D39 D(14,7,8,9) 180.0 -DE/DX = 0.0 ! ! D40 D(14,7,8,13) 0.0 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) 180.0 -DE/DX = 0.0 ! ! D43 D(13,8,9,10) 180.0 -DE/DX = 0.0 ! ! D44 D(13,8,9,12) 0.0 -DE/DX = 0.0 ! ! D45 D(8,9,10,5) 0.0 -DE/DX = 0.0 ! ! D46 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D47 D(12,9,10,5) 180.0 -DE/DX = 0.0 ! ! D48 D(12,9,10,11) 0.0 -DE/DX = 0.0 ! ! D49 D(4,15,16,17) 0.0 -DE/DX = 0.0 ! ! D50 D(4,15,16,21) 180.0 -DE/DX = 0.0 ! ! D51 D(22,15,16,17) 180.0 -DE/DX = 0.0 ! ! D52 D(22,15,16,21) 0.0 -DE/DX = 0.0 ! ! D53 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D54 D(15,16,17,20) 180.0 -DE/DX = 0.0 ! ! D55 D(21,16,17,18) 180.0 -DE/DX = 0.0 ! ! D56 D(21,16,17,20) 0.0 -DE/DX = 0.0 ! ! D57 D(16,17,18,3) 0.0 -DE/DX = 0.0 ! ! D58 D(16,17,18,19) 180.0 -DE/DX = 0.0 ! ! D59 D(20,17,18,3) 180.0 -DE/DX = 0.0 ! ! D60 D(20,17,18,19) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140279D+01 0.356553D+01 0.118933D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.140279D+01 -0.356553D+01 -0.118933D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.158028D+03 0.234173D+02 0.260553D+02 aniso 0.133754D+03 0.198202D+02 0.220530D+02 xx 0.230920D+03 0.342188D+02 0.380736D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.771026D+02 0.114254D+02 0.127125D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.166061D+03 0.246077D+02 0.273798D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000003 -0.27268249 8 0.00000000 0.00000003 -2.56215424 6 2.24603039 -0.00000001 1.45100080 6 1.40039980 0.00000001 3.96751185 6 -1.40039980 0.00000006 3.96751185 6 -2.24603039 0.00000007 1.45100080 6 -4.78979658 0.00000012 0.85849454 6 -6.53507754 0.00000015 2.83819962 6 -5.70857358 0.00000013 5.33726043 6 -3.13293175 0.00000009 5.92975407 1 -2.52923182 0.00000008 7.88664287 1 -7.08684594 0.00000016 6.85207430 1 -8.54169445 0.00000018 2.43392724 1 -5.39556185 0.00000013 -1.09758791 6 3.13293175 -0.00000002 5.92975407 6 5.70857359 -0.00000007 5.33726043 6 6.53507754 -0.00000008 2.83819962 6 4.78979659 -0.00000005 0.85849454 1 5.39556185 -0.00000006 -1.09758791 1 8.54169445 -0.00000012 2.43392724 1 7.08684594 -0.00000009 6.85207430 1 2.52923182 -0.00000001 7.88664287 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140279D+01 0.356553D+01 0.118933D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.140279D+01 0.356553D+01 0.118933D+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 0.158028D+03 0.234173D+02 0.260553D+02 aniso 0.133754D+03 0.198202D+02 0.220530D+02 xx 0.230920D+03 0.342188D+02 0.380736D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.771026D+02 0.114254D+02 0.127125D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.166061D+03 0.246077D+02 0.273798D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C13H8O1\BESSELMAN\25-De c-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C13H8O UW-Bootcamp 9-fluorenone\\0,1\C,0.0000000005,-0. 0000000152,0.1442973596\O,0.0000000008,0.0000000042,1.3558336331\C,1.1 885480978,-0.0000000088,-0.7678365586\C,0.7410596589,-0.000000038,-2.0 995168534\C,-0.741059659,-0.000000064,-2.0995168531\C,-1.1885480973,-0 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81878,0.,-0.1230268,0.1891575,0.,-0.0286045,0.,-0.0811962,0.,0.1133638 ,0.,0.1389113,0.0697804,0.,-0.0148273,0.,0.1279344,0.,-0.0613137,0.,-0 .0202351,-0.1001071,0.,-0.0245864,0.,0.1379449,0.,-0.0239587,0.,0.0649 557,-0.0221995,0.,0.0783212,0.,0.1301991,0.,0.0892899,0.,-0.0161596,0. 0586267,0.,-0.066538,0.,0.1292876,0.,-0.0311036,0.,-0.0616783\Polar=23 0.9200005,0.0000027,77.1025827,0.0000004,0.0000014,166.0609937\Quadrup ole=9.2525936,-5.429275,-3.8233186,0.0000003,0.,0.\PG=C02V [C2(C1O1),S GV(C12H8)]\NImag=0\\0.43119041,0.,0.19784756,0.,0.00000001,0.95597976, -0.10201726,0.,0.,0.07968266,0.,-0.06246910,-0.00000001,0.,0.02605501, 0.,-0.00000001,-0.69525914,0.,0.00000001,0.80098745,-0.15448221,0.,-0. 00040470,0.01456324,0.,0.02891423,0.73707484,0.,-0.07704012,0.,0.,0.01 779813,0.,0.00000001,0.13652871,0.02964481,0.,-0.09958892,0.03749491,0 .,-0.05308137,0.06943365,0.,0.59226245,0.01961130,0.,0.01943162,-0.009 24372,0.,0.00638690,-0.13124510,0.,-0.07194216,0.64075658,0.,-0.000019 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OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 2 hours 47 minutes 42.9 seconds. Elapsed time: 0 days 0 hours 13 minutes 59.8 seconds. File lengths (MBytes): RWF= 228 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:05:31 2021.