Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/630953/Gau-25306.inp" -scrdir="/scratch/webmo-13362/630953/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25307. 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 21-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connec tivity ---------------------------------------------------------------------- 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=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 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=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; ------------------ C14H12O2 benzoin C ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.54616 B2 1.49977 B3 1.4035 B4 1.39488 B5 1.39544 B6 1.39813 B7 1.40533 B8 1.0849 B9 1.08662 B10 1.08682 B11 1.08653 B12 1.0844 B13 1.218 B14 1.52411 B15 1.39879 B16 1.39656 B17 1.39515 B18 1.39801 B19 1.40297 B20 1.08597 B21 1.08679 B22 1.08673 B23 1.08678 B24 1.08813 B25 1.4189 B26 0.97011 B27 1.09962 A1 119.75843 A2 124.09579 A3 120.44974 A4 120.14663 A5 119.87715 A6 118.83444 A7 118.03442 A8 119.92314 A9 120.10269 A10 119.73361 A11 118.76707 A12 119.35763 A13 109.69342 A14 121.4925 A15 120.52325 A16 119.97057 A17 119.80894 A18 119.22271 A19 118.91961 A20 119.74673 A21 120.10871 A22 120.18736 A23 119.76275 A24 106.36978 A25 106.75325 A26 109.49003 D1 4.59979 D2 179.93924 D3 -0.1514 D4 0.04866 D5 0.167 D6 179.88088 D7 179.9873 D8 179.98903 D9 179.95072 D10 179.98061 D11 -177.79019 D12 84.7855 D13 -118.20399 D14 -178.68824 D15 0.20964 D16 0.09814 D17 -0.38637 D18 -179.78733 D19 179.89045 D20 179.94574 D21 -179.5395 D22 179.0903 D23 -153.84696 D24 -167.2555 D25 -34.66365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5462 estimate D2E/DX2 ! ! R2 R(1,15) 1.5241 estimate D2E/DX2 ! ! R3 R(1,26) 1.4189 estimate D2E/DX2 ! ! R4 R(1,28) 1.0996 estimate D2E/DX2 ! ! R5 R(2,3) 1.4998 estimate D2E/DX2 ! ! R6 R(2,14) 1.218 estimate D2E/DX2 ! ! R7 R(3,4) 1.4035 estimate D2E/DX2 ! ! R8 R(3,8) 1.4053 estimate D2E/DX2 ! ! R9 R(4,5) 1.3949 estimate D2E/DX2 ! ! R10 R(4,13) 1.0844 estimate D2E/DX2 ! ! R11 R(5,6) 1.3954 estimate D2E/DX2 ! ! R12 R(5,12) 1.0865 estimate D2E/DX2 ! ! R13 R(6,7) 1.3981 estimate D2E/DX2 ! ! R14 R(6,11) 1.0868 estimate D2E/DX2 ! ! R15 R(7,8) 1.3906 estimate D2E/DX2 ! ! R16 R(7,10) 1.0866 estimate D2E/DX2 ! ! R17 R(8,9) 1.0849 estimate D2E/DX2 ! ! R18 R(15,16) 1.3988 estimate D2E/DX2 ! ! R19 R(15,20) 1.403 estimate D2E/DX2 ! ! R20 R(16,17) 1.3966 estimate D2E/DX2 ! ! R21 R(16,25) 1.0881 estimate D2E/DX2 ! ! R22 R(17,18) 1.3951 estimate D2E/DX2 ! ! R23 R(17,24) 1.0868 estimate D2E/DX2 ! ! R24 R(18,19) 1.398 estimate D2E/DX2 ! ! R25 R(18,23) 1.0867 estimate D2E/DX2 ! ! R26 R(19,20) 1.3934 estimate D2E/DX2 ! ! R27 R(19,22) 1.0868 estimate D2E/DX2 ! ! R28 R(20,21) 1.086 estimate D2E/DX2 ! ! R29 R(26,27) 0.9701 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.6934 estimate D2E/DX2 ! ! A2 A(2,1,26) 106.3698 estimate D2E/DX2 ! ! A3 A(2,1,28) 109.49 estimate D2E/DX2 ! ! A4 A(15,1,26) 112.0391 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.9012 estimate D2E/DX2 ! ! A6 A(26,1,28) 110.3039 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.7584 estimate D2E/DX2 ! ! A8 A(1,2,14) 119.3576 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.8464 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.0958 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.0694 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.8344 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4497 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.7831 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.7671 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1466 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7336 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.1197 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.8771 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0201 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.1027 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.9882 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0886 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9231 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.7036 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.0344 estimate D2E/DX2 ! ! A27 A(7,8,9) 121.262 estimate D2E/DX2 ! ! A28 A(1,15,16) 121.4925 estimate D2E/DX2 ! ! A29 A(1,15,20) 119.2633 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.2227 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.5232 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.7628 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.7119 estimate D2E/DX2 ! ! A34 A(16,17,18) 119.9706 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.8411 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.1874 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.8089 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.0821 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.1087 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.2297 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0234 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.7467 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.2437 estimate D2E/DX2 ! ! A44 A(15,20,21) 118.9196 estimate D2E/DX2 ! ! A45 A(19,20,21) 120.8367 estimate D2E/DX2 ! ! A46 A(1,26,27) 106.7533 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 84.7855 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -93.0047 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -153.847 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 28.3629 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -34.6637 estimate D2E/DX2 ! ! D6 D(28,1,2,14) 147.5462 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -118.204 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 63.4948 estimate D2E/DX2 ! ! D9 D(26,1,15,16) 123.9021 estimate D2E/DX2 ! ! D10 D(26,1,15,20) -54.3991 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 1.6056 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -176.6956 estimate D2E/DX2 ! ! D13 D(2,1,26,27) -167.2555 estimate D2E/DX2 ! ! D14 D(15,1,26,27) -47.3993 estimate D2E/DX2 ! ! D15 D(28,1,26,27) 74.0944 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 4.5998 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -175.6243 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -177.6436 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 2.1324 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 179.9392 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -0.1955 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.167 estimate D2E/DX2 ! ! D23 D(8,3,4,13) -179.9677 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -179.8707 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 0.0927 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -0.0826 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 179.8809 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.1514 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 179.9507 estimate D2E/DX2 ! ! D30 D(13,4,5,6) 179.9806 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 0.0827 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.0487 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -179.9047 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 179.9462 estimate D2E/DX2 ! ! D35 D(12,5,6,11) -0.0072 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 0.0357 estimate D2E/DX2 ! ! D37 D(5,6,7,10) -179.9696 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 179.989 estimate D2E/DX2 ! ! D39 D(11,6,7,10) -0.0163 estimate D2E/DX2 ! ! D40 D(6,7,8,3) -0.018 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.9802 estimate D2E/DX2 ! ! D42 D(10,7,8,3) 179.9873 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.025 estimate D2E/DX2 ! ! D44 D(1,15,16,17) -178.6882 estimate D2E/DX2 ! ! D45 D(1,15,16,25) 0.7884 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.3864 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.0903 estimate D2E/DX2 ! ! D48 D(1,15,20,19) 178.5987 estimate D2E/DX2 ! ! D49 D(1,15,20,21) -1.4472 estimate D2E/DX2 ! ! D50 D(16,15,20,19) 0.2585 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.7873 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.2096 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.8485 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.2673 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.3716 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 0.0981 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.9273 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.5395 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.2896 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.2252 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.9303 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.9457 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.1013 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.0455 estimate D2E/DX2 ! ! D65 D(18,19,20,21) -179.9078 estimate D2E/DX2 ! ! D66 D(22,19,20,15) 179.8904 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.0629 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= 152 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.546160 3 6 0 1.301992 0.000000 2.290563 4 6 0 2.560022 0.093206 1.675351 5 6 0 3.724565 0.087364 2.443137 6 6 0 3.647082 -0.008322 3.833139 7 6 0 2.398922 -0.099512 4.456479 8 6 0 1.237871 -0.095476 3.691180 9 1 0 0.258750 -0.164912 4.153242 10 1 0 2.334565 -0.173668 5.538658 11 1 0 4.555687 -0.011130 4.429463 12 1 0 4.692436 0.159301 1.954679 13 1 0 2.646253 0.168777 0.597027 14 8 0 -1.060793 -0.040933 2.143297 15 6 0 0.130416 -1.429027 -0.513606 16 6 0 1.222470 -1.829438 -1.290586 17 6 0 1.307977 -3.137066 -1.773462 18 6 0 0.296770 -4.054003 -1.485161 19 6 0 -0.800698 -3.658820 -0.714560 20 6 0 -0.884923 -2.354895 -0.230450 21 1 0 -1.732203 -2.037786 0.370296 22 1 0 -1.590948 -4.369921 -0.488828 23 1 0 0.360883 -5.071665 -1.860974 24 1 0 2.160199 -3.435579 -2.378197 25 1 0 2.007605 -1.114435 -1.527981 26 8 0 -1.222007 0.600058 -0.399897 27 1 0 -1.323950 0.421817 -1.348031 28 1 0 0.852621 0.589583 -0.366882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546160 0.000000 3 C 2.634742 1.499773 0.000000 4 C 3.060916 2.564974 1.403501 0.000000 5 C 4.455215 3.832047 2.428945 1.394880 0.000000 6 C 5.290957 4.304828 2.806965 2.418275 1.395444 7 C 5.062108 3.772889 2.429887 2.792448 2.417809 8 C 3.894387 2.478418 1.405331 2.418109 2.788313 9 H 4.164561 2.625077 2.141290 3.391522 3.872981 10 H 6.013076 4.628217 3.412695 3.879071 3.403305 11 H 6.354097 5.391461 3.893783 3.402748 2.155448 12 H 5.085774 4.712878 3.410763 2.151646 1.086526 13 H 2.718011 2.816379 2.168775 1.084403 2.139511 14 O 2.391794 1.218003 2.367724 3.653392 4.796459 15 C 1.524112 2.510331 3.358284 3.607175 4.894862 16 C 2.550860 3.590042 4.022163 3.779205 4.886235 17 C 3.833686 4.750986 5.133957 4.888413 5.832371 18 C 4.327668 5.070692 5.630409 5.684232 6.658244 19 C 3.812962 4.374807 5.180641 5.575287 6.669554 20 C 2.526208 3.079767 4.084561 4.636046 5.861747 21 H 2.700040 2.921601 4.128721 4.966638 6.212025 22 H 4.676139 5.076268 5.932144 6.467900 7.531168 23 H 5.414356 6.120505 6.621385 6.634584 7.513675 24 H 4.703773 5.645373 5.859782 5.389196 6.172813 25 H 2.758110 3.837028 4.039943 3.467694 4.490217 26 O 1.418904 2.374975 3.737542 4.343650 5.728374 27 H 1.935965 3.210469 4.506980 4.932957 6.322366 28 H 1.099624 2.175844 2.758905 2.707826 4.049258 6 7 8 9 10 6 C 0.000000 7 C 1.398131 0.000000 8 C 2.414962 1.390589 0.000000 9 H 3.407019 2.162537 1.084897 0.000000 10 H 2.158433 1.086624 2.149889 2.495689 0.000000 11 H 1.086819 2.158744 3.400012 4.308552 2.487994 12 H 2.156263 3.403849 3.874837 4.959472 4.302943 13 H 3.391967 3.876663 3.409861 4.296299 4.963278 14 O 5.002071 4.162196 2.771782 2.407581 4.803598 15 C 5.768841 5.622764 4.548081 4.836727 6.562324 16 C 5.953802 6.115998 5.274927 5.773618 7.114555 17 C 6.833331 7.016342 6.254478 6.712704 7.956299 18 C 7.475053 7.440438 6.584080 6.849676 8.279108 19 C 7.334197 7.045984 6.021937 6.084844 7.815298 20 C 6.523666 6.151235 4.999041 5.031975 6.957403 21 H 6.711684 6.125356 4.860265 4.667144 6.835605 22 H 8.070929 7.655816 6.614043 6.530873 8.327591 23 H 8.298160 8.293740 7.507195 7.762568 9.090673 24 H 7.248282 7.609147 6.988871 7.548011 8.564289 25 H 5.714278 6.082513 5.373120 6.019667 7.136479 26 O 6.480489 6.097944 4.824073 4.848597 6.965220 27 H 7.193100 6.915482 5.676633 5.754406 7.820857 28 H 5.080027 5.111820 4.133472 4.620981 6.136294 11 12 13 14 15 11 H 0.000000 12 H 2.484412 0.000000 13 H 4.285542 2.455641 0.000000 14 O 6.064017 5.759801 4.022079 0.000000 15 C 6.784349 5.424688 3.180553 3.225665 0.000000 16 C 6.865533 5.150485 3.095659 4.494840 1.398788 17 C 7.667814 6.018275 4.282382 5.526129 2.427197 18 C 8.334625 6.993304 5.261886 5.577939 2.803942 19 C 8.273904 7.202598 5.315283 4.617802 2.424734 20 C 7.537126 6.496376 4.418466 3.319642 1.402969 21 H 7.753821 6.972334 4.908279 2.753496 2.149702 22 H 8.998321 8.121915 6.303390 5.094043 3.407722 23 H 9.098077 7.790030 6.223096 6.585105 3.890673 24 H 7.988082 6.173265 4.698892 6.507097 3.409248 25 H 6.572758 4.578171 2.563233 4.903647 2.156795 26 O 7.555000 6.381138 4.017872 2.627679 2.441140 27 H 8.254515 6.868312 4.428294 3.531679 2.497412 28 H 6.089210 4.507656 2.079258 3.218649 2.148928 16 17 18 19 20 16 C 0.000000 17 C 1.396557 0.000000 18 C 2.417326 1.395145 0.000000 19 C 2.787769 2.416612 1.398010 0.000000 20 C 2.416836 2.793114 2.420261 1.393440 0.000000 21 H 3.395884 3.879022 3.409484 2.161566 1.085973 22 H 3.874557 3.402056 2.157769 1.086791 2.150711 23 H 3.402898 2.155765 1.086731 2.158626 3.404626 24 H 2.154512 1.086783 2.156925 3.403592 3.879879 25 H 1.088128 2.154246 3.401448 3.875838 3.404269 26 O 3.559669 4.717371 5.014455 4.291219 2.978941 27 H 3.399368 4.446760 4.762195 4.162533 3.025204 28 H 2.615661 4.009205 4.808576 4.572010 3.421641 21 22 23 24 25 21 H 0.000000 22 H 2.489357 0.000000 23 H 4.308596 2.486941 0.000000 24 H 4.965766 4.302768 2.486330 0.000000 25 H 4.294438 4.962622 4.299099 2.476664 0.000000 26 O 2.794945 4.984448 6.067020 5.624887 3.826546 27 H 3.028029 4.875476 5.768892 5.299060 3.673106 28 H 3.758698 5.530152 5.875700 4.685838 2.363433 26 27 28 26 O 0.000000 27 H 0.970113 0.000000 28 H 2.074917 2.393379 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643845 1.056466 -1.015982 2 6 0 0.543865 1.308185 -0.058594 3 6 0 1.687741 0.338945 -0.020626 4 6 0 1.811295 -0.766209 -0.876887 5 6 0 2.910021 -1.619575 -0.775612 6 6 0 3.899171 -1.378296 0.178658 7 6 0 3.787137 -0.279034 1.035304 8 6 0 2.691014 0.570870 0.935726 9 1 0 2.583428 1.429901 1.589555 10 1 0 4.555621 -0.087633 1.779313 11 1 0 4.755150 -2.043643 0.254739 12 1 0 2.993553 -2.472175 -1.443919 13 1 0 1.056041 -0.974564 -1.626626 14 8 0 0.517429 2.272474 0.685031 15 6 0 -1.646579 0.118236 -0.354797 16 6 0 -1.950092 -1.131721 -0.904429 17 6 0 -2.892416 -1.964014 -0.296412 18 6 0 -3.542259 -1.548462 0.866107 19 6 0 -3.248460 -0.297736 1.417287 20 6 0 -2.306349 0.531752 0.812264 21 1 0 -2.069462 1.504567 1.232804 22 1 0 -3.753428 0.029942 2.322134 23 1 0 -4.276704 -2.194159 1.340079 24 1 0 -3.121536 -2.931917 -0.734321 25 1 0 -1.454514 -1.454978 -1.817627 26 8 0 -1.208492 2.327798 -1.295583 27 1 0 -2.064615 2.165846 -1.722132 28 1 0 -0.276491 0.590188 -1.941622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8829132 0.3469827 0.2993276 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.1124922958 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.48D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 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. Inv3: Mode=1 IEnd= 14493612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2183. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 537 480. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2183. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 528 473. Error on total polarization charges = 0.01779 SCF Done: E(RB3LYP) = -691.368977343 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14174 -19.12846 -10.27778 -10.24766 -10.19985 Alpha occ. eigenvalues -- -10.19729 -10.19652 -10.19310 -10.19055 -10.18935 Alpha occ. eigenvalues -- -10.18855 -10.18751 -10.18503 -10.18475 -10.18438 Alpha occ. eigenvalues -- -10.18403 -1.06841 -1.03773 -0.87581 -0.87031 Alpha occ. eigenvalues -- -0.79318 -0.77154 -0.76400 -0.75870 -0.71358 Alpha occ. eigenvalues -- -0.64351 -0.62271 -0.62049 -0.60679 -0.56555 Alpha occ. eigenvalues -- -0.54641 -0.52533 -0.51130 -0.48773 -0.48354 Alpha occ. eigenvalues -- -0.46883 -0.45759 -0.44877 -0.44815 -0.43968 Alpha occ. eigenvalues -- -0.43426 -0.43098 -0.41231 -0.39174 -0.37960 Alpha occ. eigenvalues -- -0.37419 -0.37336 -0.36065 -0.35716 -0.35223 Alpha occ. eigenvalues -- -0.30361 -0.28159 -0.27576 -0.27228 -0.26731 Alpha occ. eigenvalues -- -0.25725 Alpha virt. eigenvalues -- -0.08126 -0.03354 -0.02752 -0.02375 -0.00279 Alpha virt. eigenvalues -- 0.00983 0.01266 0.01719 0.02229 0.03149 Alpha virt. eigenvalues -- 0.03420 0.03926 0.04026 0.04659 0.05427 Alpha virt. eigenvalues -- 0.05816 0.06569 0.07213 0.07280 0.07646 Alpha virt. eigenvalues -- 0.08220 0.08690 0.09454 0.10424 0.10689 Alpha virt. eigenvalues -- 0.11083 0.11431 0.11789 0.11984 0.12666 Alpha virt. eigenvalues -- 0.12968 0.13273 0.13992 0.14341 0.14682 Alpha virt. eigenvalues -- 0.15051 0.15438 0.15676 0.15910 0.16378 Alpha virt. eigenvalues -- 0.16896 0.17303 0.17444 0.17939 0.18176 Alpha virt. eigenvalues -- 0.18565 0.18845 0.19200 0.19711 0.19928 Alpha virt. eigenvalues -- 0.20250 0.20878 0.20981 0.21306 0.21450 Alpha virt. eigenvalues -- 0.21929 0.22252 0.22542 0.22806 0.23269 Alpha virt. eigenvalues -- 0.23393 0.23679 0.24241 0.24593 0.25054 Alpha virt. eigenvalues -- 0.25470 0.25883 0.25981 0.26613 0.26809 Alpha virt. eigenvalues -- 0.27202 0.27473 0.27887 0.28412 0.29046 Alpha virt. eigenvalues -- 0.29820 0.30078 0.30542 0.31257 0.31997 Alpha virt. eigenvalues -- 0.32137 0.32243 0.32566 0.33418 0.33917 Alpha virt. eigenvalues -- 0.34275 0.34855 0.36078 0.37177 0.37623 Alpha virt. eigenvalues -- 0.38952 0.40584 0.41726 0.41835 0.44651 Alpha virt. eigenvalues -- 0.45316 0.45874 0.46768 0.48713 0.48809 Alpha virt. eigenvalues -- 0.49113 0.49940 0.50677 0.51125 0.51259 Alpha virt. eigenvalues -- 0.51735 0.51923 0.52574 0.52884 0.53751 Alpha virt. eigenvalues -- 0.53784 0.54341 0.54852 0.55456 0.57015 Alpha virt. eigenvalues -- 0.57155 0.58612 0.59030 0.59677 0.60214 Alpha virt. eigenvalues -- 0.60914 0.62039 0.62431 0.62656 0.63306 Alpha virt. eigenvalues -- 0.63783 0.63945 0.64027 0.64610 0.65014 Alpha virt. eigenvalues -- 0.65814 0.66137 0.67002 0.67235 0.67986 Alpha virt. eigenvalues -- 0.68175 0.68849 0.70083 0.70787 0.71088 Alpha virt. eigenvalues -- 0.72233 0.72746 0.73402 0.73542 0.75101 Alpha virt. eigenvalues -- 0.75513 0.76296 0.76545 0.77040 0.77597 Alpha virt. eigenvalues -- 0.78145 0.78676 0.79159 0.79615 0.80417 Alpha virt. eigenvalues -- 0.80989 0.81379 0.82030 0.82224 0.82484 Alpha virt. eigenvalues -- 0.82810 0.83089 0.83797 0.84063 0.85079 Alpha virt. eigenvalues -- 0.85365 0.86248 0.88195 0.89378 0.90717 Alpha virt. eigenvalues -- 0.91659 0.93708 0.96902 0.96982 0.98782 Alpha virt. eigenvalues -- 1.00043 1.01807 1.02270 1.04384 1.06578 Alpha virt. eigenvalues -- 1.07307 1.08898 1.10191 1.11118 1.11929 Alpha virt. eigenvalues -- 1.12759 1.14159 1.14922 1.16051 1.16632 Alpha virt. eigenvalues -- 1.16763 1.18215 1.19530 1.19998 1.20172 Alpha virt. eigenvalues -- 1.21520 1.23447 1.23696 1.24318 1.25654 Alpha virt. eigenvalues -- 1.26185 1.27023 1.27582 1.29416 1.30261 Alpha virt. eigenvalues -- 1.30928 1.32056 1.32285 1.32892 1.33228 Alpha virt. eigenvalues -- 1.33887 1.34517 1.35087 1.35780 1.36827 Alpha virt. eigenvalues -- 1.36959 1.39207 1.39721 1.42429 1.45247 Alpha virt. eigenvalues -- 1.47048 1.47147 1.48612 1.48740 1.50984 Alpha virt. eigenvalues -- 1.51949 1.52885 1.54281 1.55521 1.56028 Alpha virt. eigenvalues -- 1.57011 1.57870 1.60089 1.60485 1.60776 Alpha virt. eigenvalues -- 1.61507 1.63648 1.65420 1.65924 1.66761 Alpha virt. eigenvalues -- 1.67647 1.71179 1.72070 1.72884 1.74778 Alpha virt. eigenvalues -- 1.77541 1.77817 1.78301 1.78850 1.81009 Alpha virt. eigenvalues -- 1.84525 1.89087 1.91869 1.93255 1.93565 Alpha virt. eigenvalues -- 1.96027 1.96628 1.99075 2.00044 2.02705 Alpha virt. eigenvalues -- 2.07825 2.10027 2.11858 2.16844 2.18168 Alpha virt. eigenvalues -- 2.18372 2.20756 2.22256 2.22811 2.31848 Alpha virt. eigenvalues -- 2.32345 2.33090 2.34091 2.34641 2.37961 Alpha virt. eigenvalues -- 2.39075 2.43913 2.46013 2.56363 2.58398 Alpha virt. eigenvalues -- 2.59365 2.61707 2.63708 2.63780 2.65356 Alpha virt. eigenvalues -- 2.65621 2.65903 2.67029 2.67210 2.72114 Alpha virt. eigenvalues -- 2.72766 2.74294 2.74738 2.75591 2.76311 Alpha virt. eigenvalues -- 2.77151 2.78283 2.81570 2.82190 2.82773 Alpha virt. eigenvalues -- 2.83525 2.84051 2.84080 2.86786 2.89071 Alpha virt. eigenvalues -- 2.90264 2.90967 2.93793 2.95384 2.96214 Alpha virt. eigenvalues -- 2.97402 3.00069 3.01587 3.03436 3.06933 Alpha virt. eigenvalues -- 3.07852 3.10304 3.10885 3.11384 3.11659 Alpha virt. eigenvalues -- 3.12641 3.14131 3.14948 3.16849 3.17992 Alpha virt. eigenvalues -- 3.18237 3.22117 3.23378 3.25447 3.28568 Alpha virt. eigenvalues -- 3.29021 3.29226 3.29584 3.30448 3.30578 Alpha virt. eigenvalues -- 3.31726 3.32566 3.33528 3.34276 3.36069 Alpha virt. eigenvalues -- 3.36585 3.38328 3.40752 3.42117 3.43787 Alpha virt. eigenvalues -- 3.44320 3.45240 3.46122 3.47457 3.48602 Alpha virt. eigenvalues -- 3.49508 3.51729 3.52409 3.54790 3.55861 Alpha virt. eigenvalues -- 3.56303 3.56865 3.56919 3.57906 3.58770 Alpha virt. eigenvalues -- 3.59486 3.60127 3.60942 3.62138 3.63104 Alpha virt. eigenvalues -- 3.63946 3.66129 3.66315 3.67727 3.68983 Alpha virt. eigenvalues -- 3.70356 3.71780 3.73097 3.74314 3.75018 Alpha virt. eigenvalues -- 3.75751 3.75961 3.76500 3.77724 3.79933 Alpha virt. eigenvalues -- 3.80816 3.83561 3.85202 3.85741 3.88759 Alpha virt. eigenvalues -- 3.90133 3.91295 3.91518 3.92098 3.93384 Alpha virt. eigenvalues -- 3.94065 3.94758 3.96785 3.97216 3.99755 Alpha virt. eigenvalues -- 4.03108 4.06536 4.08833 4.10778 4.11695 Alpha virt. eigenvalues -- 4.16322 4.21984 4.28800 4.36610 4.51881 Alpha virt. eigenvalues -- 4.52234 4.55975 4.57442 4.63172 4.64790 Alpha virt. eigenvalues -- 4.80926 4.81561 4.86592 4.90173 5.10674 Alpha virt. eigenvalues -- 5.13861 5.27134 5.27491 5.39245 5.50010 Alpha virt. eigenvalues -- 5.84519 6.06562 6.82875 6.87136 6.89757 Alpha virt. eigenvalues -- 7.04153 7.04870 7.07386 7.19559 7.25627 Alpha virt. eigenvalues -- 7.29017 7.39175 23.66453 23.67362 23.88733 Alpha virt. eigenvalues -- 23.97082 23.98414 23.99241 24.03089 24.07435 Alpha virt. eigenvalues -- 24.08572 24.10002 24.11229 24.13813 24.16908 Alpha virt. eigenvalues -- 24.18971 50.00548 50.06518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.928859 -0.996109 -0.330782 0.215790 -0.223320 0.012434 2 C -0.996109 8.626099 -2.652982 -0.089161 -0.004258 0.011507 3 C -0.330782 -2.652982 9.557140 -0.091423 0.088340 -0.603455 4 C 0.215790 -0.089161 -0.091423 8.072936 -0.585213 0.228992 5 C -0.223320 -0.004258 0.088340 -0.585213 6.883583 0.127799 6 C 0.012434 0.011507 -0.603455 0.228992 0.127799 5.358047 7 C -0.153056 -0.108968 0.280032 -0.040092 0.385613 0.183077 8 C -0.288555 1.069131 -1.511015 -1.468900 -0.810907 0.397749 9 H 0.009274 0.000221 -0.121397 0.000827 -0.010434 0.030131 10 H 0.000180 0.004380 0.021623 -0.010259 0.024702 -0.082153 11 H 0.000412 0.000350 -0.004542 0.031010 -0.082332 0.452192 12 H 0.002436 -0.001778 0.040831 -0.064652 0.433356 -0.084606 13 H -0.027947 0.019104 -0.107077 0.429009 -0.031409 0.017973 14 O 0.001715 0.385464 0.028620 -0.032778 -0.012679 -0.004101 15 C -1.622415 -0.204689 0.391061 0.148462 -0.002897 -0.027087 16 C 0.992225 -0.648106 -0.216982 0.195057 0.205945 0.017845 17 C -0.302710 -0.013266 -0.108735 0.029770 0.055314 0.007186 18 C -0.100753 0.020901 0.015910 -0.009793 0.011139 -0.000426 19 C -0.855953 -0.084020 0.175732 -0.056376 0.003390 0.001142 20 C -0.742471 0.660071 0.430612 -0.372702 -0.083938 -0.013008 21 H -0.038137 0.034135 -0.009752 0.000027 -0.000051 0.000034 22 H 0.002174 -0.000362 -0.000075 0.000018 -0.000020 0.000005 23 H 0.002583 -0.000638 0.000132 -0.000059 -0.000053 0.000001 24 H 0.001834 0.000848 -0.000130 0.000130 -0.000200 0.000010 25 H -0.011116 0.003070 -0.005435 -0.005161 0.005151 0.000024 26 O 0.076419 0.050060 -0.004867 -0.020950 -0.008761 -0.000847 27 H 0.092591 -0.087813 0.012390 0.006958 0.001298 0.000108 28 H 0.208963 -0.022571 0.000844 -0.003089 0.033027 0.001479 7 8 9 10 11 12 1 C -0.153056 -0.288555 0.009274 0.000180 0.000412 0.002436 2 C -0.108968 1.069131 0.000221 0.004380 0.000350 -0.001778 3 C 0.280032 -1.511015 -0.121397 0.021623 -0.004542 0.040831 4 C -0.040092 -1.468900 0.000827 -0.010259 0.031010 -0.064652 5 C 0.385613 -0.810907 -0.010434 0.024702 -0.082332 0.433356 6 C 0.183077 0.397749 0.030131 -0.082153 0.452192 -0.084606 7 C 6.274669 -0.904214 -0.068815 0.442280 -0.081639 0.019766 8 C -0.904214 9.136102 0.496583 -0.057412 0.027760 -0.001089 9 H -0.068815 0.496583 0.530314 -0.005071 -0.000305 0.000086 10 H 0.442280 -0.057412 -0.005071 0.553118 -0.004929 -0.000333 11 H -0.081639 0.027760 -0.000305 -0.004929 0.550882 -0.004810 12 H 0.019766 -0.001089 0.000086 -0.000333 -0.004810 0.551924 13 H -0.000849 0.012807 -0.000324 0.000103 -0.000381 -0.005102 14 O 0.043922 -0.117702 0.009888 0.000137 0.000003 0.000025 15 C 0.011985 -0.145006 0.000304 -0.000015 -0.000157 -0.001206 16 C -0.006489 -0.179957 0.000330 -0.000002 0.000062 0.001096 17 C -0.000637 0.009788 0.000119 -0.000008 -0.000018 0.000248 18 C 0.003027 -0.003640 -0.000052 -0.000000 0.000006 0.000049 19 C -0.004914 0.029091 -0.000276 0.000011 -0.000011 -0.000026 20 C 0.039570 0.173926 -0.001277 -0.000021 0.000020 -0.000228 21 H 0.000406 0.004009 0.000008 0.000000 -0.000000 -0.000000 22 H -0.000023 -0.000018 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000006 -0.000002 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000004 0.000072 -0.000000 0.000000 0.000000 -0.000000 25 H -0.000052 -0.001166 -0.000000 0.000000 -0.000000 -0.000007 26 O 0.005881 0.028928 0.000027 -0.000001 -0.000000 -0.000003 27 H -0.001022 -0.007618 0.000000 0.000000 -0.000000 0.000000 28 H 0.000105 0.009755 0.000021 0.000000 -0.000001 -0.000003 13 14 15 16 17 18 1 C -0.027947 0.001715 -1.622415 0.992225 -0.302710 -0.100753 2 C 0.019104 0.385464 -0.204689 -0.648106 -0.013266 0.020901 3 C -0.107077 0.028620 0.391061 -0.216982 -0.108735 0.015910 4 C 0.429009 -0.032778 0.148462 0.195057 0.029770 -0.009793 5 C -0.031409 -0.012679 -0.002897 0.205945 0.055314 0.011139 6 C 0.017973 -0.004101 -0.027087 0.017845 0.007186 -0.000426 7 C -0.000849 0.043922 0.011985 -0.006489 -0.000637 0.003027 8 C 0.012807 -0.117702 -0.145006 -0.179957 0.009788 -0.003640 9 H -0.000324 0.009888 0.000304 0.000330 0.000119 -0.000052 10 H 0.000103 0.000137 -0.000015 -0.000002 -0.000008 -0.000000 11 H -0.000381 0.000003 -0.000157 0.000062 -0.000018 0.000006 12 H -0.005102 0.000025 -0.001206 0.001096 0.000248 0.000049 13 H 0.567481 0.000288 0.007375 0.014025 0.002406 -0.000672 14 O 0.000288 8.211009 -0.059973 -0.036078 0.001810 -0.000109 15 C 0.007375 -0.059973 9.345847 -1.621815 0.291647 -0.971515 16 C 0.014025 -0.036078 -1.621815 9.572502 -0.386871 0.388090 17 C 0.002406 0.001810 0.291647 -0.386871 6.191608 0.188444 18 C -0.000672 -0.000109 -0.971515 0.388090 0.188444 5.679887 19 C 0.001658 0.048162 0.070921 -0.573696 0.560302 0.397640 20 C -0.011743 0.019439 -0.621029 -1.942078 -0.643174 0.151931 21 H -0.000007 0.001784 -0.056211 0.018065 -0.011559 0.025027 22 H 0.000000 0.000001 0.033700 -0.002871 0.023600 -0.084229 23 H -0.000001 0.000001 -0.011639 0.033957 -0.090989 0.462700 24 H 0.000009 -0.000005 0.010124 -0.042925 0.440885 -0.076576 25 H 0.002457 -0.000050 -0.085380 0.473078 -0.066055 0.020624 26 O 0.000097 -0.009592 -0.031288 -0.012531 -0.005700 0.009045 27 H 0.000063 -0.001404 0.039103 0.030716 -0.005679 -0.000249 28 H 0.003172 0.001755 0.001070 0.056776 0.041819 0.000323 19 20 21 22 23 24 1 C -0.855953 -0.742471 -0.038137 0.002174 0.002583 0.001834 2 C -0.084020 0.660071 0.034135 -0.000362 -0.000638 0.000848 3 C 0.175732 0.430612 -0.009752 -0.000075 0.000132 -0.000130 4 C -0.056376 -0.372702 0.000027 0.000018 -0.000059 0.000130 5 C 0.003390 -0.083938 -0.000051 -0.000020 -0.000053 -0.000200 6 C 0.001142 -0.013008 0.000034 0.000005 0.000001 0.000010 7 C -0.004914 0.039570 0.000406 -0.000023 -0.000006 0.000004 8 C 0.029091 0.173926 0.004009 -0.000018 -0.000002 0.000072 9 H -0.000276 -0.001277 0.000008 -0.000000 0.000000 -0.000000 10 H 0.000011 -0.000021 0.000000 0.000000 -0.000000 0.000000 11 H -0.000011 0.000020 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000026 -0.000228 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.001658 -0.011743 -0.000007 0.000000 -0.000001 0.000009 14 O 0.048162 0.019439 0.001784 0.000001 0.000001 -0.000005 15 C 0.070921 -0.621029 -0.056211 0.033700 -0.011639 0.010124 16 C -0.573696 -1.942078 0.018065 -0.002871 0.033957 -0.042925 17 C 0.560302 -0.643174 -0.011559 0.023600 -0.090989 0.440885 18 C 0.397640 0.151931 0.025027 -0.084229 0.462700 -0.076576 19 C 6.762832 -0.502173 -0.069294 0.447984 -0.089185 0.029292 20 C -0.502173 9.642064 0.449387 -0.078562 0.035604 -0.020448 21 H -0.069294 0.449387 0.529849 -0.005137 -0.000335 0.000074 22 H 0.447984 -0.078562 -0.005137 0.559279 -0.004945 -0.000347 23 H -0.089185 0.035604 -0.000335 -0.004945 0.558532 -0.004903 24 H 0.029292 -0.020448 0.000074 -0.000347 -0.004903 0.556871 25 H -0.003234 0.010174 -0.000309 0.000090 -0.000379 -0.004910 26 O 0.067536 -0.007785 -0.000484 0.000080 -0.000012 0.000016 27 H 0.016966 -0.063971 -0.000464 0.000019 -0.000001 0.000007 28 H 0.014007 -0.030116 -0.000291 0.000025 -0.000004 -0.000053 25 26 27 28 1 C -0.011116 0.076419 0.092591 0.208963 2 C 0.003070 0.050060 -0.087813 -0.022571 3 C -0.005435 -0.004867 0.012390 0.000844 4 C -0.005161 -0.020950 0.006958 -0.003089 5 C 0.005151 -0.008761 0.001298 0.033027 6 C 0.000024 -0.000847 0.000108 0.001479 7 C -0.000052 0.005881 -0.001022 0.000105 8 C -0.001166 0.028928 -0.007618 0.009755 9 H -0.000000 0.000027 0.000000 0.000021 10 H 0.000000 -0.000001 0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 -0.000001 12 H -0.000007 -0.000003 0.000000 -0.000003 13 H 0.002457 0.000097 0.000063 0.003172 14 O -0.000050 -0.009592 -0.001404 0.001755 15 C -0.085380 -0.031288 0.039103 0.001070 16 C 0.473078 -0.012531 0.030716 0.056776 17 C -0.066055 -0.005700 -0.005679 0.041819 18 C 0.020624 0.009045 -0.000249 0.000323 19 C -0.003234 0.067536 0.016966 0.014007 20 C 0.010174 -0.007785 -0.063971 -0.030116 21 H -0.000309 -0.000484 -0.000464 -0.000291 22 H 0.000090 0.000080 0.000019 0.000025 23 H -0.000379 -0.000012 -0.000001 -0.000004 24 H -0.004910 0.000016 0.000007 -0.000053 25 H 0.548765 0.000251 0.000358 0.005538 26 O 0.000251 8.054495 0.239256 -0.040822 27 H 0.000358 0.239256 0.452573 -0.003089 28 H 0.005538 -0.040822 -0.003089 0.605168 Mulliken charges: 1 1 C 0.145437 2 C 0.029377 3 C 0.725382 4 C -0.508380 5 C -0.402187 6 C -0.032054 7 C -0.319559 8 C 0.101500 9 H 0.129819 10 H 0.113670 11 H 0.116428 12 H 0.114029 13 H 0.107483 14 O -0.479556 15 C 1.110723 16 C -0.329370 17 C -0.209547 18 C -0.126728 19 C -0.387508 20 C -0.478074 21 H 0.129226 22 H 0.109611 23 H 0.109640 24 H 0.110320 25 H 0.113675 26 O -0.388448 27 H 0.278902 28 H 0.116190 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261627 2 C 0.029377 3 C 0.725382 4 C -0.400897 5 C -0.288158 6 C 0.084374 7 C -0.205889 8 C 0.231319 14 O -0.479556 15 C 1.110723 16 C -0.215696 17 C -0.099227 18 C -0.017089 19 C -0.277897 20 C -0.348849 26 O -0.109546 Electronic spatial extent (au): = 3833.8188 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1040 Y= -5.5332 Z= -1.9636 Tot= 5.8722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.8875 YY= -101.7769 ZZ= -87.3707 XY= -2.9897 XZ= 1.5571 YZ= 2.4311 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.7909 YY= -13.0986 ZZ= 1.3077 XY= -2.9897 XZ= 1.5571 YZ= 2.4311 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.6325 YYY= -39.3347 ZZZ= -8.6879 XYY= -6.3359 XXY= -22.6276 XXZ= 26.2051 XZZ= -11.2514 YZZ= 3.6989 YYZ= -11.5633 XYZ= 8.8509 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3362.3271 YYYY= -1205.7181 ZZZZ= -554.4928 XXXY= -72.6537 XXXZ= 41.6120 YYYX= -1.2539 YYYZ= 18.4462 ZZZX= 13.8050 ZZZY= 5.8296 XXYY= -679.7619 XXZZ= -628.3096 YYZZ= -278.2773 XXYZ= -13.9519 YYXZ= -3.2101 ZZXY= -13.3961 N-N= 1.003112492296D+03 E-N=-3.616759925389D+03 KE= 6.883115364632D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.005726883 -0.000763115 0.003280656 2 6 0.001460099 -0.001500060 0.000325327 3 6 -0.000043083 -0.000014804 0.001723068 4 6 -0.000401521 -0.000187879 0.000327847 5 6 -0.001500002 -0.000109977 0.000477479 6 6 -0.001334862 0.000057885 -0.001306946 7 6 -0.000862321 0.000090173 -0.001045280 8 6 0.002087196 0.000056511 -0.000838260 9 1 0.002510057 -0.000007808 0.000311446 10 1 0.000204973 0.000156256 -0.002348941 11 1 -0.002024608 0.000010917 -0.001304053 12 1 -0.002256580 -0.000148223 0.001025721 13 1 0.000126187 0.000114171 0.002542586 14 8 0.002816101 0.001467624 -0.001645392 15 6 -0.001104661 -0.003404575 -0.000800633 16 6 -0.000868032 0.000532081 0.000727268 17 6 -0.001548433 0.000414053 0.001008871 18 6 0.000053973 0.001573240 0.000536603 19 6 0.000387798 0.000873861 -0.000011305 20 6 0.003249875 -0.000250904 -0.001166984 21 1 0.001118332 -0.001983131 -0.001314179 22 1 0.001656558 0.001391874 -0.000558599 23 1 -0.000205117 0.002149125 0.000841113 24 1 -0.001863299 0.000728071 0.001306726 25 1 -0.001773596 -0.001876162 0.000384278 26 8 -0.001051134 -0.000217316 -0.007940531 27 1 -0.000893206 0.002416747 0.004047673 28 1 -0.003667577 -0.001568634 0.001414437 ------------------------------------------------------------------- Cartesian Forces: Max 0.007940531 RMS 0.001816699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004495648 RMS 0.001669816 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00447 0.00453 0.00769 0.01423 Eigenvalues --- 0.01442 0.01642 0.02046 0.02081 0.02094 Eigenvalues --- 0.02113 0.02115 0.02120 0.02130 0.02130 Eigenvalues --- 0.02134 0.02138 0.02141 0.02145 0.02150 Eigenvalues --- 0.02153 0.02153 0.02173 0.06030 0.06308 Eigenvalues --- 0.07972 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17850 0.19967 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23473 0.23474 Eigenvalues --- 0.24985 0.24989 0.25000 0.25000 0.27980 Eigenvalues --- 0.29974 0.32401 0.33724 0.35030 0.35183 Eigenvalues --- 0.35186 0.35187 0.35193 0.35206 0.35217 Eigenvalues --- 0.35282 0.35409 0.35468 0.41503 0.41771 Eigenvalues --- 0.41904 0.41909 0.42626 0.45289 0.45572 Eigenvalues --- 0.45575 0.45887 0.46255 0.46299 0.46551 Eigenvalues --- 0.46942 0.53354 0.96274 RFO step: Lambda=-1.54652161D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05512278 RMS(Int)= 0.00110354 Iteration 2 RMS(Cart)= 0.00161140 RMS(Int)= 0.00016079 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00016079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92182 -0.00176 0.00000 -0.00627 -0.00627 2.91555 R2 2.88015 -0.00054 0.00000 -0.00178 -0.00178 2.87837 R3 2.68134 0.00370 0.00000 0.00866 0.00866 2.69000 R4 2.07799 -0.00416 0.00000 -0.01227 -0.01227 2.06572 R5 2.83416 -0.00324 0.00000 -0.00996 -0.00996 2.82420 R6 2.30169 -0.00331 0.00000 -0.00343 -0.00343 2.29826 R7 2.65223 -0.00379 0.00000 -0.00832 -0.00832 2.64391 R8 2.65569 -0.00259 0.00000 -0.00564 -0.00564 2.65005 R9 2.63594 -0.00450 0.00000 -0.00970 -0.00969 2.62625 R10 2.04922 -0.00251 0.00000 -0.00704 -0.00704 2.04218 R11 2.63701 -0.00398 0.00000 -0.00866 -0.00866 2.62835 R12 2.05324 -0.00248 0.00000 -0.00701 -0.00701 2.04623 R13 2.64209 -0.00362 0.00000 -0.00791 -0.00791 2.63418 R14 2.05379 -0.00241 0.00000 -0.00681 -0.00681 2.04698 R15 2.62783 -0.00447 0.00000 -0.00938 -0.00938 2.61845 R16 2.05342 -0.00236 0.00000 -0.00668 -0.00668 2.04674 R17 2.05016 -0.00213 0.00000 -0.00600 -0.00600 2.04416 R18 2.64333 -0.00438 0.00000 -0.00953 -0.00953 2.63379 R19 2.65123 -0.00332 0.00000 -0.00730 -0.00730 2.64393 R20 2.63911 -0.00388 0.00000 -0.00840 -0.00840 2.63071 R21 2.05626 -0.00260 0.00000 -0.00738 -0.00738 2.04888 R22 2.63644 -0.00402 0.00000 -0.00866 -0.00867 2.62778 R23 2.05372 -0.00239 0.00000 -0.00676 -0.00676 2.04696 R24 2.64186 -0.00414 0.00000 -0.00898 -0.00898 2.63287 R25 2.05362 -0.00232 0.00000 -0.00655 -0.00655 2.04707 R26 2.63322 -0.00397 0.00000 -0.00844 -0.00844 2.62478 R27 2.05374 -0.00223 0.00000 -0.00631 -0.00631 2.04742 R28 2.05219 -0.00218 0.00000 -0.00615 -0.00615 2.04605 R29 1.83325 -0.00431 0.00000 -0.00805 -0.00805 1.82520 A1 1.91451 -0.00040 0.00000 0.00407 0.00392 1.91843 A2 1.85650 0.00162 0.00000 0.01544 0.01533 1.87183 A3 1.91096 -0.00064 0.00000 -0.00945 -0.00940 1.90156 A4 1.95545 0.00052 0.00000 0.00948 0.00934 1.96479 A5 1.90068 0.00012 0.00000 -0.00443 -0.00441 1.89628 A6 1.92517 -0.00124 0.00000 -0.01512 -0.01505 1.91011 A7 2.09018 -0.00161 0.00000 -0.00544 -0.00653 2.08365 A8 2.08318 0.00076 0.00000 0.00394 0.00285 2.08603 A9 2.10917 0.00087 0.00000 0.00443 0.00334 2.11251 A10 2.16588 -0.00319 0.00000 -0.01283 -0.01283 2.15305 A11 2.04325 0.00310 0.00000 0.01215 0.01215 2.05540 A12 2.07405 0.00009 0.00000 0.00067 0.00067 2.07473 A13 2.10224 -0.00011 0.00000 -0.00046 -0.00046 2.10178 A14 2.10806 0.00040 0.00000 0.00238 0.00237 2.11043 A15 2.07288 -0.00029 0.00000 -0.00191 -0.00191 2.07096 A16 2.09695 0.00005 0.00000 -0.00011 -0.00011 2.09685 A17 2.08975 -0.00013 0.00000 -0.00060 -0.00061 2.08914 A18 2.09648 0.00008 0.00000 0.00071 0.00071 2.09719 A19 2.09225 0.00038 0.00000 0.00136 0.00136 2.09361 A20 2.09475 -0.00017 0.00000 -0.00057 -0.00057 2.09418 A21 2.09619 -0.00021 0.00000 -0.00079 -0.00079 2.09540 A22 2.09419 -0.00016 0.00000 -0.00070 -0.00070 2.09349 A23 2.09594 0.00001 0.00000 -0.00008 -0.00008 2.09587 A24 2.09305 0.00015 0.00000 0.00078 0.00078 2.09383 A25 2.10668 -0.00025 0.00000 -0.00076 -0.00076 2.10592 A26 2.06009 0.00152 0.00000 0.00900 0.00900 2.06909 A27 2.11642 -0.00127 0.00000 -0.00824 -0.00824 2.10818 A28 2.12044 -0.00297 0.00000 -0.01177 -0.01178 2.10866 A29 2.08154 0.00336 0.00000 0.01342 0.01341 2.09494 A30 2.08083 -0.00038 0.00000 -0.00143 -0.00144 2.07939 A31 2.10353 -0.00003 0.00000 -0.00023 -0.00023 2.10329 A32 2.09025 0.00028 0.00000 0.00177 0.00177 2.09203 A33 2.08937 -0.00026 0.00000 -0.00156 -0.00156 2.08780 A34 2.09388 0.00034 0.00000 0.00138 0.00138 2.09526 A35 2.09162 -0.00024 0.00000 -0.00112 -0.00112 2.09050 A36 2.09767 -0.00010 0.00000 -0.00026 -0.00026 2.09740 A37 2.09106 -0.00007 0.00000 -0.00043 -0.00043 2.09063 A38 2.09583 0.00012 0.00000 0.00074 0.00074 2.09657 A39 2.09629 -0.00005 0.00000 -0.00031 -0.00031 2.09598 A40 2.09840 -0.00027 0.00000 -0.00119 -0.00119 2.09721 A41 2.09480 0.00002 0.00000 -0.00013 -0.00013 2.09468 A42 2.08997 0.00025 0.00000 0.00131 0.00132 2.09129 A43 2.09865 0.00041 0.00000 0.00192 0.00192 2.10057 A44 2.07554 0.00131 0.00000 0.00839 0.00839 2.08393 A45 2.10900 -0.00171 0.00000 -0.01031 -0.01031 2.09869 A46 1.86320 0.00362 0.00000 0.02243 0.02243 1.88563 D1 1.47979 -0.00060 0.00000 -0.03180 -0.03185 1.44793 D2 -1.62324 -0.00113 0.00000 -0.11795 -0.11797 -1.74121 D3 -2.68514 0.00077 0.00000 -0.00888 -0.00885 -2.69398 D4 0.49503 0.00024 0.00000 -0.09503 -0.09496 0.40006 D5 -0.60499 -0.00012 0.00000 -0.02309 -0.02311 -0.62811 D6 2.57517 -0.00065 0.00000 -0.10923 -0.10923 2.46594 D7 -2.06305 0.00084 0.00000 -0.02102 -0.02100 -2.08405 D8 1.10819 0.00071 0.00000 -0.02960 -0.02958 1.07862 D9 2.16250 -0.00124 0.00000 -0.04873 -0.04875 2.11375 D10 -0.94944 -0.00137 0.00000 -0.05731 -0.05733 -1.00678 D11 0.02802 -0.00010 0.00000 -0.03279 -0.03279 -0.00476 D12 -3.08392 -0.00023 0.00000 -0.04137 -0.04137 -3.12529 D13 -2.91916 -0.00088 0.00000 -0.03797 -0.03806 -2.95722 D14 -0.82727 -0.00004 0.00000 -0.01777 -0.01769 -0.84497 D15 1.29319 -0.00040 0.00000 -0.02756 -0.02755 1.26564 D16 0.08028 0.00006 0.00000 -0.00937 -0.00938 0.07091 D17 -3.06522 0.00003 0.00000 -0.01117 -0.01117 -3.07639 D18 -3.10047 0.00059 0.00000 0.07807 0.07807 -3.02240 D19 0.03722 0.00056 0.00000 0.07627 0.07627 0.11349 D20 3.14053 -0.00003 0.00000 -0.00201 -0.00200 3.13853 D21 -0.00341 0.00011 0.00000 0.00469 0.00471 0.00129 D22 0.00291 -0.00001 0.00000 -0.00021 -0.00021 0.00270 D23 -3.14103 0.00014 0.00000 0.00649 0.00649 -3.13453 D24 -3.13934 0.00004 0.00000 0.00180 0.00182 -3.13752 D25 0.00162 0.00007 0.00000 0.00314 0.00315 0.00477 D26 -0.00144 0.00000 0.00000 0.00008 0.00007 -0.00137 D27 3.13951 0.00003 0.00000 0.00141 0.00141 3.14092 D28 -0.00264 0.00001 0.00000 0.00027 0.00027 -0.00237 D29 3.14073 0.00005 0.00000 0.00207 0.00207 -3.14039 D30 3.14125 -0.00014 0.00000 -0.00630 -0.00629 3.13497 D31 0.00144 -0.00010 0.00000 -0.00450 -0.00449 -0.00305 D32 0.00085 -0.00000 0.00000 -0.00020 -0.00020 0.00065 D33 -3.13993 0.00001 0.00000 0.00042 0.00042 -3.13951 D34 3.14065 -0.00004 0.00000 -0.00200 -0.00200 3.13865 D35 -0.00013 -0.00003 0.00000 -0.00138 -0.00138 -0.00151 D36 0.00062 0.00000 0.00000 0.00006 0.00006 0.00068 D37 -3.14106 -0.00001 0.00000 -0.00031 -0.00031 -3.14137 D38 3.14140 -0.00001 0.00000 -0.00056 -0.00056 3.14084 D39 -0.00028 -0.00002 0.00000 -0.00093 -0.00093 -0.00121 D40 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D41 -3.14125 -0.00003 0.00000 -0.00138 -0.00137 3.14056 D42 3.14137 0.00001 0.00000 0.00037 0.00037 -3.14145 D43 0.00044 -0.00002 0.00000 -0.00101 -0.00100 -0.00057 D44 -3.11870 -0.00009 0.00000 -0.00344 -0.00338 -3.12207 D45 0.01376 -0.00015 0.00000 -0.00628 -0.00624 0.00752 D46 -0.00674 0.00010 0.00000 0.00539 0.00538 -0.00136 D47 3.12572 0.00005 0.00000 0.00254 0.00252 3.12823 D48 3.11713 -0.00002 0.00000 0.00229 0.00234 3.11947 D49 -0.02526 0.00004 0.00000 0.00472 0.00477 -0.02049 D50 0.00451 -0.00010 0.00000 -0.00591 -0.00592 -0.00141 D51 -3.13788 -0.00005 0.00000 -0.00348 -0.00348 -3.14136 D52 0.00366 -0.00005 0.00000 -0.00227 -0.00227 0.00139 D53 3.13895 -0.00005 0.00000 -0.00265 -0.00265 3.13630 D54 -3.12880 0.00000 0.00000 0.00055 0.00057 -3.12823 D55 0.00649 -0.00000 0.00000 0.00018 0.00019 0.00668 D56 0.00171 0.00000 0.00000 -0.00035 -0.00036 0.00135 D57 3.14032 -0.00000 0.00000 -0.00016 -0.00017 3.14016 D58 -3.13356 0.00001 0.00000 0.00002 0.00002 -3.13353 D59 0.00505 0.00000 0.00000 0.00021 0.00022 0.00527 D60 -0.00393 -0.00001 0.00000 -0.00019 -0.00019 -0.00412 D61 3.14038 -0.00001 0.00000 0.00020 0.00021 3.14059 D62 3.14065 -0.00000 0.00000 -0.00038 -0.00038 3.14026 D63 0.00177 -0.00001 0.00000 0.00001 0.00002 0.00178 D64 0.00079 0.00006 0.00000 0.00335 0.00336 0.00416 D65 -3.13998 -0.00000 0.00000 0.00086 0.00089 -3.13909 D66 3.13968 0.00006 0.00000 0.00296 0.00296 -3.14054 D67 -0.00110 -0.00000 0.00000 0.00047 0.00049 -0.00060 Item Value Threshold Converged? Maximum Force 0.004496 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.268395 0.001800 NO RMS Displacement 0.055459 0.001200 NO Predicted change in Energy=-8.251184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015000 0.006797 0.007558 2 6 0 -0.024321 0.018854 1.550325 3 6 0 1.273023 -0.009016 2.291711 4 6 0 2.520902 0.036699 1.660693 5 6 0 3.690345 0.010817 2.411118 6 6 0 3.628248 -0.058076 3.798884 7 6 0 2.390699 -0.102064 4.438903 8 6 0 1.224176 -0.077910 3.691509 9 1 0 0.256623 -0.112388 4.173977 10 1 0 2.339901 -0.155523 5.519477 11 1 0 4.541287 -0.076159 4.381451 12 1 0 4.649849 0.047887 1.910651 13 1 0 2.597006 0.096685 0.584372 14 8 0 -1.083370 0.101095 2.142577 15 6 0 0.126837 -1.422530 -0.499343 16 6 0 1.215080 -1.796567 -1.285690 17 6 0 1.326416 -3.098877 -1.764823 18 6 0 0.347127 -4.038446 -1.461741 19 6 0 -0.745460 -3.671450 -0.678969 20 6 0 -0.854790 -2.372918 -0.198229 21 1 0 -1.702093 -2.086850 0.412121 22 1 0 -1.511132 -4.400237 -0.441312 23 1 0 0.431870 -5.051819 -1.835045 24 1 0 2.174686 -3.375405 -2.379074 25 1 0 1.976234 -1.066331 -1.536564 26 8 0 -1.222348 0.623302 -0.426655 27 1 0 -1.309335 0.474207 -1.376958 28 1 0 0.839105 0.589739 -0.346865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542842 0.000000 3 C 2.622328 1.494501 0.000000 4 C 3.027301 2.547678 1.399098 0.000000 5 C 4.416639 3.813105 2.420350 1.389749 0.000000 6 C 5.258480 4.289895 2.796616 2.409784 1.390862 7 C 5.043417 3.767071 2.422455 2.784718 2.411168 8 C 3.887702 2.480480 1.402344 2.412229 2.780155 9 H 4.176964 2.641913 2.141654 3.386116 3.861773 10 H 5.996095 4.623215 3.402670 3.867805 3.393119 11 H 6.316452 5.372995 3.879829 3.390754 2.147994 12 H 5.038280 4.688128 3.398735 2.143600 1.082816 13 H 2.676447 2.794723 2.163125 1.080675 2.130673 14 O 2.389270 1.216187 2.363674 3.636913 4.782114 15 C 1.523168 2.510293 3.331928 3.539301 4.819113 16 C 2.537264 3.588154 3.999562 3.707724 4.802080 17 C 3.819154 4.747098 5.099565 4.795081 5.718115 18 C 4.319024 5.066774 5.584084 5.575097 6.524774 19 C 3.812400 4.371286 5.129585 5.467497 6.540956 20 C 2.531924 3.076962 4.039235 4.545013 5.757529 21 H 2.719064 2.923084 4.086755 4.888976 6.121649 22 H 4.675665 5.070069 5.873990 6.353120 7.392505 23 H 5.402265 6.113965 6.570199 6.517458 7.367350 24 H 4.682950 5.638865 5.827676 5.299249 6.058850 25 H 2.738783 3.835196 4.033374 3.425754 4.436510 26 O 1.423484 2.389366 3.743823 4.325858 5.706368 27 H 1.952092 3.229178 4.512340 4.908101 6.289758 28 H 1.093130 2.161190 2.740232 2.676674 4.008888 6 7 8 9 10 6 C 0.000000 7 C 1.393946 0.000000 8 C 2.406550 1.385624 0.000000 9 H 3.392860 2.150482 1.081722 0.000000 10 H 2.151691 1.083087 2.142972 2.480379 0.000000 11 H 1.083213 2.151511 3.388103 4.289837 2.479415 12 H 2.149493 3.393862 3.862967 4.944570 4.289622 13 H 3.379423 3.865161 3.401389 4.290264 4.948229 14 O 4.996802 4.169358 2.784961 2.442896 4.815401 15 C 5.709323 5.590614 4.536011 4.855227 6.536753 16 C 5.890554 6.084767 5.265585 5.793364 7.090031 17 C 6.745349 6.971355 6.237649 6.732972 7.921585 18 C 7.367719 7.381659 6.558281 6.869020 8.233203 19 C 7.227515 6.983454 5.991167 6.100998 7.765432 20 C 6.436850 6.098603 4.971844 5.045931 6.914843 21 H 6.633146 6.074973 4.832524 4.678315 6.793587 22 H 7.952790 7.583869 6.576066 6.543050 8.269163 23 H 8.178964 8.227971 7.477321 7.780555 9.038987 24 H 7.161333 7.566124 6.973445 7.567610 8.531239 25 H 5.675626 6.066942 5.373576 6.039648 7.123871 26 O 6.468982 6.103598 4.841121 4.888190 6.975146 27 H 7.173033 6.917122 5.693231 5.797344 7.827790 28 H 5.038474 5.078347 4.111265 4.611971 6.100964 11 12 13 14 15 11 H 0.000000 12 H 2.476293 0.000000 13 H 4.269416 2.444497 0.000000 14 O 6.056463 5.738155 3.996647 0.000000 15 C 6.717308 5.331776 3.095834 3.281123 0.000000 16 C 6.792639 5.041453 2.998542 4.542797 1.393743 17 C 7.566300 5.869961 4.164701 5.595951 2.418796 18 C 8.211796 6.825289 5.133015 5.672145 2.796025 19 C 8.153752 7.046202 5.192972 4.723071 2.418845 20 C 7.440848 6.372497 4.315819 3.413556 1.399106 21 H 7.666698 6.866576 4.824909 2.857341 2.148737 22 H 8.865014 7.954573 6.176661 5.207826 3.398978 23 H 8.960431 7.604511 6.086747 6.683558 3.879289 24 H 7.886097 6.020557 4.584297 6.568585 3.397175 25 H 6.525553 4.502554 2.497265 4.925458 2.150111 26 O 7.538343 6.346400 3.985845 2.625446 2.451736 27 H 8.227512 6.819238 4.387350 3.546463 2.535826 28 H 6.042064 4.462258 2.049516 3.183081 2.140047 16 17 18 19 20 16 C 0.000000 17 C 1.392112 0.000000 18 C 2.410469 1.390560 0.000000 19 C 2.779751 2.408234 1.393257 0.000000 20 C 2.408134 2.781886 2.411441 1.388974 0.000000 21 H 3.387732 3.864602 3.394022 2.148623 1.082721 22 H 3.863199 3.390708 2.150650 1.083451 2.144737 23 H 3.392915 2.149215 1.083264 2.151287 3.392811 24 H 2.146873 1.083205 2.149674 3.391939 3.865073 25 H 1.084222 2.146068 3.390141 3.863901 3.393082 26 O 3.540446 4.705476 5.026584 4.328508 3.027311 27 H 3.396677 4.456967 4.807816 4.241653 3.114826 28 H 2.591757 3.981704 4.785926 4.558385 3.415949 21 22 23 24 25 21 H 0.000000 22 H 2.473171 0.000000 23 H 4.288892 2.478368 0.000000 24 H 4.947783 4.288410 2.478656 0.000000 25 H 4.285898 4.947346 4.284654 2.465974 0.000000 26 O 2.877260 5.031854 6.076758 5.598342 3.783871 27 H 3.148663 4.967531 5.811936 5.287925 3.632314 28 H 3.768007 5.516557 5.848734 4.651453 2.334741 26 27 28 26 O 0.000000 27 H 0.965853 0.000000 28 H 2.063270 2.385422 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641018 1.100416 -0.973191 2 6 0 0.554427 1.329735 -0.025200 3 6 0 1.673128 0.339008 -0.002835 4 6 0 1.742760 -0.762371 -0.862829 5 6 0 2.814373 -1.644381 -0.791390 6 6 0 3.829534 -1.436270 0.136314 7 6 0 3.772114 -0.341301 0.997030 8 6 0 2.703299 0.537776 0.927654 9 1 0 2.644500 1.391312 1.589577 10 1 0 4.561595 -0.177122 1.720109 11 1 0 4.664608 -2.124220 0.188542 12 1 0 2.856987 -2.492339 -1.463434 13 1 0 0.970487 -0.943498 -1.596755 14 8 0 0.595507 2.337394 0.654539 15 6 0 -1.636902 0.143786 -0.330451 16 6 0 -1.951307 -1.072000 -0.935044 17 6 0 -2.879759 -1.931144 -0.353816 18 6 0 -3.503280 -1.579165 0.838236 19 6 0 -3.196784 -0.364047 1.447098 20 6 0 -2.267982 0.491621 0.868817 21 1 0 -2.027054 1.435194 1.342007 22 1 0 -3.681051 -0.085619 2.375446 23 1 0 -4.226921 -2.246187 1.290880 24 1 0 -3.118854 -2.870938 -0.836468 25 1 0 -1.478537 -1.347735 -1.870991 26 8 0 -1.209603 2.375385 -1.251531 27 1 0 -2.051719 2.235144 -1.703243 28 1 0 -0.276893 0.653789 -1.902099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8688340 0.3544682 0.3024699 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1005.7603680366 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.36D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630953/Gau-25307.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999928 -0.010816 -0.003368 0.003959 Ang= -1.38 deg. 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. Inv3: Mode=1 IEnd= 14270283. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 486. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 515 486. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2181. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2167 1133. Error on total polarization charges = 0.01768 SCF Done: E(RB3LYP) = -691.369464691 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001383200 -0.003392178 0.000081013 2 6 -0.000113862 0.009770811 -0.001679990 3 6 -0.000833825 -0.002882676 0.000351887 4 6 0.000050148 -0.000125501 -0.000410911 5 6 0.000368927 0.000293211 0.000061853 6 6 0.000398376 -0.000013574 0.000040937 7 6 -0.000069883 0.000108557 0.000325568 8 6 -0.000360979 -0.000291475 -0.000967856 9 1 -0.000028417 -0.000074656 0.000358324 10 1 -0.000011853 -0.000004236 0.000049032 11 1 0.000096203 -0.000043524 0.000088052 12 1 0.000116483 0.000029231 -0.000006571 13 1 0.000256940 -0.000039591 0.000437064 14 8 -0.000167009 -0.003028820 0.000482415 15 6 -0.001447075 0.000079289 0.000238552 16 6 -0.000049457 0.000370892 -0.000556786 17 6 0.000269271 -0.000168439 -0.000189585 18 6 0.000124397 -0.000283061 -0.000195522 19 6 -0.000379965 -0.000375702 0.000179133 20 6 0.001097541 0.001056361 0.000075371 21 1 -0.000537543 -0.000301326 0.000081743 22 1 -0.000041770 0.000007827 0.000045756 23 1 0.000019316 -0.000076103 -0.000038029 24 1 0.000121979 -0.000051366 -0.000053109 25 1 0.000034548 -0.000101609 -0.000160707 26 8 -0.000907061 -0.000693568 0.000436517 27 1 0.000937502 0.000138664 0.000505100 28 1 -0.000326132 0.000092560 0.000420749 ------------------------------------------------------------------- Cartesian Forces: Max 0.009770811 RMS 0.001297839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001809750 RMS 0.000522550 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.87D-04 DEPred=-8.25D-04 R= 5.91D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6625D-01 Trust test= 5.91D-01 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00403 0.00700 0.00939 0.01420 Eigenvalues --- 0.01444 0.01642 0.02046 0.02082 0.02095 Eigenvalues --- 0.02112 0.02114 0.02119 0.02130 0.02130 Eigenvalues --- 0.02134 0.02139 0.02141 0.02145 0.02150 Eigenvalues --- 0.02153 0.02153 0.02173 0.06132 0.06247 Eigenvalues --- 0.07967 0.15370 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16326 0.18002 0.20428 0.21992 Eigenvalues --- 0.22000 0.22000 0.22006 0.23381 0.23487 Eigenvalues --- 0.24368 0.24979 0.24999 0.25966 0.27737 Eigenvalues --- 0.29965 0.32068 0.33040 0.34597 0.35069 Eigenvalues --- 0.35184 0.35187 0.35191 0.35201 0.35214 Eigenvalues --- 0.35293 0.35384 0.35483 0.41480 0.41718 Eigenvalues --- 0.41884 0.41911 0.42558 0.44097 0.45341 Eigenvalues --- 0.45616 0.45905 0.46255 0.46305 0.46510 Eigenvalues --- 0.46854 0.52998 0.96117 RFO step: Lambda=-1.64486740D-03 EMin= 2.11594202D-03 Quartic linear search produced a step of -0.26970. Iteration 1 RMS(Cart)= 0.15487690 RMS(Int)= 0.00382813 Iteration 2 RMS(Cart)= 0.00948642 RMS(Int)= 0.00121519 Iteration 3 RMS(Cart)= 0.00002440 RMS(Int)= 0.00121512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91555 -0.00086 0.00169 -0.01085 -0.00916 2.90639 R2 2.87837 -0.00003 0.00048 -0.00254 -0.00206 2.87631 R3 2.69000 -0.00055 -0.00233 0.01106 0.00872 2.69872 R4 2.06572 -0.00034 0.00331 -0.01770 -0.01439 2.05133 R5 2.82420 0.00021 0.00269 -0.01332 -0.01063 2.81357 R6 2.29826 0.00017 0.00093 -0.00463 -0.00370 2.29456 R7 2.64391 0.00076 0.00224 -0.01030 -0.00806 2.63586 R8 2.65005 -0.00019 0.00152 -0.00815 -0.00663 2.64342 R9 2.62625 0.00061 0.00261 -0.01247 -0.00985 2.61639 R10 2.04218 -0.00042 0.00190 -0.01059 -0.00869 2.03349 R11 2.62835 0.00009 0.00234 -0.01183 -0.00949 2.61885 R12 2.04623 0.00011 0.00189 -0.00948 -0.00759 2.03864 R13 2.63418 0.00030 0.00213 -0.01049 -0.00836 2.62582 R14 2.04698 0.00013 0.00184 -0.00916 -0.00733 2.03965 R15 2.61845 0.00045 0.00253 -0.01234 -0.00981 2.60864 R16 2.04674 0.00005 0.00180 -0.00915 -0.00735 2.03939 R17 2.04416 0.00019 0.00162 -0.00793 -0.00631 2.03785 R18 2.63379 0.00072 0.00257 -0.01208 -0.00951 2.62428 R19 2.64393 -0.00041 0.00197 -0.01079 -0.00882 2.63510 R20 2.63071 0.00047 0.00227 -0.01088 -0.00862 2.62209 R21 2.04888 -0.00001 0.00199 -0.01023 -0.00824 2.04064 R22 2.62778 0.00024 0.00234 -0.01160 -0.00926 2.61851 R23 2.04696 0.00014 0.00182 -0.00908 -0.00726 2.03971 R24 2.63287 0.00042 0.00242 -0.01178 -0.00935 2.62352 R25 2.04707 0.00009 0.00177 -0.00889 -0.00712 2.03995 R26 2.62478 0.00051 0.00228 -0.01093 -0.00865 2.61613 R27 2.04742 0.00004 0.00170 -0.00866 -0.00696 2.04047 R28 2.04605 0.00039 0.00166 -0.00771 -0.00606 2.03999 R29 1.82520 -0.00060 0.00217 -0.01196 -0.00979 1.81541 A1 1.91843 0.00146 -0.00106 0.00986 0.00874 1.92717 A2 1.87183 -0.00102 -0.00413 0.01503 0.01081 1.88265 A3 1.90156 -0.00024 0.00254 -0.01208 -0.00952 1.89204 A4 1.96479 -0.00076 -0.00252 0.00823 0.00561 1.97040 A5 1.89628 0.00016 0.00119 -0.00157 -0.00035 1.89593 A6 1.91011 0.00040 0.00406 -0.02021 -0.01613 1.89398 A7 2.08365 0.00143 0.00176 -0.00182 -0.00835 2.07530 A8 2.08603 -0.00023 -0.00077 0.00629 -0.00284 2.08319 A9 2.11251 -0.00109 -0.00090 0.00473 -0.00454 2.10797 A10 2.15305 0.00116 0.00346 -0.01439 -0.01094 2.14211 A11 2.05540 -0.00077 -0.00328 0.01459 0.01131 2.06671 A12 2.07473 -0.00039 -0.00018 -0.00022 -0.00041 2.07432 A13 2.10178 0.00017 0.00012 -0.00003 0.00009 2.10187 A14 2.11043 0.00021 -0.00064 0.00425 0.00360 2.11403 A15 2.07096 -0.00038 0.00052 -0.00427 -0.00377 2.06719 A16 2.09685 0.00001 0.00003 -0.00005 -0.00002 2.09683 A17 2.08914 0.00005 0.00016 -0.00067 -0.00051 2.08863 A18 2.09719 -0.00005 -0.00019 0.00072 0.00052 2.09771 A19 2.09361 -0.00020 -0.00037 0.00122 0.00086 2.09447 A20 2.09418 0.00012 0.00015 -0.00036 -0.00020 2.09397 A21 2.09540 0.00008 0.00021 -0.00086 -0.00065 2.09475 A22 2.09349 0.00015 0.00019 -0.00058 -0.00040 2.09309 A23 2.09587 -0.00007 0.00002 -0.00026 -0.00024 2.09562 A24 2.09383 -0.00008 -0.00021 0.00085 0.00064 2.09447 A25 2.10592 0.00026 0.00020 -0.00033 -0.00012 2.10580 A26 2.06909 0.00019 -0.00243 0.01345 0.01102 2.08011 A27 2.10818 -0.00045 0.00222 -0.01313 -0.01090 2.09727 A28 2.10866 0.00012 0.00318 -0.01594 -0.01276 2.09590 A29 2.09494 0.00005 -0.00362 0.01866 0.01505 2.10999 A30 2.07939 -0.00017 0.00039 -0.00258 -0.00219 2.07720 A31 2.10329 0.00012 0.00006 0.00011 0.00017 2.10347 A32 2.09203 0.00012 -0.00048 0.00302 0.00254 2.09456 A33 2.08780 -0.00024 0.00042 -0.00316 -0.00274 2.08506 A34 2.09526 -0.00008 -0.00037 0.00176 0.00139 2.09665 A35 2.09050 0.00005 0.00030 -0.00141 -0.00111 2.08939 A36 2.09740 0.00002 0.00007 -0.00035 -0.00028 2.09712 A37 2.09063 -0.00012 0.00012 -0.00092 -0.00080 2.08983 A38 2.09657 0.00005 -0.00020 0.00114 0.00094 2.09751 A39 2.09598 0.00007 0.00008 -0.00023 -0.00014 2.09584 A40 2.09721 0.00006 0.00032 -0.00151 -0.00119 2.09602 A41 2.09468 0.00003 0.00003 0.00002 0.00005 2.09473 A42 2.09129 -0.00008 -0.00035 0.00149 0.00114 2.09243 A43 2.10057 0.00019 -0.00052 0.00313 0.00262 2.10318 A44 2.08393 0.00039 -0.00226 0.01343 0.01117 2.09509 A45 2.09869 -0.00057 0.00278 -0.01657 -0.01379 2.08490 A46 1.88563 -0.00135 -0.00605 0.02490 0.01885 1.90448 D1 1.44793 -0.00087 0.00859 -0.18959 -0.18080 1.26714 D2 -1.74121 0.00181 0.03182 0.02913 0.06067 -1.68054 D3 -2.69398 -0.00156 0.00239 -0.16414 -0.16148 -2.85546 D4 0.40006 0.00111 0.02561 0.05458 0.07998 0.48005 D5 -0.62811 -0.00178 0.00623 -0.18623 -0.17975 -0.80786 D6 2.46594 0.00090 0.02946 0.03249 0.06172 2.52765 D7 -2.08405 -0.00084 0.00566 -0.06167 -0.05599 -2.14004 D8 1.07862 -0.00078 0.00798 -0.06995 -0.06196 1.01666 D9 2.11375 -0.00005 0.01315 -0.09275 -0.07962 2.03413 D10 -1.00678 0.00001 0.01546 -0.10103 -0.08558 -1.09236 D11 -0.00476 -0.00017 0.00884 -0.07149 -0.06264 -0.06741 D12 -3.12529 -0.00011 0.01116 -0.07977 -0.06861 3.08929 D13 -2.95722 -0.00072 0.01027 -0.06288 -0.05263 -3.00985 D14 -0.84497 -0.00006 0.00477 -0.03548 -0.03070 -0.87566 D15 1.26564 -0.00008 0.00743 -0.04609 -0.03866 1.22699 D16 0.07091 0.00165 0.00253 0.17193 0.17410 0.24501 D17 -3.07639 0.00158 0.00301 0.16701 0.16966 -2.90673 D18 -3.02240 -0.00110 -0.02105 -0.05024 -0.07094 -3.09334 D19 0.11349 -0.00116 -0.02057 -0.05516 -0.07538 0.03811 D20 3.13853 -0.00021 0.00054 -0.00942 -0.00886 3.12967 D21 0.00129 -0.00008 -0.00127 0.00330 0.00207 0.00336 D22 0.00270 -0.00014 0.00006 -0.00449 -0.00444 -0.00174 D23 -3.13453 -0.00001 -0.00175 0.00823 0.00649 -3.12804 D24 -3.13752 0.00015 -0.00049 0.00757 0.00711 -3.13041 D25 0.00477 0.00010 -0.00085 0.00788 0.00705 0.01182 D26 -0.00137 0.00009 -0.00002 0.00282 0.00281 0.00144 D27 3.14092 0.00005 -0.00038 0.00313 0.00275 -3.13952 D28 -0.00237 0.00011 -0.00007 0.00387 0.00380 0.00143 D29 -3.14039 0.00008 -0.00056 0.00505 0.00448 -3.13590 D30 3.13497 -0.00001 0.00170 -0.00855 -0.00683 3.12814 D31 -0.00305 -0.00005 0.00121 -0.00737 -0.00614 -0.00919 D32 0.00065 -0.00004 0.00005 -0.00150 -0.00144 -0.00079 D33 -3.13951 -0.00005 -0.00011 -0.00101 -0.00112 -3.14063 D34 3.13865 -0.00000 0.00054 -0.00268 -0.00213 3.13652 D35 -0.00151 -0.00001 0.00037 -0.00219 -0.00182 -0.00332 D36 0.00068 -0.00001 -0.00002 -0.00018 -0.00020 0.00049 D37 -3.14137 -0.00000 0.00008 -0.00047 -0.00039 3.14142 D38 3.14084 0.00000 0.00015 -0.00066 -0.00051 3.14033 D39 -0.00121 0.00001 0.00025 -0.00096 -0.00071 -0.00192 D40 -0.00031 -0.00002 0.00000 -0.00051 -0.00051 -0.00082 D41 3.14056 0.00003 0.00037 -0.00082 -0.00044 3.14012 D42 -3.14145 -0.00002 -0.00010 -0.00022 -0.00032 3.14142 D43 -0.00057 0.00002 0.00027 -0.00052 -0.00025 -0.00081 D44 -3.12207 -0.00003 0.00091 -0.00483 -0.00389 -3.12596 D45 0.00752 -0.00002 0.00168 -0.00813 -0.00642 0.00110 D46 -0.00136 -0.00009 -0.00145 0.00363 0.00217 0.00081 D47 3.12823 -0.00008 -0.00068 0.00033 -0.00036 3.12787 D48 3.11947 0.00003 -0.00063 0.00358 0.00297 3.12244 D49 -0.02049 0.00004 -0.00129 0.00701 0.00575 -0.01473 D50 -0.00141 0.00009 0.00160 -0.00439 -0.00280 -0.00420 D51 -3.14136 0.00010 0.00094 -0.00097 -0.00002 -3.14138 D52 0.00139 0.00004 0.00061 -0.00150 -0.00088 0.00051 D53 3.13630 0.00004 0.00071 -0.00204 -0.00133 3.13497 D54 -3.12823 0.00003 -0.00015 0.00175 0.00160 -3.12663 D55 0.00668 0.00003 -0.00005 0.00120 0.00116 0.00783 D56 0.00135 0.00001 0.00010 0.00009 0.00018 0.00153 D57 3.14016 -0.00000 0.00004 -0.00036 -0.00032 3.13984 D58 -3.13353 0.00001 -0.00001 0.00064 0.00063 -3.13290 D59 0.00527 -0.00000 -0.00006 0.00019 0.00014 0.00541 D60 -0.00412 -0.00001 0.00005 -0.00085 -0.00079 -0.00491 D61 3.14059 -0.00003 -0.00006 -0.00074 -0.00079 3.13980 D62 3.14026 0.00000 0.00010 -0.00040 -0.00030 3.13996 D63 0.00178 -0.00001 -0.00000 -0.00029 -0.00029 0.00149 D64 0.00416 -0.00004 -0.00091 0.00303 0.00213 0.00628 D65 -3.13909 -0.00005 -0.00024 -0.00040 -0.00061 -3.13970 D66 -3.14054 -0.00003 -0.00080 0.00292 0.00212 -3.13843 D67 -0.00060 -0.00003 -0.00013 -0.00051 -0.00062 -0.00122 Item Value Threshold Converged? Maximum Force 0.001810 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.576698 0.001800 NO RMS Displacement 0.157114 0.001200 NO Predicted change in Energy=-1.072526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045618 0.096016 -0.048056 2 6 0 -0.054696 0.213700 1.485402 3 6 0 1.224180 0.041226 2.228019 4 6 0 2.469539 0.060937 1.600120 5 6 0 3.630187 -0.090314 2.339688 6 6 0 3.562557 -0.264569 3.712862 7 6 0 2.328173 -0.286843 4.350495 8 6 0 1.170085 -0.135819 3.614552 9 1 0 0.209984 -0.153849 4.105258 10 1 0 2.274252 -0.422629 5.419759 11 1 0 4.469071 -0.381335 4.286938 12 1 0 4.587151 -0.067859 1.842168 13 1 0 2.554403 0.207085 0.537399 14 8 0 -1.116319 0.240346 2.074123 15 6 0 0.138478 -1.355304 -0.468182 16 6 0 1.201533 -1.713606 -1.286747 17 6 0 1.367353 -3.030783 -1.690293 18 6 0 0.469606 -4.002653 -1.278510 19 6 0 -0.597430 -3.652948 -0.462092 20 6 0 -0.759836 -2.339248 -0.056672 21 1 0 -1.592211 -2.079081 0.579583 22 1 0 -1.300650 -4.406319 -0.139886 23 1 0 0.596933 -5.027348 -1.593306 24 1 0 2.194765 -3.293720 -2.331608 25 1 0 1.899553 -0.962446 -1.625308 26 8 0 -1.259379 0.666727 -0.538506 27 1 0 -1.327891 0.497791 -1.481722 28 1 0 0.787793 0.676361 -0.431422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537994 0.000000 3 C 2.606896 1.488876 0.000000 4 C 3.007279 2.531454 1.394835 0.000000 5 C 4.387207 3.794812 2.412186 1.384537 0.000000 6 C 5.224313 4.274908 2.786804 2.400900 1.385837 7 C 5.012855 3.759969 2.414815 2.775877 2.403582 8 C 3.866054 2.481035 1.398837 2.405250 2.771182 9 H 4.168667 2.658721 2.142586 3.380449 3.849553 10 H 5.962197 4.616068 3.391905 3.855076 3.381690 11 H 6.277138 5.354171 3.866138 3.378272 2.140141 12 H 5.006231 4.664044 3.386791 2.135288 1.078800 13 H 2.667433 2.775996 2.157591 1.076075 2.119907 14 O 2.381360 1.214227 2.353990 3.621498 4.765415 15 C 1.522080 2.513082 3.224677 3.423077 4.655788 16 C 2.522791 3.602420 3.928553 3.618128 4.656659 17 C 3.803985 4.757513 4.981054 4.647620 5.477912 18 C 4.310286 5.068702 5.405376 5.366471 6.195726 19 C 3.811910 4.363286 4.919541 5.239463 6.197990 20 C 2.537852 3.064761 3.850037 4.351404 5.483844 21 H 2.741701 2.905392 3.891670 4.703082 5.858891 22 H 4.674886 5.053567 5.635813 6.099043 7.006378 23 H 5.389761 6.113235 6.378589 6.292477 7.003097 24 H 4.660926 5.650808 5.731849 5.175685 5.843222 25 H 2.718779 3.857322 4.038764 3.431558 4.413265 26 O 1.428099 2.398478 3.770010 4.341144 5.724069 27 H 1.964955 3.241228 4.525892 4.910099 6.287415 28 H 1.085515 2.144308 2.768836 2.708169 4.043024 6 7 8 9 10 6 C 0.000000 7 C 1.389524 0.000000 8 C 2.397950 1.380431 0.000000 9 H 3.377274 2.136481 1.078383 0.000000 10 H 2.144343 1.079199 2.135467 2.461983 0.000000 11 H 1.079336 2.143925 3.375751 4.269025 2.470267 12 H 2.141958 3.382697 3.849975 4.928343 4.274871 13 H 3.364877 3.851603 3.391577 4.284413 4.930767 14 O 4.983200 4.162250 2.782456 2.457637 4.809240 15 C 5.513179 5.399632 4.384070 4.729161 6.332398 16 C 5.715788 5.923130 5.149091 5.699976 6.913362 17 C 6.454839 6.703991 6.046578 6.573025 7.627436 18 C 6.960849 6.996229 6.275758 6.623115 7.806416 19 C 6.798298 6.561312 5.666863 5.810018 7.299158 20 C 6.098915 5.759452 4.696550 4.799811 6.547551 21 H 6.299327 5.727242 4.540659 4.402818 6.412541 22 H 7.459795 7.092388 6.199798 6.195705 7.717472 23 H 7.722331 7.797330 7.167799 7.508285 8.555695 24 H 6.897987 7.328684 6.810222 7.431782 8.266388 25 H 5.634597 6.029128 5.354584 6.028919 7.075647 26 O 6.495576 6.138579 4.877936 4.939323 7.012429 27 H 7.175053 6.928002 5.710810 5.831299 7.839200 28 H 5.075407 5.115394 4.144356 4.648072 6.136258 11 12 13 14 15 11 H 0.000000 12 H 2.467613 0.000000 13 H 4.251028 2.431066 0.000000 14 O 6.039836 5.716499 3.979551 0.000000 15 C 6.504907 5.175511 3.047777 3.253295 0.000000 16 C 6.596797 4.894997 2.974361 4.526126 1.388710 17 C 7.236541 5.623548 4.105544 5.571332 2.410585 18 C 7.751380 6.494260 5.036447 5.635455 2.788321 19 C 7.676339 6.711360 5.082607 4.675402 2.412627 20 C 7.074026 6.111879 4.221482 3.364770 1.394437 21 H 7.305201 6.619943 4.735265 2.799976 2.148708 22 H 8.311856 7.577398 6.050095 5.150467 3.389330 23 H 8.435411 7.233315 5.980876 6.643333 3.867815 24 H 7.580212 5.792244 4.540504 6.547012 3.384985 25 H 6.472617 4.477372 2.544393 4.922194 2.143517 26 O 7.562968 6.355244 3.989207 2.651056 2.459178 27 H 8.225271 6.808518 4.385609 3.571425 2.571276 28 H 6.077290 4.489788 2.068754 3.177028 2.133219 16 17 18 19 20 16 C 0.000000 17 C 1.387552 0.000000 18 C 2.403232 1.385657 0.000000 19 C 2.770807 2.399153 1.388307 0.000000 20 C 2.398224 2.769814 2.402359 1.384395 0.000000 21 H 3.379609 3.849297 3.376940 2.133479 1.079516 22 H 3.850573 3.378475 2.143179 1.079769 2.138267 23 H 3.382366 2.142247 1.079494 2.143624 3.380524 24 H 2.138926 1.079366 2.141909 3.379421 3.849157 25 H 1.079860 2.136698 3.377555 3.850558 3.380614 26 O 3.504559 4.679520 5.033896 4.370768 3.085060 27 H 3.365453 4.445073 4.850390 4.336110 3.225251 28 H 2.571906 3.957722 4.765708 4.545624 3.410204 21 22 23 24 25 21 H 0.000000 22 H 2.453300 0.000000 23 H 4.266858 2.469601 0.000000 24 H 4.928647 4.273107 2.470551 0.000000 25 H 4.277947 4.930318 4.268638 2.453741 0.000000 26 O 2.983347 5.088850 6.081199 5.552608 3.716745 27 H 3.310455 5.084443 5.851885 5.244708 3.545321 28 H 3.778757 5.502746 5.823976 4.620802 2.312372 26 27 28 26 O 0.000000 27 H 0.960672 0.000000 28 H 2.049993 2.368784 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680500 1.244440 -0.917958 2 6 0 0.570966 1.453585 -0.048753 3 6 0 1.623216 0.400313 -0.036908 4 6 0 1.672766 -0.626956 -0.979154 5 6 0 2.681554 -1.574069 -0.931548 6 6 0 3.651099 -1.508937 0.056523 7 6 0 3.612729 -0.491075 1.001647 8 6 0 2.607777 0.454183 0.955302 9 1 0 2.573504 1.244999 1.687659 10 1 0 4.367114 -0.439421 1.771652 11 1 0 4.436830 -2.248146 0.090620 12 1 0 2.711128 -2.360305 -1.669632 13 1 0 0.941413 -0.696272 -1.765447 14 8 0 0.590170 2.360149 0.758786 15 6 0 -1.583228 0.184535 -0.302807 16 6 0 -1.931068 -0.943485 -1.034308 17 6 0 -2.768346 -1.906324 -0.489141 18 6 0 -3.266380 -1.748880 0.794299 19 6 0 -2.925792 -0.623095 1.531866 20 6 0 -2.087144 0.335098 0.988647 21 1 0 -1.827617 1.205604 1.571930 22 1 0 -3.312630 -0.495007 2.531791 23 1 0 -3.919128 -2.496668 1.218611 24 1 0 -3.035210 -2.775010 -1.071550 25 1 0 -1.560273 -1.070189 -2.040565 26 8 0 -1.328210 2.508697 -1.064906 27 1 0 -2.173072 2.380265 -1.503773 28 1 0 -0.363634 0.903376 -1.898577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8194005 0.3817949 0.3199148 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.7854773940 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.45D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630953/Gau-25307.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999099 -0.041295 -0.008861 -0.004181 Ang= -4.86 deg. 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. Inv3: Mode=1 IEnd= 14100672. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 699. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1789 524. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 699. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1709 161. Error on total polarization charges = 0.01733 SCF Done: E(RB3LYP) = -691.367913800 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0038 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001380086 0.005892591 -0.003162472 2 6 -0.003459646 -0.021056520 -0.002166821 3 6 0.000152693 0.005974975 -0.001140559 4 6 0.000448659 0.001588423 -0.000686632 5 6 0.002278034 -0.000417051 -0.000600252 6 6 0.002142712 -0.000280744 0.001519222 7 6 0.000887629 -0.000661679 0.001543685 8 6 -0.002862503 0.000524696 -0.000355044 9 1 -0.002711402 0.000212718 0.000308061 10 1 -0.000249164 -0.000420991 0.002732263 11 1 0.002444265 -0.000271677 0.001573733 12 1 0.002719264 -0.000041978 -0.001234853 13 1 -0.000137721 0.000573320 -0.002915509 14 8 -0.004694567 0.008546055 0.002860291 15 6 -0.001829518 0.003569542 0.003073734 16 6 0.000964301 0.000480137 -0.001876079 17 6 0.001840157 -0.000560983 -0.001699426 18 6 0.000297196 -0.002264035 -0.000722591 19 6 -0.000915475 -0.001553075 0.000233361 20 6 -0.002040630 0.001753392 0.001384389 21 1 -0.001827014 0.001530436 0.001720679 22 1 -0.001761452 -0.001649392 0.000924016 23 1 0.000457511 -0.002613592 -0.000819172 24 1 0.002251593 -0.000745411 -0.001653795 25 1 0.002036448 0.002240115 -0.000698369 26 8 -0.001627382 -0.000350335 0.008448972 27 1 0.002263413 -0.001750076 -0.003999317 28 1 0.004312686 0.001751139 -0.002591516 ------------------------------------------------------------------- Cartesian Forces: Max 0.021056520 RMS 0.003343978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005953301 RMS 0.002177555 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.55D-03 DEPred=-1.07D-03 R=-1.45D+00 Trust test=-1.45D+00 RLast= 4.63D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00398 0.00715 0.01394 0.01422 Eigenvalues --- 0.01642 0.02030 0.02079 0.02091 0.02111 Eigenvalues --- 0.02112 0.02119 0.02130 0.02130 0.02134 Eigenvalues --- 0.02138 0.02141 0.02145 0.02150 0.02153 Eigenvalues --- 0.02153 0.02173 0.03768 0.05999 0.06150 Eigenvalues --- 0.08112 0.15613 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16283 0.18238 0.20327 0.21996 Eigenvalues --- 0.22000 0.22001 0.22012 0.23420 0.23483 Eigenvalues --- 0.24490 0.24710 0.25008 0.25520 0.27811 Eigenvalues --- 0.29965 0.32455 0.33685 0.35023 0.35174 Eigenvalues --- 0.35185 0.35191 0.35200 0.35202 0.35220 Eigenvalues --- 0.35362 0.35413 0.35496 0.41456 0.41703 Eigenvalues --- 0.41861 0.41883 0.42616 0.45178 0.45452 Eigenvalues --- 0.45661 0.46129 0.46254 0.46303 0.46740 Eigenvalues --- 0.48138 0.53063 0.96546 RFO step: Lambda=-4.57577181D-04 EMin= 2.32403248D-03 Quartic linear search produced a step of -0.72227. Iteration 1 RMS(Cart)= 0.10193153 RMS(Int)= 0.00118944 Iteration 2 RMS(Cart)= 0.00312356 RMS(Int)= 0.00036062 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00036062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90639 0.00102 0.00662 -0.00208 0.00454 2.91093 R2 2.87631 -0.00021 0.00148 -0.00053 0.00095 2.87727 R3 2.69872 -0.00291 -0.00630 -0.00147 -0.00777 2.69095 R4 2.05133 0.00517 0.01039 0.00164 0.01203 2.06336 R5 2.81357 0.00398 0.00768 0.00231 0.00999 2.82356 R6 2.29456 0.00568 0.00268 0.00122 0.00390 2.29846 R7 2.63586 0.00517 0.00582 0.00305 0.00887 2.64472 R8 2.64342 0.00262 0.00479 0.00038 0.00517 2.64858 R9 2.61639 0.00595 0.00711 0.00300 0.01012 2.62651 R10 2.03349 0.00295 0.00628 0.00039 0.00667 2.04016 R11 2.61885 0.00477 0.00686 0.00172 0.00858 2.62743 R12 2.03864 0.00298 0.00548 0.00147 0.00695 2.04559 R13 2.62582 0.00473 0.00604 0.00210 0.00814 2.63396 R14 2.03965 0.00292 0.00529 0.00150 0.00679 2.04644 R15 2.60864 0.00581 0.00709 0.00256 0.00965 2.61828 R16 2.03939 0.00277 0.00531 0.00124 0.00655 2.04594 R17 2.03785 0.00255 0.00456 0.00143 0.00599 2.04384 R18 2.62428 0.00590 0.00687 0.00317 0.01004 2.63432 R19 2.63510 0.00298 0.00637 0.00002 0.00640 2.64150 R20 2.62209 0.00495 0.00622 0.00241 0.00864 2.63073 R21 2.04064 0.00309 0.00595 0.00128 0.00724 2.04788 R22 2.61851 0.00494 0.00669 0.00202 0.00871 2.62722 R23 2.03971 0.00289 0.00524 0.00149 0.00673 2.04644 R24 2.62352 0.00539 0.00676 0.00251 0.00927 2.63279 R25 2.03995 0.00277 0.00515 0.00134 0.00648 2.04643 R26 2.61613 0.00530 0.00625 0.00255 0.00880 2.62493 R27 2.04047 0.00257 0.00502 0.00112 0.00615 2.04662 R28 2.03999 0.00279 0.00437 0.00200 0.00638 2.04637 R29 1.81541 0.00407 0.00707 0.00010 0.00717 1.82258 A1 1.92717 0.00100 -0.00632 0.00428 -0.00218 1.92500 A2 1.88265 -0.00247 -0.00781 -0.00991 -0.01776 1.86488 A3 1.89204 0.00146 0.00688 0.00568 0.01257 1.90461 A4 1.97040 -0.00094 -0.00405 -0.00754 -0.01165 1.95875 A5 1.89593 -0.00031 0.00025 0.00567 0.00590 1.90183 A6 1.89398 0.00138 0.01165 0.00226 0.01399 1.90797 A7 2.07530 0.00194 0.00603 0.00377 0.01227 2.08757 A8 2.08319 -0.00033 0.00205 -0.00205 0.00248 2.08567 A9 2.10797 -0.00049 0.00328 -0.00430 0.00145 2.10942 A10 2.14211 0.00312 0.00790 0.00477 0.01268 2.15479 A11 2.06671 -0.00280 -0.00817 -0.00330 -0.01146 2.05525 A12 2.07432 -0.00032 0.00029 -0.00151 -0.00122 2.07310 A13 2.10187 0.00038 -0.00006 0.00100 0.00094 2.10281 A14 2.11403 -0.00057 -0.00260 0.00043 -0.00215 2.11188 A15 2.06719 0.00020 0.00272 -0.00146 0.00127 2.06846 A16 2.09683 -0.00021 0.00001 -0.00003 -0.00002 2.09681 A17 2.08863 0.00028 0.00037 0.00043 0.00079 2.08943 A18 2.09771 -0.00008 -0.00038 -0.00039 -0.00077 2.09694 A19 2.09447 -0.00067 -0.00062 -0.00113 -0.00175 2.09272 A20 2.09397 0.00036 0.00015 0.00072 0.00086 2.09484 A21 2.09475 0.00031 0.00047 0.00041 0.00088 2.09563 A22 2.09309 0.00046 0.00029 0.00081 0.00110 2.09419 A23 2.09562 -0.00012 0.00017 -0.00025 -0.00007 2.09555 A24 2.09447 -0.00034 -0.00046 -0.00057 -0.00103 2.09345 A25 2.10580 0.00036 0.00009 0.00087 0.00095 2.10674 A26 2.08011 -0.00118 -0.00796 0.00053 -0.00743 2.07269 A27 2.09727 0.00083 0.00787 -0.00140 0.00647 2.10375 A28 2.09590 0.00154 0.00922 0.00025 0.00944 2.10534 A29 2.10999 -0.00201 -0.01087 -0.00002 -0.01091 2.09908 A30 2.07720 0.00047 0.00158 -0.00034 0.00122 2.07842 A31 2.10347 0.00013 -0.00012 0.00058 0.00046 2.10393 A32 2.09456 -0.00024 -0.00183 0.00044 -0.00140 2.09316 A33 2.08506 0.00012 0.00198 -0.00100 0.00097 2.08604 A34 2.09665 -0.00052 -0.00100 -0.00047 -0.00147 2.09518 A35 2.08939 0.00029 0.00080 0.00029 0.00109 2.09048 A36 2.09712 0.00023 0.00020 0.00018 0.00039 2.09751 A37 2.08983 -0.00010 0.00058 -0.00041 0.00016 2.08999 A38 2.09751 -0.00006 -0.00068 0.00005 -0.00063 2.09688 A39 2.09584 0.00016 0.00010 0.00036 0.00046 2.09630 A40 2.09602 0.00042 0.00086 0.00047 0.00132 2.09735 A41 2.09473 0.00002 -0.00004 0.00030 0.00027 2.09500 A42 2.09243 -0.00044 -0.00082 -0.00077 -0.00159 2.09084 A43 2.10318 -0.00040 -0.00189 0.00018 -0.00171 2.10148 A44 2.09509 -0.00074 -0.00807 0.00180 -0.00627 2.08883 A45 2.08490 0.00114 0.00996 -0.00198 0.00798 2.09288 A46 1.90448 -0.00497 -0.01362 -0.01092 -0.02453 1.87995 D1 1.26714 0.00446 0.13058 -0.01383 0.11680 1.38394 D2 -1.68054 -0.00189 -0.04382 0.00145 -0.04241 -1.72295 D3 -2.85546 0.00229 0.11663 -0.02705 0.08965 -2.76581 D4 0.48005 -0.00405 -0.05777 -0.01177 -0.06955 0.41049 D5 -0.80786 0.00336 0.12983 -0.02669 0.10314 -0.70472 D6 2.52765 -0.00299 -0.04458 -0.01142 -0.05607 2.47159 D7 -2.14004 -0.00222 0.04044 -0.08313 -0.04269 -2.18272 D8 1.01666 -0.00182 0.04475 -0.07429 -0.02954 0.98712 D9 2.03413 0.00088 0.05750 -0.06830 -0.01080 2.02333 D10 -1.09236 0.00129 0.06181 -0.05946 0.00234 -1.09002 D11 -0.06741 -0.00004 0.04525 -0.07023 -0.02498 -0.09238 D12 3.08929 0.00036 0.04955 -0.06139 -0.01184 3.07745 D13 -3.00985 0.00054 0.03801 -0.01902 0.01889 -2.99096 D14 -0.87566 -0.00054 0.02217 -0.02545 -0.00318 -0.87884 D15 1.22699 -0.00058 0.02792 -0.02157 0.00635 1.23334 D16 0.24501 -0.00243 -0.12575 0.06272 -0.06294 0.18207 D17 -2.90673 -0.00252 -0.12254 0.05833 -0.06412 -2.97085 D18 -3.09334 0.00403 0.05124 0.04749 0.09863 -2.99471 D19 0.03811 0.00394 0.05444 0.04310 0.09744 0.13556 D20 3.12967 0.00032 0.00640 -0.00313 0.00325 3.13292 D21 0.00336 0.00010 -0.00149 -0.00086 -0.00239 0.00097 D22 -0.00174 0.00043 0.00321 0.00129 0.00450 0.00276 D23 -3.12804 0.00020 -0.00469 0.00355 -0.00114 -3.12918 D24 -3.13041 -0.00037 -0.00513 0.00124 -0.00392 -3.13434 D25 0.01182 -0.00012 -0.00509 0.00308 -0.00204 0.00978 D26 0.00144 -0.00043 -0.00203 -0.00294 -0.00496 -0.00353 D27 -3.13952 -0.00019 -0.00198 -0.00110 -0.00308 3.14059 D28 0.00143 -0.00020 -0.00274 0.00104 -0.00170 -0.00027 D29 -3.13590 -0.00019 -0.00324 0.00020 -0.00303 -3.13894 D30 3.12814 0.00002 0.00493 -0.00115 0.00376 3.13190 D31 -0.00919 0.00002 0.00444 -0.00199 0.00244 -0.00676 D32 -0.00079 -0.00003 0.00104 -0.00176 -0.00072 -0.00151 D33 -3.14063 0.00002 0.00081 -0.00129 -0.00047 -3.14110 D34 3.13652 -0.00003 0.00154 -0.00092 0.00062 3.13714 D35 -0.00332 0.00001 0.00131 -0.00044 0.00087 -0.00245 D36 0.00049 0.00003 0.00014 0.00012 0.00027 0.00076 D37 3.14142 0.00003 0.00028 0.00042 0.00070 -3.14106 D38 3.14033 -0.00002 0.00037 -0.00035 0.00002 3.14035 D39 -0.00192 -0.00002 0.00051 -0.00006 0.00045 -0.00147 D40 -0.00082 0.00021 0.00037 0.00225 0.00262 0.00179 D41 3.14012 -0.00004 0.00032 0.00039 0.00069 3.14081 D42 3.14142 0.00020 0.00023 0.00195 0.00219 -3.13958 D43 -0.00081 -0.00005 0.00018 0.00009 0.00026 -0.00055 D44 -3.12596 0.00028 0.00281 0.00350 0.00634 -3.11962 D45 0.00110 0.00038 0.00464 0.00482 0.00949 0.01059 D46 0.00081 -0.00013 -0.00157 -0.00517 -0.00675 -0.00594 D47 3.12787 -0.00004 0.00026 -0.00385 -0.00361 3.12426 D48 3.12244 -0.00022 -0.00215 -0.00327 -0.00538 3.11706 D49 -0.01473 -0.00030 -0.00416 -0.00360 -0.00773 -0.02246 D50 -0.00420 0.00016 0.00202 0.00547 0.00749 0.00328 D51 -3.14138 0.00009 0.00001 0.00514 0.00514 -3.13624 D52 0.00051 0.00002 0.00064 0.00178 0.00242 0.00293 D53 3.13497 0.00010 0.00096 0.00252 0.00348 3.13845 D54 -3.12663 -0.00007 -0.00116 0.00045 -0.00069 -3.12732 D55 0.00783 0.00001 -0.00083 0.00119 0.00036 0.00820 D56 0.00153 0.00005 -0.00013 0.00140 0.00127 0.00280 D57 3.13984 0.00006 0.00023 0.00057 0.00079 3.14063 D58 -3.13290 -0.00002 -0.00046 0.00066 0.00021 -3.13269 D59 0.00541 -0.00001 -0.00010 -0.00017 -0.00027 0.00514 D60 -0.00491 -0.00002 0.00057 -0.00111 -0.00054 -0.00545 D61 3.13980 -0.00001 0.00057 -0.00154 -0.00097 3.13883 D62 3.13996 -0.00003 0.00022 -0.00027 -0.00006 3.13990 D63 0.00149 -0.00002 0.00021 -0.00070 -0.00049 0.00100 D64 0.00628 -0.00009 -0.00154 -0.00236 -0.00389 0.00239 D65 -3.13970 -0.00002 0.00044 -0.00203 -0.00158 -3.14128 D66 -3.13843 -0.00009 -0.00153 -0.00193 -0.00346 3.14130 D67 -0.00122 -0.00003 0.00045 -0.00159 -0.00114 -0.00237 Item Value Threshold Converged? Maximum Force 0.005953 0.000450 NO RMS Force 0.002178 0.000300 NO Maximum Displacement 0.353791 0.001800 NO RMS Displacement 0.100821 0.001200 NO Predicted change in Energy=-5.376088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000876 0.041620 -0.035482 2 6 0 -0.020019 0.107024 1.503384 3 6 0 1.263461 0.020436 2.263454 4 6 0 2.524078 0.092174 1.659818 5 6 0 3.679369 0.014860 2.428664 6 6 0 3.591163 -0.134532 3.808173 7 6 0 2.341262 -0.205037 4.420983 8 6 0 1.189177 -0.127135 3.655253 9 1 0 0.214779 -0.181590 4.121446 10 1 0 2.269515 -0.320861 5.495041 11 1 0 4.492489 -0.194117 4.405498 12 1 0 4.648015 0.074196 1.949115 13 1 0 2.623008 0.217201 0.592050 14 8 0 -1.084939 0.191949 2.084843 15 6 0 0.143901 -1.401032 -0.500844 16 6 0 1.173986 -1.769786 -1.364697 17 6 0 1.287770 -3.083920 -1.809797 18 6 0 0.368091 -4.041006 -1.396249 19 6 0 -0.668191 -3.678727 -0.538396 20 6 0 -0.779149 -2.367956 -0.092259 21 1 0 -1.586081 -2.090991 0.574679 22 1 0 -1.388700 -4.419978 -0.215362 23 1 0 0.454585 -5.063527 -1.742219 24 1 0 2.091154 -3.356034 -2.483047 25 1 0 1.887691 -1.027757 -1.702929 26 8 0 -1.210121 0.636838 -0.490397 27 1 0 -1.274948 0.481191 -1.440010 28 1 0 0.849343 0.620015 -0.406656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540397 0.000000 3 C 2.622914 1.494163 0.000000 4 C 3.040254 2.548945 1.399528 0.000000 5 C 4.427645 3.814460 2.421556 1.389891 0.000000 6 C 5.262592 4.290808 2.797922 2.409459 1.390375 7 C 5.039676 3.766353 2.422277 2.783126 2.410025 8 C 3.880988 2.479421 1.401571 2.410771 2.779521 9 H 4.168408 2.644366 2.143054 3.386358 3.861021 10 H 5.988723 4.621513 3.401732 3.865791 3.391617 11 H 6.320797 5.373609 3.880851 3.390481 2.147722 12 H 5.053275 4.689381 3.399545 2.143624 1.082481 13 H 2.701889 2.797902 2.163487 1.079605 2.128377 14 O 2.386917 1.216290 2.361419 3.635327 4.779979 15 C 1.522584 2.513570 3.303836 3.544483 4.804820 16 C 2.534599 3.629594 4.046774 3.799649 4.883798 17 C 3.817498 4.782217 5.121425 4.863564 5.769465 18 C 4.319070 5.075889 5.539894 5.574136 6.484178 19 C 3.813338 4.349816 5.026475 5.407625 6.430186 20 C 2.533322 3.041034 3.927603 4.475860 5.649004 21 H 2.727408 2.854175 3.928101 4.778822 5.966308 22 H 4.676444 5.032009 5.735483 6.259843 7.234913 23 H 5.401974 6.123217 6.522758 6.514438 7.320212 24 H 4.680159 5.686954 5.883443 5.407485 6.165246 25 H 2.735694 3.899683 4.149768 3.601014 4.622469 26 O 1.423989 2.381640 3.752633 4.343308 5.728427 27 H 1.947729 3.221555 4.513476 4.918624 6.303123 28 H 1.091883 2.160371 2.767757 2.711765 4.051456 6 7 8 9 10 6 C 0.000000 7 C 1.393830 0.000000 8 C 2.406860 1.385536 0.000000 9 H 3.391213 2.147604 1.081551 0.000000 10 H 2.151046 1.082665 2.142307 2.475501 0.000000 11 H 1.082929 2.151311 3.388100 4.287149 2.478867 12 H 2.148627 3.392523 3.861994 4.943484 4.287998 13 H 3.377053 3.862434 3.399654 4.291297 4.945077 14 O 4.994236 4.165814 2.782015 2.444698 4.810903 15 C 5.661737 5.521158 4.470857 4.780965 6.452569 16 C 5.939308 6.106150 5.281897 5.791391 7.096166 17 C 6.750266 6.944093 6.214424 6.689878 7.871403 18 C 7.261869 7.242116 6.442844 6.735247 8.058832 19 C 7.042448 6.761565 5.800889 5.892684 7.503849 20 C 6.269066 5.897843 4.789514 4.850093 6.686022 21 H 6.409920 5.811618 4.587889 4.412308 6.496842 22 H 7.704084 7.292053 6.328950 6.272398 7.924267 23 H 8.058534 8.071526 7.351210 7.633700 8.841085 24 H 7.225479 7.593218 6.994146 7.564205 8.537797 25 H 5.837115 6.195555 5.478062 6.118658 7.242670 26 O 6.490381 6.119046 4.850433 4.895840 6.989315 27 H 7.183424 6.920919 5.692423 5.795546 7.829524 28 H 5.084457 5.119828 4.144011 4.642084 6.142652 11 12 13 14 15 11 H 0.000000 12 H 2.475883 0.000000 13 H 4.266911 2.441870 0.000000 14 O 6.053280 5.735770 3.997241 0.000000 15 C 6.666262 5.335320 3.155799 3.276189 0.000000 16 C 6.840347 5.143005 3.142712 4.566232 1.394022 17 C 7.566444 5.949316 4.295245 5.615095 2.419485 18 C 8.091321 6.814990 5.212514 5.669851 2.796690 19 C 7.950925 6.966648 5.223806 4.694379 2.418429 20 C 7.262615 6.291696 4.327354 3.374374 1.397822 21 H 7.431172 6.740999 4.800467 2.782725 2.150728 22 H 8.590613 7.830995 6.184589 5.162663 3.397705 23 H 8.821012 7.589928 6.167411 6.681061 3.879614 24 H 7.950861 6.160201 4.744165 6.598589 3.397492 25 H 6.692743 4.708622 2.712479 4.967035 2.150615 26 O 7.561748 6.370678 4.005079 2.616382 2.446712 27 H 8.239499 6.836176 4.403751 3.541801 2.537307 28 H 6.090333 4.503053 2.074985 3.183120 2.142697 16 17 18 19 20 16 C 0.000000 17 C 1.392124 0.000000 18 C 2.410166 1.390267 0.000000 19 C 2.778569 2.407496 1.393212 0.000000 20 C 2.406583 2.781132 2.411565 1.389053 0.000000 21 H 3.388558 3.864020 3.392035 2.145312 1.082892 22 H 3.861586 3.389803 2.150449 1.083022 2.144178 23 H 3.392460 2.148861 1.082924 2.151160 3.392723 24 H 2.146645 1.082930 2.149247 3.391133 3.864040 25 H 1.083690 2.144559 3.388643 3.862164 3.391523 26 O 3.498601 4.671651 5.019317 4.349723 3.061542 27 H 3.327139 4.406164 4.811627 4.299532 3.190593 28 H 2.595070 3.984992 4.789156 4.560641 3.417427 21 22 23 24 25 21 H 0.000000 22 H 2.467246 0.000000 23 H 4.285826 2.478537 0.000000 24 H 4.946926 4.287628 2.478450 0.000000 25 H 4.287780 4.945175 4.282846 2.463910 0.000000 26 O 2.952420 5.067438 6.068976 5.550865 3.719886 27 H 3.282056 5.053133 5.816056 5.209881 3.514020 28 H 3.774104 5.517876 5.851684 4.654295 2.339582 26 27 28 26 O 0.000000 27 H 0.964466 0.000000 28 H 2.061234 2.366369 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657766 1.151040 -0.953573 2 6 0 0.564222 1.366079 -0.040705 3 6 0 1.661950 0.352525 -0.025688 4 6 0 1.758623 -0.694007 -0.949865 5 6 0 2.813086 -1.597135 -0.884551 6 6 0 3.783464 -1.467109 0.102668 7 6 0 3.699062 -0.427624 1.027388 8 6 0 2.648661 0.473560 0.962317 9 1 0 2.574089 1.283011 1.675747 10 1 0 4.453501 -0.323611 1.796912 11 1 0 4.604508 -2.171547 0.151581 12 1 0 2.877039 -2.400506 -1.607233 13 1 0 1.024853 -0.814184 -1.732607 14 8 0 0.605248 2.341012 0.685369 15 6 0 -1.623192 0.159458 -0.318766 16 6 0 -2.029783 -0.979287 -1.012482 17 6 0 -2.932743 -1.871334 -0.440708 18 6 0 -3.439984 -1.629143 0.830863 19 6 0 -3.043679 -0.489698 1.527747 20 6 0 -2.140259 0.398233 0.957766 21 1 0 -1.834846 1.282443 1.503249 22 1 0 -3.437880 -0.295149 2.517542 23 1 0 -4.143157 -2.321544 1.276793 24 1 0 -3.242356 -2.750538 -0.991958 25 1 0 -1.649971 -1.169445 -2.009460 26 8 0 -1.252892 2.429010 -1.154475 27 1 0 -2.092912 2.293416 -1.608540 28 1 0 -0.321693 0.754129 -1.913638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8498527 0.3594426 0.3081630 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.0119465424 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.47D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/630953/Gau-25307.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999740 -0.022267 -0.004864 0.000565 Ang= -2.61 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999794 0.019354 0.003821 0.004705 Ang= 2.32 deg. 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. Inv3: Mode=1 IEnd= 14204928. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1767 183. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2161 2155. Error on total polarization charges = 0.01758 SCF Done: E(RB3LYP) = -691.369938653 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000140953 -0.000528973 0.000990041 2 6 -0.000183974 -0.000527772 -0.000416903 3 6 0.000031585 0.000152773 -0.000321098 4 6 -0.000146571 -0.000006629 -0.000012731 5 6 0.000100866 0.000066256 -0.000053494 6 6 0.000163690 0.000008938 0.000229506 7 6 0.000192979 -0.000014433 0.000166655 8 6 -0.000342074 -0.000196612 -0.000049604 9 1 -0.000300075 -0.000002430 0.000034558 10 1 -0.000064151 -0.000088250 0.000334128 11 1 0.000259196 -0.000042455 0.000189241 12 1 0.000289583 0.000057360 -0.000172925 13 1 -0.000156769 0.000030357 -0.000930376 14 8 0.000001748 0.000660416 0.000458484 15 6 -0.000073982 0.000515606 0.000561217 16 6 0.000203138 0.000187255 -0.000331138 17 6 0.000064478 -0.000047374 -0.000270499 18 6 -0.000070421 -0.000150679 -0.000072932 19 6 -0.000119179 -0.000215128 -0.000079117 20 6 0.000043870 0.000103027 0.000253415 21 1 -0.000237622 0.000048507 0.000207415 22 1 -0.000206254 -0.000193682 0.000131149 23 1 0.000058183 -0.000312434 -0.000068871 24 1 0.000259122 -0.000074302 -0.000195904 25 1 0.000358572 0.000400092 0.000215168 26 8 -0.001193992 0.000012633 0.000217995 27 1 0.000277870 0.000130782 -0.000880508 28 1 0.000931137 0.000027151 -0.000132874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193992 RMS 0.000331251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001760747 RMS 0.000353373 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -4.74D-04 DEPred=-5.38D-04 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 4.2426D-01 9.0876D-01 Trust test= 8.82D-01 RLast= 3.03D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00421 0.00651 0.01339 0.01426 Eigenvalues --- 0.01649 0.02028 0.02086 0.02094 0.02111 Eigenvalues --- 0.02114 0.02129 0.02130 0.02131 0.02135 Eigenvalues --- 0.02139 0.02141 0.02145 0.02150 0.02153 Eigenvalues --- 0.02154 0.02173 0.03656 0.06205 0.06708 Eigenvalues --- 0.08145 0.15606 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16064 0.16313 0.18052 0.20090 0.21998 Eigenvalues --- 0.22000 0.22003 0.22010 0.23454 0.23497 Eigenvalues --- 0.24510 0.25000 0.25145 0.27688 0.27877 Eigenvalues --- 0.29970 0.32578 0.33901 0.35051 0.35184 Eigenvalues --- 0.35186 0.35191 0.35201 0.35213 0.35256 Eigenvalues --- 0.35377 0.35558 0.36067 0.41504 0.41717 Eigenvalues --- 0.41878 0.41887 0.42975 0.45332 0.45574 Eigenvalues --- 0.45698 0.46193 0.46256 0.46321 0.46759 Eigenvalues --- 0.49472 0.53633 0.96612 RFO step: Lambda=-2.18303954D-04 EMin= 1.66002495D-03 Quartic linear search produced a step of 0.00122. Iteration 1 RMS(Cart)= 0.08438171 RMS(Int)= 0.00110562 Iteration 2 RMS(Cart)= 0.00313611 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91093 -0.00052 -0.00001 -0.00414 -0.00415 2.90678 R2 2.87727 -0.00032 -0.00000 -0.00168 -0.00168 2.87559 R3 2.69095 0.00104 0.00000 0.00319 0.00319 2.69414 R4 2.06336 0.00079 -0.00000 0.00124 0.00124 2.06460 R5 2.82356 -0.00029 -0.00000 -0.00141 -0.00141 2.82215 R6 2.29846 0.00026 0.00000 0.00032 0.00032 2.29877 R7 2.64472 0.00024 0.00000 0.00077 0.00077 2.64549 R8 2.64858 0.00025 -0.00000 -0.00020 -0.00020 2.64839 R9 2.62651 0.00056 0.00000 0.00126 0.00126 2.62777 R10 2.04016 0.00091 -0.00000 0.00172 0.00171 2.04187 R11 2.62743 0.00071 -0.00000 0.00111 0.00111 2.62854 R12 2.04559 0.00033 -0.00000 0.00062 0.00061 2.04621 R13 2.63396 0.00052 -0.00000 0.00101 0.00101 2.63497 R14 2.04644 0.00032 -0.00000 0.00062 0.00062 2.04706 R15 2.61828 0.00060 -0.00000 0.00112 0.00112 2.61940 R16 2.04594 0.00035 -0.00000 0.00059 0.00059 2.04653 R17 2.04384 0.00029 -0.00000 0.00063 0.00063 2.04446 R18 2.63432 0.00056 0.00000 0.00137 0.00137 2.63569 R19 2.64150 0.00038 -0.00000 -0.00031 -0.00032 2.64118 R20 2.63073 0.00053 0.00000 0.00109 0.00109 2.63183 R21 2.04788 0.00044 -0.00000 0.00078 0.00078 2.04866 R22 2.62722 0.00058 -0.00000 0.00094 0.00094 2.62817 R23 2.04644 0.00033 -0.00000 0.00067 0.00067 2.04711 R24 2.63279 0.00054 -0.00000 0.00107 0.00107 2.63386 R25 2.04643 0.00032 -0.00000 0.00058 0.00058 2.04701 R26 2.62493 0.00059 0.00000 0.00127 0.00127 2.62620 R27 2.04662 0.00031 -0.00000 0.00047 0.00047 2.04708 R28 2.04637 0.00032 0.00000 0.00100 0.00100 2.04737 R29 1.82258 0.00083 -0.00000 0.00037 0.00037 1.82294 A1 1.92500 0.00010 0.00001 0.00433 0.00433 1.92933 A2 1.86488 0.00068 -0.00001 0.00456 0.00455 1.86943 A3 1.90461 -0.00042 0.00000 -0.00465 -0.00464 1.89997 A4 1.95875 -0.00022 -0.00001 -0.00109 -0.00112 1.95763 A5 1.90183 -0.00032 0.00001 -0.00482 -0.00482 1.89701 A6 1.90797 0.00019 -0.00000 0.00171 0.00171 1.90967 A7 2.08757 -0.00176 0.00000 -0.00605 -0.00605 2.08152 A8 2.08567 0.00134 -0.00000 0.00549 0.00548 2.09115 A9 2.10942 0.00043 -0.00000 0.00038 0.00037 2.10979 A10 2.15479 -0.00060 0.00000 -0.00195 -0.00195 2.15284 A11 2.05525 0.00023 -0.00000 0.00118 0.00118 2.05643 A12 2.07310 0.00037 -0.00000 0.00079 0.00078 2.07388 A13 2.10281 -0.00019 0.00000 -0.00050 -0.00050 2.10231 A14 2.11188 -0.00015 0.00000 -0.00046 -0.00046 2.11141 A15 2.06846 0.00034 -0.00000 0.00094 0.00094 2.06940 A16 2.09681 -0.00000 -0.00000 0.00009 0.00009 2.09690 A17 2.08943 -0.00002 0.00000 -0.00008 -0.00008 2.08934 A18 2.09694 0.00002 -0.00000 0.00000 -0.00000 2.09694 A19 2.09272 -0.00001 -0.00000 -0.00026 -0.00026 2.09246 A20 2.09484 0.00003 0.00000 0.00042 0.00042 2.09526 A21 2.09563 -0.00002 0.00000 -0.00016 -0.00016 2.09547 A22 2.09419 -0.00004 0.00000 0.00019 0.00019 2.09438 A23 2.09555 0.00007 -0.00000 0.00027 0.00027 2.09582 A24 2.09345 -0.00003 -0.00000 -0.00046 -0.00046 2.09299 A25 2.10674 -0.00013 0.00000 -0.00030 -0.00030 2.10644 A26 2.07269 -0.00004 0.00000 0.00137 0.00137 2.07406 A27 2.10375 0.00017 -0.00001 -0.00107 -0.00107 2.10268 A28 2.10534 -0.00072 -0.00000 -0.00480 -0.00481 2.10053 A29 2.09908 0.00058 0.00001 0.00454 0.00454 2.10362 A30 2.07842 0.00014 -0.00000 0.00013 0.00012 2.07855 A31 2.10393 -0.00003 0.00000 0.00018 0.00018 2.10411 A32 2.09316 -0.00021 0.00000 -0.00091 -0.00091 2.09226 A33 2.08604 0.00024 -0.00000 0.00076 0.00076 2.08679 A34 2.09518 -0.00008 -0.00000 -0.00035 -0.00035 2.09483 A35 2.09048 0.00003 -0.00000 0.00009 0.00009 2.09057 A36 2.09751 0.00005 0.00000 0.00027 0.00027 2.09778 A37 2.08999 0.00004 -0.00000 -0.00006 -0.00006 2.08993 A38 2.09688 -0.00002 0.00000 0.00003 0.00003 2.09691 A39 2.09630 -0.00002 0.00000 0.00004 0.00004 2.09634 A40 2.09735 0.00003 0.00000 0.00019 0.00019 2.09754 A41 2.09500 0.00003 0.00000 0.00033 0.00033 2.09533 A42 2.09084 -0.00005 -0.00000 -0.00052 -0.00052 2.09032 A43 2.10148 -0.00011 0.00000 -0.00008 -0.00008 2.10140 A44 2.08883 0.00008 0.00001 0.00276 0.00277 2.09159 A45 2.09288 0.00003 -0.00001 -0.00269 -0.00270 2.09018 A46 1.87995 -0.00030 -0.00001 -0.00418 -0.00419 1.87576 D1 1.38394 -0.00037 -0.00008 -0.10001 -0.10010 1.28384 D2 -1.72295 -0.00054 0.00002 -0.09423 -0.09421 -1.81716 D3 -2.76581 -0.00015 -0.00009 -0.09592 -0.09600 -2.86181 D4 0.41049 -0.00033 0.00001 -0.09013 -0.09011 0.32039 D5 -0.70472 0.00022 -0.00009 -0.09383 -0.09393 -0.79864 D6 2.47159 0.00005 0.00001 -0.08804 -0.08803 2.38355 D7 -2.18272 0.00049 -0.00012 -0.03083 -0.03095 -2.21368 D8 0.98712 0.00052 -0.00011 -0.02516 -0.02527 0.96184 D9 2.02333 -0.00029 -0.00011 -0.03878 -0.03889 1.98443 D10 -1.09002 -0.00025 -0.00010 -0.03311 -0.03321 -1.12323 D11 -0.09238 -0.00016 -0.00011 -0.03692 -0.03703 -0.12941 D12 3.07745 -0.00013 -0.00010 -0.03125 -0.03135 3.04611 D13 -2.99096 -0.00039 -0.00004 -0.03596 -0.03600 -3.02695 D14 -0.87884 0.00005 -0.00004 -0.02826 -0.02830 -0.90715 D15 1.23334 -0.00037 -0.00004 -0.03390 -0.03394 1.19940 D16 0.18207 -0.00001 0.00014 0.04915 0.04928 0.23136 D17 -2.97085 0.00007 0.00013 0.05155 0.05168 -2.91917 D18 -2.99471 0.00019 0.00003 0.04339 0.04343 -2.95128 D19 0.13556 0.00027 0.00003 0.04579 0.04582 0.18138 D20 3.13292 0.00001 -0.00001 -0.00161 -0.00162 3.13130 D21 0.00097 0.00001 -0.00000 0.00107 0.00107 0.00204 D22 0.00276 -0.00007 0.00000 -0.00404 -0.00404 -0.00128 D23 -3.12918 -0.00007 0.00001 -0.00136 -0.00135 -3.13053 D24 -3.13434 -0.00004 0.00000 -0.00112 -0.00112 -3.13546 D25 0.00978 -0.00003 0.00001 0.00013 0.00014 0.00992 D26 -0.00353 0.00003 -0.00000 0.00114 0.00114 -0.00238 D27 3.14059 0.00004 -0.00000 0.00240 0.00240 -3.14019 D28 -0.00027 0.00006 0.00000 0.00416 0.00416 0.00389 D29 -3.13894 0.00003 0.00000 0.00238 0.00239 -3.13655 D30 3.13190 0.00006 -0.00000 0.00154 0.00153 3.13344 D31 -0.00676 0.00003 -0.00000 -0.00024 -0.00024 -0.00700 D32 -0.00151 -0.00001 -0.00000 -0.00133 -0.00134 -0.00285 D33 -3.14110 -0.00004 -0.00000 -0.00277 -0.00277 3.13931 D34 3.13714 0.00002 -0.00000 0.00045 0.00045 3.13758 D35 -0.00245 -0.00001 -0.00000 -0.00098 -0.00099 -0.00344 D36 0.00076 -0.00003 0.00000 -0.00155 -0.00155 -0.00079 D37 -3.14106 -0.00004 0.00000 -0.00191 -0.00191 3.14022 D38 3.14035 0.00000 -0.00000 -0.00011 -0.00011 3.14023 D39 -0.00147 -0.00001 -0.00000 -0.00047 -0.00047 -0.00194 D40 0.00179 0.00002 0.00000 0.00163 0.00163 0.00343 D41 3.14081 0.00001 0.00000 0.00036 0.00036 3.14117 D42 -3.13958 0.00003 0.00000 0.00199 0.00199 -3.13759 D43 -0.00055 0.00002 0.00000 0.00072 0.00072 0.00016 D44 -3.11962 0.00012 0.00000 0.00783 0.00782 -3.11180 D45 0.01059 0.00019 0.00000 0.01174 0.01174 0.02232 D46 -0.00594 0.00009 -0.00001 0.00229 0.00229 -0.00365 D47 3.12426 0.00017 -0.00000 0.00621 0.00621 3.13047 D48 3.11706 -0.00013 -0.00000 -0.00761 -0.00763 3.10943 D49 -0.02246 -0.00007 -0.00000 -0.00448 -0.00449 -0.02695 D50 0.00328 -0.00008 0.00001 -0.00194 -0.00194 0.00134 D51 -3.13624 -0.00002 0.00001 0.00119 0.00120 -3.13503 D52 0.00293 -0.00004 0.00000 -0.00127 -0.00127 0.00166 D53 3.13845 0.00001 0.00000 0.00163 0.00163 3.14008 D54 -3.12732 -0.00012 0.00000 -0.00516 -0.00516 -3.13249 D55 0.00820 -0.00006 0.00000 -0.00226 -0.00226 0.00593 D56 0.00280 -0.00002 0.00000 -0.00014 -0.00013 0.00267 D57 3.14063 0.00004 0.00000 0.00222 0.00222 -3.14033 D58 -3.13269 -0.00007 0.00000 -0.00305 -0.00305 -3.13574 D59 0.00514 -0.00001 -0.00000 -0.00069 -0.00069 0.00445 D60 -0.00545 0.00002 -0.00000 0.00048 0.00048 -0.00497 D61 3.13883 0.00003 -0.00000 0.00082 0.00082 3.13965 D62 3.13990 -0.00003 -0.00000 -0.00188 -0.00187 3.13803 D63 0.00100 -0.00002 -0.00000 -0.00154 -0.00154 -0.00054 D64 0.00239 0.00003 -0.00000 0.00057 0.00056 0.00296 D65 -3.14128 -0.00003 -0.00000 -0.00256 -0.00257 3.13934 D66 3.14130 0.00002 -0.00000 0.00024 0.00023 3.14154 D67 -0.00237 -0.00004 -0.00000 -0.00290 -0.00290 -0.00527 Item Value Threshold Converged? Maximum Force 0.001761 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.330511 0.001800 NO RMS Displacement 0.084691 0.001200 NO Predicted change in Energy=-1.171232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030241 0.081555 -0.053955 2 6 0 -0.044490 0.194897 1.479998 3 6 0 1.234351 0.039220 2.235395 4 6 0 2.495002 0.060292 1.627012 5 6 0 3.648632 -0.078327 2.390928 6 6 0 3.558117 -0.244101 3.769009 7 6 0 2.307593 -0.267804 4.385357 8 6 0 1.157392 -0.125355 3.625035 9 1 0 0.183177 -0.142979 4.095214 10 1 0 2.233434 -0.397972 5.457921 11 1 0 4.457710 -0.354067 4.362379 12 1 0 4.617734 -0.055578 1.908443 13 1 0 2.595191 0.195321 0.559662 14 8 0 -1.097652 0.366848 2.063995 15 6 0 0.151439 -1.367757 -0.480619 16 6 0 1.166279 -1.718446 -1.370812 17 6 0 1.314319 -3.037765 -1.791646 18 6 0 0.445193 -4.018501 -1.325806 19 6 0 -0.574551 -3.674689 -0.440069 20 6 0 -0.719634 -2.358358 -0.018690 21 1 0 -1.516006 -2.098318 0.668313 22 1 0 -1.255456 -4.434240 -0.075479 23 1 0 0.559298 -5.045464 -1.650949 24 1 0 2.106077 -3.295906 -2.484455 25 1 0 1.842668 -0.958462 -1.745242 26 8 0 -1.257707 0.631544 -0.526609 27 1 0 -1.301011 0.469359 -1.476551 28 1 0 0.804708 0.668569 -0.443723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538201 0.000000 3 C 2.615743 1.493417 0.000000 4 C 3.033638 2.547304 1.399934 0.000000 5 C 4.420082 3.813607 2.422140 1.390556 0.000000 6 C 5.253325 4.290812 2.798595 2.410606 1.390964 7 C 5.029415 3.766630 2.422489 2.784105 2.410816 8 C 3.871467 2.479570 1.401466 2.411590 2.780560 9 H 4.160718 2.646762 2.144083 3.387902 3.862402 10 H 5.977872 4.622154 3.402055 3.867078 3.392846 11 H 6.311536 5.373946 3.881853 3.392072 2.148781 12 H 5.047127 4.688565 3.400466 2.144439 1.082806 13 H 2.698585 2.795521 2.164332 1.080512 2.130295 14 O 2.388823 1.216458 2.361135 3.632093 4.778314 15 C 1.521695 2.514815 3.244845 3.460307 4.705186 16 C 2.530963 3.640599 4.012325 3.730464 4.796119 17 C 3.815438 4.795844 5.068658 4.762267 5.630383 18 C 4.319039 5.085769 5.456191 5.436672 6.292940 19 C 3.815066 4.352162 4.921722 5.257857 6.227651 20 C 2.535682 3.036609 3.827184 4.346503 5.485121 21 H 2.735145 2.843066 3.819592 4.654771 5.807001 22 H 4.679105 5.031387 5.617038 6.096329 7.007654 23 H 5.402247 6.134229 6.435322 6.368730 7.110077 24 H 4.677438 5.703292 5.844652 5.321606 6.041660 25 H 2.729446 3.910726 4.148601 3.582666 4.598266 26 O 1.425679 2.385168 3.766944 4.364314 5.752226 27 H 1.946542 3.224183 4.515708 4.920280 6.305261 28 H 1.092540 2.155506 2.785381 2.741357 4.084239 6 7 8 9 10 6 C 0.000000 7 C 1.394366 0.000000 8 C 2.407968 1.386126 0.000000 9 H 3.392175 2.147768 1.081884 0.000000 10 H 2.151949 1.082976 2.142815 2.474983 0.000000 11 H 1.083258 2.151969 3.389408 4.288073 2.479828 12 H 2.149427 3.393655 3.863357 4.945190 4.289629 13 H 3.379383 3.864342 3.400972 4.293296 4.947303 14 O 4.995650 4.169797 2.786456 2.454852 4.816619 15 C 5.561240 5.434761 4.405894 4.737018 6.367216 16 C 5.857673 6.044869 5.243711 5.772870 7.036623 17 C 6.615139 6.842123 6.152007 6.656905 7.769781 18 C 7.063535 7.081923 6.338346 6.669016 7.894617 19 C 6.823797 6.572545 5.667668 5.797923 7.308073 20 C 6.092282 5.738480 4.667575 4.758905 6.523572 21 H 6.228897 5.638006 4.447679 4.295839 6.315839 22 H 7.450358 7.067783 6.171071 6.154613 7.686503 23 H 7.837215 7.894273 7.238866 7.562685 8.656670 24 H 7.108287 7.510282 6.948257 7.545233 8.455506 25 H 5.818938 6.186874 5.477549 6.126161 7.235496 26 O 6.512392 6.135764 4.862278 4.902783 7.004467 27 H 7.185823 6.922962 5.694173 5.798477 7.831441 28 H 5.114816 5.143489 4.160468 4.652619 6.165077 11 12 13 14 15 11 H 0.000000 12 H 2.477197 0.000000 13 H 4.269831 2.443940 0.000000 14 O 6.055109 5.733087 3.991182 0.000000 15 C 6.559434 5.232325 3.081773 3.323273 0.000000 16 C 6.750150 5.042934 3.070998 4.612129 1.394749 17 C 7.413175 5.787629 4.197872 5.681106 2.420745 18 C 7.866626 6.601153 5.092522 5.753469 2.797691 19 C 7.708027 6.750800 5.101343 4.783094 2.418810 20 C 7.072188 6.124062 4.224197 3.450684 1.397654 21 H 7.236976 6.582817 4.708984 2.863563 2.152705 22 H 8.305580 7.589663 6.055058 5.258583 3.398060 23 H 8.565450 7.351132 6.041315 6.770481 3.880921 24 H 7.814329 6.008803 4.657741 6.660935 3.399077 25 H 6.671340 4.676068 2.685161 4.991214 2.151057 26 O 7.585488 6.397064 4.026798 2.609005 2.446429 27 H 8.242209 6.838515 4.404731 3.547862 2.544894 28 H 6.122812 4.538309 2.106318 3.162066 2.138865 16 17 18 19 20 16 C 0.000000 17 C 1.392702 0.000000 18 C 2.410859 1.390766 0.000000 19 C 2.779146 2.408374 1.393777 0.000000 20 C 2.407153 2.782433 2.412768 1.389725 0.000000 21 H 3.390720 3.865838 3.392626 2.144712 1.083421 22 H 3.862411 3.391035 2.151363 1.083270 2.144671 23 H 3.393516 2.149584 1.083232 2.151945 3.394182 24 H 2.147511 1.083283 2.150150 3.392456 3.865700 25 H 1.084102 2.145881 3.390089 3.863200 3.392062 26 O 3.480063 4.656121 5.016124 4.360944 3.080100 27 H 3.299271 4.386246 4.817970 4.333032 3.234090 28 H 2.586129 3.976620 4.782880 4.557000 3.415634 21 22 23 24 25 21 H 0.000000 22 H 2.465287 0.000000 23 H 4.286202 2.479724 0.000000 24 H 4.949106 4.289390 2.479558 0.000000 25 H 4.290129 4.946464 4.284800 2.465658 0.000000 26 O 2.991104 5.085832 6.065811 5.529292 3.691275 27 H 3.352555 5.100035 5.822751 5.177001 3.463176 28 H 3.778624 5.515300 5.845321 4.644912 2.327776 26 27 28 26 O 0.000000 27 H 0.964660 0.000000 28 H 2.064412 2.353820 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677531 1.234399 -0.906462 2 6 0 0.577830 1.426202 -0.038509 3 6 0 1.634977 0.371342 -0.040698 4 6 0 1.688817 -0.662295 -0.983307 5 6 0 2.708340 -1.606748 -0.936138 6 6 0 3.682694 -1.533925 0.053869 7 6 0 3.638157 -0.509340 0.998590 8 6 0 2.624628 0.434959 0.949581 9 1 0 2.582437 1.232935 1.678915 10 1 0 4.394438 -0.450402 1.771508 11 1 0 4.475030 -2.271701 0.090461 12 1 0 2.741018 -2.398472 -1.674090 13 1 0 0.949673 -0.738607 -1.767749 14 8 0 0.678403 2.409475 0.670596 15 6 0 -1.594576 0.185489 -0.294600 16 6 0 -2.033517 -0.897425 -1.056145 17 6 0 -2.901109 -1.840843 -0.511291 18 6 0 -3.338981 -1.707050 0.801948 19 6 0 -2.908706 -0.624708 1.567463 20 6 0 -2.040808 0.314599 1.023597 21 1 0 -1.712334 1.154414 1.624112 22 1 0 -3.248060 -0.514618 2.590300 23 1 0 -4.012866 -2.440334 1.228052 24 1 0 -3.235223 -2.676272 -1.114556 25 1 0 -1.703607 -1.004385 -2.083275 26 8 0 -1.311801 2.506713 -1.013607 27 1 0 -2.152535 2.373926 -1.467593 28 1 0 -0.372085 0.896081 -1.899380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8221399 0.3736810 0.3144954 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.5045918787 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.51D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630953/Gau-25307.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999783 -0.019687 -0.006649 0.001386 Ang= -2.39 deg. 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. Inv3: Mode=1 IEnd= 14074668. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 505 458. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 160. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2130 1433. Error on total polarization charges = 0.01744 SCF Done: E(RB3LYP) = -691.370092992 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001039435 -0.000434032 0.000737629 2 6 -0.000854321 -0.000846827 0.000023824 3 6 0.000757554 0.000193749 -0.000087418 4 6 0.000169100 0.000248039 0.000225694 5 6 -0.000237055 0.000006522 -0.000118833 6 6 -0.000251683 -0.000015511 0.000162026 7 6 0.000374956 -0.000025039 -0.000074525 8 6 -0.000095366 0.000003456 0.000112917 9 1 -0.000166081 0.000056057 -0.000134828 10 1 -0.000014555 -0.000064677 0.000125720 11 1 0.000079875 0.000003764 0.000037343 12 1 0.000104310 0.000056586 -0.000064831 13 1 -0.000158113 0.000054127 -0.000279274 14 8 0.000135038 0.000661407 0.000084052 15 6 0.000159276 0.000150434 -0.000492310 16 6 -0.000098835 -0.000480845 -0.000235425 17 6 0.000047411 0.000199190 0.000063603 18 6 -0.000188960 0.000084214 0.000175330 19 6 0.000194572 -0.000066048 -0.000124914 20 6 -0.000164273 -0.000132442 -0.000043407 21 1 -0.000043913 0.000138754 0.000095981 22 1 -0.000046229 -0.000096735 0.000062262 23 1 -0.000021880 -0.000087363 -0.000049940 24 1 0.000034901 -0.000019922 -0.000084807 25 1 0.000087334 0.000209440 0.000022543 26 8 0.000386938 -0.000429965 0.000500032 27 1 0.000095439 0.000166215 -0.000749664 28 1 0.000753996 0.000467451 0.000111219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039435 RMS 0.000307132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837716 RMS 0.000226330 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 DE= -1.54D-04 DEPred=-1.17D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 7.1352D-01 8.0766D-01 Trust test= 1.32D+00 RLast= 2.69D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00486 0.00604 0.01291 0.01427 Eigenvalues --- 0.01668 0.02030 0.02087 0.02093 0.02112 Eigenvalues --- 0.02116 0.02128 0.02130 0.02133 0.02135 Eigenvalues --- 0.02140 0.02142 0.02148 0.02151 0.02152 Eigenvalues --- 0.02157 0.02172 0.04090 0.06288 0.06701 Eigenvalues --- 0.08258 0.15618 0.15929 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16261 0.18219 0.19954 0.21998 Eigenvalues --- 0.21999 0.22003 0.22022 0.23448 0.23520 Eigenvalues --- 0.24829 0.24896 0.25182 0.27523 0.27956 Eigenvalues --- 0.30049 0.32686 0.33550 0.35022 0.35181 Eigenvalues --- 0.35185 0.35191 0.35201 0.35212 0.35240 Eigenvalues --- 0.35344 0.35440 0.35608 0.41488 0.41747 Eigenvalues --- 0.41878 0.41941 0.43264 0.45321 0.45537 Eigenvalues --- 0.45701 0.46136 0.46270 0.46335 0.46785 Eigenvalues --- 0.49059 0.53301 0.96610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.30574229D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36576 -0.36576 Iteration 1 RMS(Cart)= 0.04526899 RMS(Int)= 0.00050202 Iteration 2 RMS(Cart)= 0.00086804 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90678 0.00003 -0.00152 -0.00179 -0.00330 2.90348 R2 2.87559 0.00026 -0.00061 0.00030 -0.00031 2.87528 R3 2.69414 -0.00044 0.00117 0.00007 0.00123 2.69538 R4 2.06460 0.00079 0.00045 0.00213 0.00258 2.06718 R5 2.82215 0.00039 -0.00052 0.00046 -0.00006 2.82209 R6 2.29877 0.00002 0.00012 -0.00001 0.00010 2.29887 R7 2.64549 -0.00013 0.00028 -0.00015 0.00013 2.64562 R8 2.64839 0.00002 -0.00007 -0.00026 -0.00033 2.64805 R9 2.62777 -0.00014 0.00046 -0.00009 0.00037 2.62814 R10 2.04187 0.00027 0.00063 0.00089 0.00152 2.04339 R11 2.62854 0.00022 0.00041 0.00054 0.00095 2.62949 R12 2.04621 0.00012 0.00022 0.00034 0.00057 2.04677 R13 2.63497 -0.00010 0.00037 -0.00009 0.00028 2.63525 R14 2.04706 0.00009 0.00023 0.00025 0.00048 2.04754 R15 2.61940 0.00023 0.00041 0.00063 0.00104 2.62044 R16 2.04653 0.00013 0.00021 0.00035 0.00056 2.04709 R17 2.04446 0.00009 0.00023 0.00031 0.00054 2.04501 R18 2.63569 0.00011 0.00050 0.00055 0.00106 2.63675 R19 2.64118 0.00016 -0.00012 -0.00008 -0.00019 2.64099 R20 2.63183 -0.00009 0.00040 -0.00001 0.00039 2.63222 R21 2.04866 0.00019 0.00028 0.00053 0.00081 2.04947 R22 2.62817 0.00017 0.00035 0.00042 0.00076 2.62893 R23 2.04711 0.00008 0.00024 0.00026 0.00050 2.04761 R24 2.63386 -0.00013 0.00039 -0.00016 0.00023 2.63408 R25 2.04701 0.00010 0.00021 0.00026 0.00047 2.04748 R26 2.62620 0.00007 0.00046 0.00037 0.00084 2.62704 R27 2.04708 0.00012 0.00017 0.00028 0.00045 2.04754 R28 2.04737 0.00013 0.00037 0.00060 0.00097 2.04834 R29 1.82294 0.00071 0.00013 0.00103 0.00116 1.82411 A1 1.92933 0.00083 0.00158 0.00753 0.00910 1.93843 A2 1.86943 0.00025 0.00166 0.00342 0.00508 1.87450 A3 1.89997 -0.00066 -0.00170 -0.00744 -0.00912 1.89084 A4 1.95763 -0.00067 -0.00041 -0.00292 -0.00337 1.95426 A5 1.89701 0.00014 -0.00176 0.00012 -0.00162 1.89539 A6 1.90967 0.00010 0.00062 -0.00097 -0.00034 1.90934 A7 2.08152 -0.00084 -0.00221 -0.00463 -0.00684 2.07467 A8 2.09115 0.00057 0.00201 0.00395 0.00596 2.09711 A9 2.10979 0.00029 0.00014 0.00081 0.00095 2.11073 A10 2.15284 -0.00027 -0.00071 -0.00147 -0.00218 2.15066 A11 2.05643 0.00009 0.00043 0.00065 0.00108 2.05751 A12 2.07388 0.00018 0.00029 0.00077 0.00106 2.07494 A13 2.10231 -0.00007 -0.00018 -0.00044 -0.00063 2.10168 A14 2.11141 -0.00015 -0.00017 -0.00084 -0.00101 2.11040 A15 2.06940 0.00022 0.00034 0.00126 0.00160 2.07100 A16 2.09690 0.00001 0.00003 0.00006 0.00009 2.09699 A17 2.08934 -0.00002 -0.00003 -0.00014 -0.00017 2.08917 A18 2.09694 0.00001 -0.00000 0.00008 0.00008 2.09703 A19 2.09246 0.00005 -0.00010 0.00013 0.00003 2.09248 A20 2.09526 -0.00004 0.00015 -0.00004 0.00012 2.09537 A21 2.09547 -0.00001 -0.00006 -0.00009 -0.00014 2.09533 A22 2.09438 -0.00007 0.00007 -0.00015 -0.00008 2.09430 A23 2.09582 0.00004 0.00010 0.00020 0.00030 2.09612 A24 2.09299 0.00003 -0.00017 -0.00005 -0.00022 2.09277 A25 2.10644 -0.00011 -0.00011 -0.00039 -0.00050 2.10594 A26 2.07406 -0.00015 0.00050 -0.00019 0.00032 2.07438 A27 2.10268 0.00026 -0.00039 0.00057 0.00018 2.10286 A28 2.10053 0.00039 -0.00176 -0.00023 -0.00200 2.09853 A29 2.10362 -0.00036 0.00166 0.00029 0.00194 2.10556 A30 2.07855 -0.00003 0.00005 -0.00022 -0.00018 2.07836 A31 2.10411 -0.00001 0.00007 0.00012 0.00019 2.10430 A32 2.09226 -0.00011 -0.00033 -0.00084 -0.00118 2.09108 A33 2.08679 0.00012 0.00028 0.00073 0.00101 2.08780 A34 2.09483 -0.00000 -0.00013 -0.00013 -0.00026 2.09458 A35 2.09057 0.00001 0.00003 0.00011 0.00014 2.09071 A36 2.09778 -0.00001 0.00010 0.00002 0.00012 2.09789 A37 2.08993 0.00006 -0.00002 0.00015 0.00013 2.09006 A38 2.09691 -0.00001 0.00001 0.00004 0.00006 2.09697 A39 2.09634 -0.00005 0.00001 -0.00020 -0.00018 2.09616 A40 2.09754 -0.00003 0.00007 -0.00014 -0.00007 2.09747 A41 2.09533 0.00001 0.00012 0.00017 0.00029 2.09562 A42 2.09032 0.00002 -0.00019 -0.00004 -0.00023 2.09009 A43 2.10140 0.00001 -0.00003 0.00023 0.00020 2.10160 A44 2.09159 -0.00013 0.00101 0.00064 0.00165 2.09324 A45 2.09018 0.00012 -0.00099 -0.00086 -0.00185 2.08833 A46 1.87576 0.00003 -0.00153 -0.00143 -0.00296 1.87280 D1 1.28384 0.00057 -0.03661 0.03067 -0.00597 1.27787 D2 -1.81716 0.00003 -0.03446 0.02678 -0.00770 -1.82486 D3 -2.86181 0.00040 -0.03511 0.03383 -0.00126 -2.86307 D4 0.32039 -0.00013 -0.03296 0.02994 -0.00299 0.31739 D5 -0.79864 0.00031 -0.03435 0.03062 -0.00374 -0.80238 D6 2.38355 -0.00022 -0.03220 0.02672 -0.00547 2.37808 D7 -2.21368 0.00014 -0.01132 -0.02965 -0.04098 -2.25465 D8 0.96184 0.00019 -0.00924 -0.02403 -0.03328 0.92857 D9 1.98443 -0.00030 -0.01422 -0.03717 -0.05139 1.93304 D10 -1.12323 -0.00025 -0.01215 -0.03155 -0.04370 -1.16693 D11 -0.12941 -0.00010 -0.01354 -0.03417 -0.04772 -0.17713 D12 3.04611 -0.00004 -0.01147 -0.02855 -0.04002 3.00609 D13 -3.02695 -0.00064 -0.01317 -0.03138 -0.04454 -3.07149 D14 -0.90715 0.00014 -0.01035 -0.02155 -0.03190 -0.93905 D15 1.19940 -0.00005 -0.01241 -0.02395 -0.03637 1.16303 D16 0.23136 -0.00001 0.01803 0.04554 0.06356 0.29492 D17 -2.91917 -0.00010 0.01890 0.04018 0.05908 -2.86009 D18 -2.95128 0.00054 0.01588 0.04954 0.06543 -2.88586 D19 0.18138 0.00045 0.01676 0.04418 0.06095 0.24232 D20 3.13130 -0.00006 -0.00059 -0.00560 -0.00619 3.12511 D21 0.00204 -0.00004 0.00039 -0.00292 -0.00253 -0.00049 D22 -0.00128 0.00004 -0.00148 -0.00019 -0.00167 -0.00294 D23 -3.13053 0.00006 -0.00049 0.00249 0.00199 -3.12854 D24 -3.13546 0.00002 -0.00041 0.00247 0.00207 -3.13339 D25 0.00992 0.00004 0.00005 0.00363 0.00368 0.01360 D26 -0.00238 -0.00008 0.00042 -0.00265 -0.00223 -0.00461 D27 -3.14019 -0.00005 0.00088 -0.00149 -0.00062 -3.14081 D28 0.00389 0.00001 0.00152 0.00253 0.00405 0.00794 D29 -3.13655 0.00002 0.00087 0.00234 0.00321 -3.13334 D30 3.13344 -0.00001 0.00056 -0.00011 0.00045 3.13389 D31 -0.00700 0.00000 -0.00009 -0.00029 -0.00038 -0.00738 D32 -0.00285 -0.00003 -0.00049 -0.00204 -0.00254 -0.00539 D33 3.13931 -0.00001 -0.00101 -0.00151 -0.00253 3.13678 D34 3.13758 -0.00004 0.00016 -0.00186 -0.00169 3.13589 D35 -0.00344 -0.00002 -0.00036 -0.00133 -0.00169 -0.00513 D36 -0.00079 -0.00001 -0.00057 -0.00078 -0.00135 -0.00214 D37 3.14022 0.00000 -0.00070 -0.00029 -0.00099 3.13923 D38 3.14023 -0.00003 -0.00004 -0.00131 -0.00135 3.13888 D39 -0.00194 -0.00002 -0.00017 -0.00082 -0.00099 -0.00294 D40 0.00343 0.00006 0.00060 0.00314 0.00374 0.00717 D41 3.14117 0.00003 0.00013 0.00197 0.00210 -3.13991 D42 -3.13759 0.00005 0.00073 0.00266 0.00338 -3.13420 D43 0.00016 0.00002 0.00026 0.00148 0.00175 0.00191 D44 -3.11180 0.00006 0.00286 0.00505 0.00789 -3.10391 D45 0.02232 0.00005 0.00429 0.00611 0.01039 0.03271 D46 -0.00365 -0.00001 0.00084 -0.00048 0.00036 -0.00330 D47 3.13047 -0.00001 0.00227 0.00058 0.00285 3.13333 D48 3.10943 -0.00002 -0.00279 -0.00380 -0.00661 3.10283 D49 -0.02695 -0.00005 -0.00164 -0.00407 -0.00572 -0.03267 D50 0.00134 0.00003 -0.00071 0.00175 0.00104 0.00238 D51 -3.13503 0.00000 0.00044 0.00148 0.00193 -3.13311 D52 0.00166 -0.00001 -0.00046 -0.00043 -0.00089 0.00077 D53 3.14008 -0.00003 0.00060 -0.00041 0.00018 3.14026 D54 -3.13249 -0.00000 -0.00189 -0.00148 -0.00338 -3.13587 D55 0.00593 -0.00002 -0.00083 -0.00147 -0.00230 0.00363 D56 0.00267 -0.00000 -0.00005 0.00008 0.00004 0.00270 D57 -3.14033 -0.00001 0.00081 0.00008 0.00089 -3.13944 D58 -3.13574 0.00002 -0.00112 0.00007 -0.00105 -3.13679 D59 0.00445 0.00001 -0.00025 0.00006 -0.00019 0.00426 D60 -0.00497 0.00003 0.00018 0.00118 0.00136 -0.00361 D61 3.13965 0.00001 0.00030 0.00049 0.00079 3.14044 D62 3.13803 0.00004 -0.00069 0.00119 0.00050 3.13853 D63 -0.00054 0.00002 -0.00056 0.00050 -0.00006 -0.00060 D64 0.00296 -0.00004 0.00021 -0.00211 -0.00190 0.00105 D65 3.13934 -0.00001 -0.00094 -0.00183 -0.00278 3.13656 D66 3.14154 -0.00003 0.00009 -0.00143 -0.00134 3.14020 D67 -0.00527 0.00000 -0.00106 -0.00115 -0.00221 -0.00748 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.186641 0.001800 NO RMS Displacement 0.045397 0.001200 NO Predicted change in Energy=-6.735041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012957 0.077761 -0.059988 2 6 0 -0.040483 0.215067 1.470070 3 6 0 1.233392 0.050275 2.231834 4 6 0 2.498102 0.116851 1.635101 5 6 0 3.647985 -0.025714 2.404276 6 6 0 3.549269 -0.245554 3.774714 7 6 0 2.294265 -0.316545 4.378537 8 6 0 1.147467 -0.165588 3.613728 9 1 0 0.169600 -0.217689 4.074331 10 1 0 2.213439 -0.489751 5.444815 11 1 0 4.446026 -0.360862 4.371814 12 1 0 4.620677 0.035446 1.931787 13 1 0 2.602915 0.294088 0.573572 14 8 0 -1.092899 0.413841 2.046966 15 6 0 0.158914 -1.375783 -0.475595 16 6 0 1.147931 -1.732001 -1.393113 17 6 0 1.282368 -3.053491 -1.812382 18 6 0 0.425912 -4.031299 -1.316678 19 6 0 -0.567205 -3.682340 -0.402951 20 6 0 -0.699542 -2.363248 0.015440 21 1 0 -1.477784 -2.100493 0.722698 22 1 0 -1.237752 -4.439550 -0.014370 23 1 0 0.529776 -5.060256 -1.639770 24 1 0 2.054053 -3.315876 -2.526340 25 1 0 1.815589 -0.973866 -1.787670 26 8 0 -1.226480 0.635907 -0.560247 27 1 0 -1.236843 0.491677 -1.514631 28 1 0 0.835833 0.652509 -0.441890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536453 0.000000 3 C 2.608944 1.493385 0.000000 4 C 3.029896 2.545838 1.400004 0.000000 5 C 4.414272 3.812547 2.421935 1.390750 0.000000 6 C 5.243942 4.290673 2.798442 2.411273 1.391466 7 C 5.017894 3.767339 2.422467 2.784929 2.411400 8 C 3.860310 2.480201 1.401290 2.412251 2.781175 9 H 4.148881 2.648319 2.144354 3.388758 3.863302 10 H 5.965046 4.623368 3.402259 3.868194 3.393837 11 H 6.302046 5.374065 3.881954 3.392966 2.149512 12 H 5.043761 4.687416 3.400581 2.144756 1.083105 13 H 2.700181 2.792401 2.164456 1.081314 2.132116 14 O 2.391335 1.216511 2.361776 3.626723 4.774606 15 C 1.521531 2.521145 3.243195 3.486372 4.721224 16 C 2.529845 3.660767 4.040303 3.796220 4.856114 17 C 3.814903 4.817457 5.098181 4.838824 5.704716 18 C 4.319288 5.100501 5.468382 5.496737 6.346019 19 C 3.816172 4.356078 4.910871 5.289953 6.246539 20 C 2.536851 3.032822 3.804435 4.358798 5.483757 21 H 2.739180 2.825989 3.775417 4.642926 5.779785 22 H 4.680630 5.030156 5.595580 6.118672 7.014429 23 H 5.402729 6.150230 6.449955 6.434401 7.171063 24 H 4.676771 5.729391 5.885973 5.412798 6.138139 25 H 2.726606 3.933374 4.188583 3.656617 4.672160 26 O 1.426333 2.388699 3.766916 4.354478 5.743391 27 H 1.945561 3.227418 4.509201 4.900114 6.283874 28 H 1.093905 2.148226 2.769393 2.713661 4.058183 6 7 8 9 10 6 C 0.000000 7 C 1.394516 0.000000 8 C 2.408519 1.386675 0.000000 9 H 3.393038 2.148608 1.082170 0.000000 10 H 2.152512 1.083273 2.143422 2.475787 0.000000 11 H 1.083512 2.152228 3.390180 4.289150 2.480401 12 H 2.150177 3.394507 3.864264 4.946379 4.290920 13 H 3.381436 3.865992 3.401791 4.293978 4.949253 14 O 4.996963 4.176430 2.794588 2.470414 4.826358 15 C 5.553112 5.407801 4.377714 4.695011 6.329090 16 C 5.889175 6.052234 5.246152 5.757014 7.031056 17 C 6.651240 6.844143 6.148241 6.628229 7.752843 18 C 7.071739 7.051640 6.306605 6.608502 7.839363 19 C 6.797774 6.509932 5.607259 5.709005 7.219485 20 C 6.055507 5.673490 4.603133 4.672625 6.439997 21 H 6.166592 5.547611 4.358194 4.182376 6.206288 22 H 7.406911 6.983692 6.092546 6.043362 7.570623 23 H 7.849543 7.863602 7.206842 7.498742 8.597417 24 H 7.166996 7.532000 6.960363 7.531187 8.458824 25 H 5.871644 6.219592 5.502255 6.135482 7.259580 26 O 6.509734 6.139577 4.868274 4.914976 7.011485 27 H 7.171300 6.917469 5.693593 5.806701 7.829530 28 H 5.094017 5.128607 4.149029 4.647297 6.152711 11 12 13 14 15 11 H 0.000000 12 H 2.478164 0.000000 13 H 4.272313 2.446019 0.000000 14 O 6.056796 5.727251 3.980486 0.000000 15 C 6.550326 5.262546 3.140439 3.336631 0.000000 16 C 6.781728 5.122381 3.176454 4.632504 1.395308 17 C 7.450052 5.891065 4.317743 5.706036 2.421539 18 C 7.873523 6.684834 5.198207 5.777556 2.798298 19 C 7.678742 6.796106 5.178342 4.801785 2.419242 20 C 7.033094 6.142545 4.275414 3.463242 1.397551 21 H 7.171743 6.573840 4.733747 2.867698 2.154041 22 H 8.257097 7.624586 6.124028 5.274987 3.398540 23 H 8.576740 7.446991 6.153518 6.796384 3.881776 24 H 7.876432 6.139529 4.789838 6.687991 3.400157 25 H 6.725639 4.766718 2.793395 5.008939 2.151197 26 O 7.582618 6.384359 4.008322 2.620061 2.444050 27 H 8.226303 6.811497 4.375314 3.565354 2.552477 28 H 6.101817 4.510007 2.069350 3.157748 2.138533 16 17 18 19 20 16 C 0.000000 17 C 1.392910 0.000000 18 C 2.411209 1.391168 0.000000 19 C 2.779556 2.408914 1.393897 0.000000 20 C 2.407416 2.783045 2.413210 1.390168 0.000000 21 H 3.392171 3.866947 3.392805 2.144407 1.083935 22 H 3.863061 3.391904 2.151849 1.083511 2.145132 23 H 3.394148 2.150185 1.083480 2.152148 3.394819 24 H 2.148004 1.083549 2.150803 3.393238 3.866579 25 H 1.084532 2.147038 3.391302 3.864063 3.392266 26 O 3.455211 4.633985 5.008533 4.371115 3.099034 27 H 3.262922 4.359277 4.822992 4.371117 3.283352 28 H 2.586140 3.976441 4.782400 4.556418 3.414867 21 22 23 24 25 21 H 0.000000 22 H 2.464158 0.000000 23 H 4.286228 2.480193 0.000000 24 H 4.950483 4.290526 2.480380 0.000000 25 H 4.291566 4.947570 4.286463 2.467288 0.000000 26 O 3.032654 5.104741 6.057729 5.499455 3.654055 27 H 3.432643 5.154394 5.827569 5.133324 3.397015 28 H 3.779962 5.514671 5.845021 4.645113 2.327261 26 27 28 26 O 0.000000 27 H 0.965276 0.000000 28 H 2.065772 2.339364 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672396 1.239373 -0.884843 2 6 0 0.584778 1.432685 -0.022966 3 6 0 1.637954 0.373988 -0.036329 4 6 0 1.721746 -0.612189 -1.026504 5 6 0 2.739516 -1.559384 -0.992572 6 6 0 3.678871 -1.539392 0.033776 7 6 0 3.602680 -0.563156 1.026667 8 6 0 2.593448 0.387038 0.988598 9 1 0 2.527755 1.149114 1.754116 10 1 0 4.330903 -0.545775 1.828459 11 1 0 4.468549 -2.280780 0.061201 12 1 0 2.797819 -2.312489 -1.768814 13 1 0 1.009037 -0.645654 -1.839010 14 8 0 0.694027 2.414569 0.686871 15 6 0 -1.590197 0.184767 -0.284422 16 6 0 -2.065849 -0.863756 -1.072610 17 6 0 -2.941957 -1.807772 -0.542077 18 6 0 -3.350899 -1.709664 0.784004 19 6 0 -2.883235 -0.662612 1.576419 20 6 0 -2.008042 0.278228 1.045924 21 1 0 -1.653348 1.091640 1.668393 22 1 0 -3.199234 -0.580627 2.609579 23 1 0 -4.030750 -2.443877 1.199530 24 1 0 -3.304480 -2.616188 -1.165872 25 1 0 -1.755338 -0.943241 -2.108696 26 8 0 -1.315454 2.508018 -0.991812 27 1 0 -2.137686 2.372950 -1.479097 28 1 0 -0.360321 0.905312 -1.878644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8198419 0.3720172 0.3152461 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.9047910739 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.54D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630953/Gau-25307.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009441 0.000061 0.000984 Ang= -1.09 deg. 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. Inv3: Mode=1 IEnd= 14309568. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 170. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1435 256. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2182. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2150 1442. Error on total polarization charges = 0.01752 SCF Done: E(RB3LYP) = -691.370140438 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000361607 0.000596266 -0.000137249 2 6 -0.000756080 -0.001169711 0.000064195 3 6 0.000683119 0.000258272 -0.000033548 4 6 0.000322461 0.000095708 0.000128482 5 6 -0.000189066 -0.000115846 -0.000023739 6 6 -0.000308605 0.000035945 -0.000043548 7 6 0.000176362 0.000004052 -0.000154079 8 6 0.000060471 -0.000020284 0.000284465 9 1 -0.000009646 0.000055767 -0.000168123 10 1 0.000028746 -0.000018512 -0.000073849 11 1 -0.000059948 0.000040168 -0.000078625 12 1 -0.000067135 0.000032731 0.000052045 13 1 0.000064332 -0.000107462 0.000196059 14 8 0.000084799 0.000410904 -0.000252769 15 6 0.000388829 0.000029132 -0.000310089 16 6 0.000071470 -0.000338085 0.000114765 17 6 -0.000052745 0.000192932 0.000155832 18 6 -0.000104977 0.000154507 0.000175418 19 6 0.000203547 0.000128786 -0.000144184 20 6 -0.000402102 -0.000416371 0.000043261 21 1 0.000241168 0.000175678 -0.000064191 22 1 0.000060806 0.000012837 -0.000029024 23 1 -0.000027458 0.000078502 -0.000013904 24 1 -0.000101042 0.000017427 0.000046769 25 1 -0.000104938 -0.000000647 0.000100055 26 8 0.000534545 -0.000370560 0.000456219 27 1 -0.000187043 0.000193417 -0.000148166 28 1 -0.000188265 0.000044445 -0.000142478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169711 RMS 0.000258233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607795 RMS 0.000162112 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.74D-05 DEPred=-6.74D-05 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.2000D+00 5.3691D-01 Trust test= 7.04D-01 RLast= 1.79D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00532 0.00666 0.01255 0.01441 Eigenvalues --- 0.01671 0.02022 0.02085 0.02095 0.02112 Eigenvalues --- 0.02115 0.02121 0.02130 0.02133 0.02136 Eigenvalues --- 0.02139 0.02142 0.02147 0.02151 0.02152 Eigenvalues --- 0.02158 0.02172 0.03637 0.06289 0.06765 Eigenvalues --- 0.08304 0.15592 0.15957 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16062 0.16690 0.18721 0.20114 0.21994 Eigenvalues --- 0.21999 0.22004 0.22038 0.23425 0.23507 Eigenvalues --- 0.24483 0.24941 0.25198 0.27557 0.28805 Eigenvalues --- 0.30057 0.32753 0.33753 0.35039 0.35181 Eigenvalues --- 0.35185 0.35191 0.35201 0.35212 0.35245 Eigenvalues --- 0.35380 0.35637 0.35720 0.41586 0.41738 Eigenvalues --- 0.41887 0.41945 0.43462 0.45410 0.45565 Eigenvalues --- 0.45702 0.46128 0.46270 0.46305 0.46794 Eigenvalues --- 0.51298 0.53182 0.96795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.43538470D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70730 0.35184 -0.05914 Iteration 1 RMS(Cart)= 0.01453804 RMS(Int)= 0.00004973 Iteration 2 RMS(Cart)= 0.00008887 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90348 -0.00015 0.00072 -0.00045 0.00027 2.90374 R2 2.87528 -0.00003 -0.00001 0.00024 0.00023 2.87551 R3 2.69538 -0.00047 -0.00017 -0.00122 -0.00139 2.69399 R4 2.06718 -0.00007 -0.00068 0.00074 0.00006 2.06724 R5 2.82209 0.00061 -0.00007 0.00176 0.00169 2.82378 R6 2.29887 -0.00013 -0.00001 -0.00008 -0.00010 2.29878 R7 2.64562 0.00003 0.00001 0.00012 0.00013 2.64576 R8 2.64805 -0.00002 0.00009 0.00009 0.00018 2.64823 R9 2.62814 -0.00034 -0.00003 -0.00043 -0.00047 2.62767 R10 2.04339 -0.00020 -0.00034 -0.00003 -0.00037 2.04302 R11 2.62949 -0.00022 -0.00021 -0.00005 -0.00026 2.62923 R12 2.04677 -0.00008 -0.00013 0.00007 -0.00006 2.04672 R13 2.63525 -0.00035 -0.00002 -0.00048 -0.00050 2.63475 R14 2.04754 -0.00010 -0.00010 0.00000 -0.00010 2.04744 R15 2.62044 -0.00018 -0.00024 0.00006 -0.00018 2.62025 R16 2.04709 -0.00007 -0.00013 0.00009 -0.00004 2.04705 R17 2.04501 -0.00007 -0.00012 0.00007 -0.00005 2.04496 R18 2.63675 -0.00032 -0.00023 -0.00022 -0.00045 2.63630 R19 2.64099 0.00005 0.00004 0.00033 0.00036 2.64135 R20 2.63222 -0.00035 -0.00005 -0.00044 -0.00049 2.63173 R21 2.04947 -0.00010 -0.00019 0.00009 -0.00010 2.04937 R22 2.62893 -0.00013 -0.00017 0.00006 -0.00011 2.62882 R23 2.04761 -0.00011 -0.00011 -0.00002 -0.00012 2.04749 R24 2.63408 -0.00031 -0.00000 -0.00042 -0.00042 2.63366 R25 2.04748 -0.00007 -0.00010 0.00006 -0.00005 2.04743 R26 2.62704 -0.00026 -0.00017 -0.00017 -0.00034 2.62669 R27 2.04754 -0.00006 -0.00011 0.00011 0.00000 2.04754 R28 2.04834 -0.00017 -0.00022 -0.00008 -0.00031 2.04803 R29 1.82411 0.00012 -0.00032 0.00073 0.00041 1.82451 A1 1.93843 -0.00022 -0.00241 0.00092 -0.00149 1.93694 A2 1.87450 -0.00026 -0.00122 -0.00085 -0.00206 1.87244 A3 1.89084 0.00020 0.00240 -0.00113 0.00127 1.89211 A4 1.95426 0.00031 0.00092 -0.00011 0.00081 1.95507 A5 1.89539 0.00003 0.00019 0.00111 0.00130 1.89668 A6 1.90934 -0.00005 0.00020 -0.00001 0.00019 1.90953 A7 2.07467 0.00036 0.00165 0.00010 0.00173 2.07641 A8 2.09711 -0.00039 -0.00142 -0.00008 -0.00151 2.09560 A9 2.11073 0.00004 -0.00026 0.00038 0.00010 2.11084 A10 2.15066 0.00054 0.00052 0.00144 0.00197 2.15263 A11 2.05751 -0.00047 -0.00025 -0.00159 -0.00184 2.05568 A12 2.07494 -0.00006 -0.00026 0.00013 -0.00013 2.07481 A13 2.10168 -0.00005 0.00015 -0.00026 -0.00010 2.10158 A14 2.11040 0.00011 0.00027 0.00015 0.00042 2.11082 A15 2.07100 -0.00007 -0.00041 0.00011 -0.00030 2.07070 A16 2.09699 0.00004 -0.00002 0.00009 0.00007 2.09706 A17 2.08917 -0.00001 0.00005 -0.00002 0.00003 2.08920 A18 2.09703 -0.00003 -0.00002 -0.00007 -0.00010 2.09693 A19 2.09248 0.00011 -0.00002 0.00031 0.00028 2.09277 A20 2.09537 -0.00009 -0.00001 -0.00033 -0.00034 2.09504 A21 2.09533 -0.00002 0.00003 0.00002 0.00005 2.09538 A22 2.09430 -0.00004 0.00003 -0.00024 -0.00021 2.09409 A23 2.09612 -0.00000 -0.00007 0.00005 -0.00002 2.09610 A24 2.09277 0.00004 0.00004 0.00020 0.00023 2.09300 A25 2.10594 0.00000 0.00013 -0.00004 0.00009 2.10603 A26 2.07438 -0.00017 -0.00001 -0.00124 -0.00125 2.07313 A27 2.10286 0.00017 -0.00012 0.00127 0.00116 2.10401 A28 2.09853 0.00026 0.00030 0.00142 0.00172 2.10025 A29 2.10556 -0.00032 -0.00030 -0.00157 -0.00187 2.10369 A30 2.07836 0.00006 0.00006 0.00019 0.00025 2.07861 A31 2.10430 -0.00005 -0.00004 -0.00017 -0.00021 2.10409 A32 2.09108 -0.00008 0.00029 -0.00065 -0.00036 2.09072 A33 2.08780 0.00013 -0.00025 0.00082 0.00057 2.08837 A34 2.09458 0.00003 0.00005 0.00001 0.00006 2.09464 A35 2.09071 0.00000 -0.00004 0.00012 0.00008 2.09079 A36 2.09789 -0.00003 -0.00002 -0.00012 -0.00014 2.09775 A37 2.09006 0.00007 -0.00004 0.00027 0.00023 2.09029 A38 2.09697 -0.00004 -0.00001 -0.00012 -0.00014 2.09683 A39 2.09616 -0.00003 0.00006 -0.00015 -0.00009 2.09606 A40 2.09747 -0.00004 0.00003 -0.00017 -0.00014 2.09733 A41 2.09562 -0.00001 -0.00007 -0.00006 -0.00012 2.09550 A42 2.09009 0.00006 0.00004 0.00022 0.00026 2.09035 A43 2.10160 -0.00006 -0.00006 -0.00012 -0.00019 2.10141 A44 2.09324 -0.00022 -0.00032 -0.00133 -0.00164 2.09160 A45 2.08833 0.00028 0.00038 0.00146 0.00184 2.09017 A46 1.87280 0.00048 0.00062 0.00153 0.00215 1.87496 D1 1.27787 0.00010 -0.00417 0.00691 0.00273 1.28060 D2 -1.82486 -0.00023 -0.00332 -0.00487 -0.00818 -1.83304 D3 -2.86307 0.00018 -0.00531 0.00678 0.00146 -2.86160 D4 0.31739 -0.00016 -0.00445 -0.00500 -0.00945 0.30794 D5 -0.80238 0.00008 -0.00446 0.00571 0.00124 -0.80114 D6 2.37808 -0.00026 -0.00360 -0.00607 -0.00967 2.36841 D7 -2.25465 -0.00004 0.01016 0.00707 0.01723 -2.23742 D8 0.92857 -0.00008 0.00825 0.00606 0.01430 0.94287 D9 1.93304 0.00024 0.01274 0.00759 0.02034 1.95338 D10 -1.16693 0.00019 0.01083 0.00658 0.01741 -1.14952 D11 -0.17713 0.00009 0.01178 0.00693 0.01871 -0.15843 D12 3.00609 0.00005 0.00986 0.00592 0.01578 3.02186 D13 -3.07149 0.00004 0.01091 -0.00829 0.00262 -3.06888 D14 -0.93905 -0.00021 0.00766 -0.00779 -0.00012 -0.93917 D15 1.16303 -0.00002 0.00864 -0.00648 0.00216 1.16519 D16 0.29492 -0.00021 -0.01569 -0.00191 -0.01760 0.27731 D17 -2.86009 -0.00021 -0.01424 -0.00357 -0.01781 -2.87790 D18 -2.88586 0.00012 -0.01658 0.00995 -0.00662 -2.89248 D19 0.24232 0.00011 -0.01513 0.00829 -0.00683 0.23549 D20 3.12511 0.00000 0.00172 -0.00169 0.00002 3.12513 D21 -0.00049 -0.00003 0.00080 -0.00244 -0.00164 -0.00212 D22 -0.00294 0.00001 0.00025 -0.00001 0.00024 -0.00270 D23 -3.12854 -0.00003 -0.00066 -0.00075 -0.00141 -3.12995 D24 -3.13339 -0.00001 -0.00067 0.00101 0.00033 -3.13306 D25 0.01360 -0.00001 -0.00107 0.00070 -0.00037 0.01322 D26 -0.00461 -0.00001 0.00072 -0.00057 0.00015 -0.00446 D27 -3.14081 -0.00001 0.00032 -0.00088 -0.00056 -3.14137 D28 0.00794 -0.00002 -0.00094 0.00016 -0.00078 0.00716 D29 -3.13334 0.00001 -0.00080 0.00102 0.00022 -3.13312 D30 3.13389 0.00002 -0.00004 0.00089 0.00085 3.13474 D31 -0.00738 0.00005 0.00010 0.00174 0.00184 -0.00554 D32 -0.00539 0.00002 0.00066 0.00025 0.00091 -0.00447 D33 3.13678 0.00002 0.00058 0.00036 0.00094 3.13772 D34 3.13589 -0.00000 0.00052 -0.00061 -0.00009 3.13580 D35 -0.00513 -0.00001 0.00044 -0.00050 -0.00006 -0.00519 D36 -0.00214 -0.00002 0.00030 -0.00082 -0.00052 -0.00265 D37 3.13923 -0.00002 0.00018 -0.00050 -0.00032 3.13890 D38 3.13888 -0.00002 0.00039 -0.00093 -0.00054 3.13834 D39 -0.00294 -0.00001 0.00026 -0.00061 -0.00035 -0.00329 D40 0.00717 0.00001 -0.00100 0.00098 -0.00002 0.00715 D41 -3.13991 0.00002 -0.00059 0.00129 0.00070 -3.13921 D42 -3.13420 0.00001 -0.00087 0.00066 -0.00021 -3.13441 D43 0.00191 0.00001 -0.00047 0.00097 0.00051 0.00241 D44 -3.10391 -0.00001 -0.00185 0.00016 -0.00169 -3.10560 D45 0.03271 -0.00002 -0.00235 -0.00011 -0.00245 0.03026 D46 -0.00330 0.00003 0.00003 0.00111 0.00114 -0.00215 D47 3.13333 0.00002 -0.00047 0.00085 0.00038 3.13371 D48 3.10283 0.00003 0.00148 0.00050 0.00198 3.10481 D49 -0.03267 -0.00001 0.00141 -0.00079 0.00062 -0.03204 D50 0.00238 -0.00002 -0.00042 -0.00053 -0.00095 0.00143 D51 -3.13311 -0.00006 -0.00049 -0.00182 -0.00231 -3.13542 D52 0.00077 -0.00001 0.00019 -0.00060 -0.00042 0.00035 D53 3.14026 -0.00003 0.00004 -0.00132 -0.00127 3.13899 D54 -3.13587 0.00000 0.00068 -0.00034 0.00035 -3.13552 D55 0.00363 -0.00002 0.00054 -0.00105 -0.00051 0.00312 D56 0.00270 -0.00001 -0.00002 -0.00050 -0.00051 0.00219 D57 -3.13944 -0.00002 -0.00013 -0.00071 -0.00084 -3.14028 D58 -3.13679 0.00001 0.00013 0.00022 0.00035 -3.13644 D59 0.00426 -0.00000 0.00001 0.00000 0.00002 0.00428 D60 -0.00361 0.00002 -0.00037 0.00107 0.00071 -0.00290 D61 3.14044 0.00002 -0.00018 0.00102 0.00083 3.14127 D62 3.13853 0.00002 -0.00026 0.00129 0.00103 3.13956 D63 -0.00060 0.00003 -0.00007 0.00123 0.00116 0.00056 D64 0.00105 0.00000 0.00059 -0.00056 0.00003 0.00109 D65 3.13656 0.00003 0.00066 0.00072 0.00138 3.13794 D66 3.14020 -0.00000 0.00041 -0.00050 -0.00010 3.14010 D67 -0.00748 0.00003 0.00048 0.00077 0.00125 -0.00623 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.053981 0.001800 NO RMS Displacement 0.014534 0.001200 NO Predicted change in Energy=-1.720825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019285 0.075708 -0.056630 2 6 0 -0.041702 0.205639 1.474297 3 6 0 1.235587 0.045232 2.233034 4 6 0 2.499267 0.101483 1.632906 5 6 0 3.650076 -0.036498 2.401084 6 6 0 3.553622 -0.240491 3.773992 7 6 0 2.300098 -0.301307 4.381376 8 6 0 1.152162 -0.155373 3.617473 9 1 0 0.174654 -0.198806 4.079672 10 1 0 2.221345 -0.462497 5.449672 11 1 0 4.451465 -0.351352 4.370208 12 1 0 4.621969 0.016755 1.926068 13 1 0 2.602730 0.265522 0.569326 14 8 0 -1.092305 0.406671 2.053604 15 6 0 0.155915 -1.376005 -0.477656 16 6 0 1.155412 -1.731119 -1.383814 17 6 0 1.292592 -3.051428 -1.805055 18 6 0 0.428743 -4.029161 -1.322359 19 6 0 -0.574161 -3.681589 -0.419194 20 6 0 -0.709553 -2.363623 0.001159 21 1 0 -1.493937 -2.100121 0.701064 22 1 0 -1.249848 -4.439178 -0.040371 23 1 0 0.534396 -5.057177 -1.647775 24 1 0 2.071696 -3.313077 -2.511083 25 1 0 1.828454 -0.972586 -1.768182 26 8 0 -1.237401 0.631012 -0.546690 27 1 0 -1.255426 0.490919 -1.501793 28 1 0 0.825001 0.655964 -0.440275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536595 0.000000 3 C 2.611167 1.494281 0.000000 4 C 3.032870 2.548044 1.400074 0.000000 5 C 4.417823 3.814025 2.421710 1.390503 0.000000 6 C 5.247791 4.291151 2.798121 2.410987 1.391327 7 C 5.021710 3.767243 2.422529 2.784959 2.411248 8 C 3.863253 2.479686 1.401384 2.412297 2.780883 9 H 4.149936 2.645442 2.143644 3.388313 3.862973 10 H 5.969041 4.622920 3.402392 3.868206 3.393617 11 H 6.306099 5.374484 3.881580 3.392485 2.149140 12 H 5.047357 4.689307 3.400386 2.144525 1.083076 13 H 2.702372 2.795636 2.164609 1.081117 2.131546 14 O 2.390397 1.216461 2.362607 3.628983 4.775701 15 C 1.521654 2.520074 3.245527 3.482635 4.721291 16 C 2.530999 3.654164 4.030315 3.776901 4.839478 17 C 3.815364 4.810715 5.089078 4.818350 5.686752 18 C 4.318883 5.096678 5.467402 5.484786 6.338956 19 C 3.815314 4.356531 4.919217 5.288546 6.251787 20 C 2.535774 3.035996 3.816729 4.363013 5.493771 21 H 2.735495 2.832561 3.794703 4.654146 5.797368 22 H 4.679609 5.032708 5.608537 6.121546 7.025208 23 H 5.402298 6.146255 6.448792 6.421477 7.162956 24 H 4.677650 5.721107 5.872304 5.386528 6.112007 25 H 2.728090 3.924203 4.170992 3.629189 4.645142 26 O 1.425597 2.386426 3.766387 4.358180 5.746510 27 H 1.946519 3.226705 4.511397 4.906701 6.290832 28 H 1.093937 2.149315 2.772752 2.721892 4.066187 6 7 8 9 10 6 C 0.000000 7 C 1.394252 0.000000 8 C 2.408061 1.386579 0.000000 9 H 3.393023 2.149196 1.082144 0.000000 10 H 2.152244 1.083255 2.143462 2.476969 0.000000 11 H 1.083460 2.151978 3.389752 4.289381 2.480127 12 H 2.149969 3.394229 3.863942 4.946018 4.290509 13 H 3.380847 3.865825 3.401838 4.293447 4.949065 14 O 4.996317 4.174703 2.792706 2.465104 4.823795 15 C 5.559705 5.418735 4.387771 4.706952 6.343005 16 C 5.880166 6.049139 5.243650 5.758433 7.031511 17 C 6.643749 6.844718 6.149039 6.634551 7.758622 18 C 7.077548 7.066219 6.319138 6.627075 7.860974 19 C 6.816345 6.537059 5.631081 5.738493 7.254033 20 C 6.075905 5.700653 4.628183 4.701333 6.472305 21 H 6.195076 5.583469 4.391962 4.220686 6.247752 22 H 7.433146 7.019681 6.123762 6.081506 7.616018 23 H 7.855683 7.879509 7.220260 7.519098 8.621522 24 H 7.151158 7.525218 6.955274 7.532297 8.457057 25 H 5.850458 6.204041 5.489125 6.126271 7.246515 26 O 6.510124 6.137504 4.865046 4.907721 7.008213 27 H 7.176058 6.919613 5.693949 5.802896 7.830696 28 H 5.099907 5.132309 4.150979 4.645806 6.155665 11 12 13 14 15 11 H 0.000000 12 H 2.477578 0.000000 13 H 4.271423 2.445396 0.000000 14 O 6.055958 5.728982 3.984506 0.000000 15 C 6.557702 5.259593 3.126930 3.338153 0.000000 16 C 6.773218 5.101706 3.145801 4.630143 1.395071 17 C 7.443303 5.866838 4.284426 5.703985 2.420964 18 C 7.881236 6.671196 5.171943 5.778176 2.797712 19 C 7.699725 6.795424 5.162315 4.805942 2.419121 20 C 7.055064 6.147895 4.266900 3.468943 1.397744 21 H 7.201987 6.586814 4.732473 2.876574 2.153076 22 H 8.286645 7.628923 6.111324 5.281269 3.398589 23 H 8.585123 7.431380 6.125738 6.797059 3.881166 24 H 7.860488 6.105734 4.751556 6.684594 3.399601 25 H 6.704174 4.736033 2.756149 5.003922 2.150720 26 O 7.583147 6.389372 4.015680 2.613984 2.444221 27 H 8.231550 6.820472 4.384712 3.560134 2.554632 28 H 6.107919 4.519418 2.081360 3.155574 2.139620 16 17 18 19 20 16 C 0.000000 17 C 1.392652 0.000000 18 C 2.410979 1.391112 0.000000 19 C 2.779613 2.408834 1.393675 0.000000 20 C 2.407552 2.782817 2.412765 1.389986 0.000000 21 H 3.391450 3.866571 3.392954 2.145229 1.083771 22 H 3.863120 3.391749 2.151575 1.083513 2.145127 23 H 3.393818 2.150029 1.083456 2.151872 3.394352 24 H 2.147767 1.083484 2.150612 3.392987 3.866286 25 H 1.084481 2.147113 3.391254 3.864069 3.392202 26 O 3.464967 4.641629 5.009482 4.365165 3.089757 27 H 3.280779 4.374082 4.826981 4.364168 3.271888 28 H 2.587972 3.978194 4.783878 4.557682 3.415791 21 22 23 24 25 21 H 0.000000 22 H 2.465866 0.000000 23 H 4.286650 2.479758 0.000000 24 H 4.950040 4.290125 2.480015 0.000000 25 H 4.290315 4.947579 4.286371 2.467583 0.000000 26 O 3.013600 5.095423 6.058643 5.510427 3.669202 27 H 3.409245 5.142143 5.831479 5.153522 3.423905 28 H 3.778377 5.515921 5.846579 4.647126 2.328611 26 27 28 26 O 0.000000 27 H 0.965491 0.000000 28 H 2.065296 2.341417 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673585 1.235550 -0.891140 2 6 0 0.582265 1.428874 -0.027086 3 6 0 1.637224 0.370645 -0.036567 4 6 0 1.714643 -0.629888 -1.012859 5 6 0 2.734739 -1.574015 -0.973816 6 6 0 3.683416 -1.536239 0.043227 7 6 0 3.613852 -0.546054 1.022324 8 6 0 2.601936 0.400935 0.979449 9 1 0 2.540491 1.174809 1.733359 10 1 0 4.349389 -0.515242 1.816980 11 1 0 4.475373 -2.274989 0.073865 12 1 0 2.788225 -2.338264 -1.739398 13 1 0 0.994375 -0.678161 -1.817657 14 8 0 0.693977 2.417167 0.673325 15 6 0 -1.593141 0.183785 -0.288115 16 6 0 -2.053669 -0.878876 -1.065860 17 6 0 -2.929381 -1.820361 -0.530868 18 6 0 -3.352654 -1.705774 0.789322 19 6 0 -2.899330 -0.645221 1.571660 20 6 0 -2.024642 0.293364 1.036833 21 1 0 -1.678983 1.117335 1.650145 22 1 0 -3.226143 -0.551130 2.600417 23 1 0 -4.032955 -2.437756 1.207975 24 1 0 -3.281211 -2.639417 -1.146742 25 1 0 -1.731892 -0.970652 -2.097429 26 8 0 -1.312622 2.505271 -0.999609 27 1 0 -2.136263 2.373849 -1.485939 28 1 0 -0.361277 0.899756 -1.884320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8209941 0.3720131 0.3146131 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.8929374187 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.53D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630953/Gau-25307.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 0.003742 0.000393 -0.000210 Ang= 0.43 deg. 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. Inv3: Mode=1 IEnd= 14100672. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 1051 80. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1789 515. Error on total polarization charges = 0.01750 SCF Done: E(RB3LYP) = -691.370158163 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000318143 0.000047544 -0.000084030 2 6 -0.000206387 0.000157307 0.000072991 3 6 0.000230846 -0.000041121 0.000042748 4 6 -0.000005981 0.000015280 0.000020120 5 6 -0.000076751 -0.000004859 -0.000013725 6 6 -0.000108059 -0.000007739 0.000013810 7 6 0.000053019 0.000021017 -0.000030394 8 6 0.000026675 -0.000023583 0.000074727 9 1 0.000030503 0.000010836 -0.000058891 10 1 0.000014777 -0.000006412 -0.000057060 11 1 -0.000035333 0.000013335 -0.000041994 12 1 -0.000051377 0.000007061 0.000031977 13 1 -0.000014050 -0.000024250 0.000070157 14 8 0.000192564 -0.000066783 -0.000053471 15 6 0.000253551 -0.000004127 -0.000207015 16 6 -0.000025810 -0.000099710 0.000071416 17 6 -0.000015216 0.000048536 0.000054219 18 6 -0.000000135 0.000047792 0.000044578 19 6 0.000028905 0.000072692 -0.000020080 20 6 -0.000122339 -0.000129191 0.000018250 21 1 0.000061755 0.000044010 -0.000048364 22 1 0.000043143 0.000020266 -0.000025777 23 1 -0.000007393 0.000055932 -0.000001971 24 1 -0.000049475 0.000003441 0.000032537 25 1 -0.000056527 -0.000036340 0.000017011 26 8 0.000199717 -0.000253053 -0.000016106 27 1 -0.000000606 0.000153448 0.000082978 28 1 -0.000041875 -0.000021329 0.000011358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318143 RMS 0.000089006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232843 RMS 0.000057360 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.77D-05 DEPred=-1.72D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 1.2000D+00 1.6164D-01 Trust test= 1.03D+00 RLast= 5.39D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00455 0.00694 0.01138 0.01427 Eigenvalues --- 0.01671 0.02025 0.02087 0.02102 0.02112 Eigenvalues --- 0.02117 0.02126 0.02130 0.02133 0.02136 Eigenvalues --- 0.02142 0.02143 0.02151 0.02152 0.02153 Eigenvalues --- 0.02159 0.02171 0.04006 0.06285 0.06831 Eigenvalues --- 0.08280 0.15324 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16057 0.16428 0.18630 0.20058 0.21972 Eigenvalues --- 0.21999 0.22002 0.22018 0.23232 0.23499 Eigenvalues --- 0.24239 0.24961 0.25614 0.27569 0.29002 Eigenvalues --- 0.30060 0.32993 0.33684 0.35038 0.35184 Eigenvalues --- 0.35185 0.35191 0.35202 0.35213 0.35257 Eigenvalues --- 0.35371 0.35576 0.35691 0.41651 0.41707 Eigenvalues --- 0.41872 0.41981 0.43028 0.45418 0.45564 Eigenvalues --- 0.45737 0.46169 0.46272 0.46295 0.46761 Eigenvalues --- 0.49643 0.53326 0.96780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.98759032D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65504 -0.53403 -0.16099 0.03999 Iteration 1 RMS(Cart)= 0.00828236 RMS(Int)= 0.00002216 Iteration 2 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90374 0.00007 -0.00006 0.00039 0.00033 2.90407 R2 2.87551 0.00001 0.00018 -0.00012 0.00006 2.87557 R3 2.69399 -0.00023 -0.00089 -0.00001 -0.00090 2.69309 R4 2.06724 -0.00005 0.00030 -0.00030 0.00000 2.06725 R5 2.82378 0.00009 0.00116 -0.00052 0.00064 2.82442 R6 2.29878 -0.00020 -0.00006 -0.00016 -0.00022 2.29856 R7 2.64576 -0.00015 0.00007 -0.00035 -0.00028 2.64548 R8 2.64823 -0.00003 0.00008 -0.00009 -0.00000 2.64823 R9 2.62767 -0.00014 -0.00031 0.00002 -0.00029 2.62738 R10 2.04302 -0.00007 -0.00013 -0.00007 -0.00020 2.04282 R11 2.62923 -0.00007 -0.00010 -0.00000 -0.00010 2.62912 R12 2.04672 -0.00006 0.00001 -0.00013 -0.00012 2.04660 R13 2.63475 -0.00014 -0.00033 0.00001 -0.00033 2.63443 R14 2.04744 -0.00005 -0.00003 -0.00008 -0.00011 2.04733 R15 2.62025 -0.00009 -0.00004 -0.00006 -0.00010 2.62015 R16 2.04705 -0.00006 0.00002 -0.00014 -0.00012 2.04694 R17 2.04496 -0.00005 0.00001 -0.00012 -0.00011 2.04484 R18 2.63630 -0.00016 -0.00022 -0.00011 -0.00033 2.63597 R19 2.64135 0.00001 0.00023 -0.00009 0.00014 2.64149 R20 2.63173 -0.00012 -0.00031 0.00004 -0.00027 2.63146 R21 2.04937 -0.00007 0.00000 -0.00016 -0.00015 2.04922 R22 2.62882 -0.00009 -0.00002 -0.00012 -0.00014 2.62868 R23 2.04749 -0.00006 -0.00005 -0.00008 -0.00013 2.04736 R24 2.63366 -0.00011 -0.00029 0.00008 -0.00021 2.63345 R25 2.04743 -0.00005 0.00000 -0.00011 -0.00010 2.04733 R26 2.62669 -0.00013 -0.00017 -0.00009 -0.00026 2.62643 R27 2.04754 -0.00005 0.00004 -0.00013 -0.00009 2.04745 R28 2.04803 -0.00006 -0.00013 -0.00004 -0.00017 2.04786 R29 1.82451 -0.00010 0.00039 -0.00050 -0.00010 1.82441 A1 1.93694 -0.00003 -0.00005 -0.00023 -0.00027 1.93667 A2 1.87244 0.00002 -0.00092 0.00075 -0.00017 1.87226 A3 1.89211 -0.00004 -0.00009 -0.00043 -0.00052 1.89159 A4 1.95507 0.00004 0.00017 0.00026 0.00042 1.95549 A5 1.89668 0.00002 0.00084 -0.00053 0.00032 1.89700 A6 1.90953 -0.00001 0.00002 0.00018 0.00019 1.90972 A7 2.07641 -0.00002 0.00055 -0.00043 0.00010 2.07651 A8 2.09560 0.00006 -0.00049 0.00068 0.00018 2.09578 A9 2.11084 -0.00004 0.00017 -0.00041 -0.00026 2.11058 A10 2.15263 -0.00001 0.00110 -0.00080 0.00030 2.15293 A11 2.05568 -0.00002 -0.00112 0.00065 -0.00047 2.05521 A12 2.07481 0.00003 0.00001 0.00016 0.00016 2.07497 A13 2.10158 -0.00003 -0.00012 -0.00007 -0.00020 2.10138 A14 2.11082 0.00001 0.00017 -0.00011 0.00007 2.11089 A15 2.07070 0.00002 -0.00004 0.00018 0.00014 2.07083 A16 2.09706 0.00002 0.00005 0.00003 0.00009 2.09715 A17 2.08920 -0.00000 -0.00000 0.00001 0.00001 2.08921 A18 2.09693 -0.00001 -0.00005 -0.00004 -0.00010 2.09683 A19 2.09277 0.00003 0.00020 -0.00005 0.00015 2.09292 A20 2.09504 -0.00003 -0.00022 -0.00000 -0.00023 2.09481 A21 2.09538 0.00000 0.00002 0.00006 0.00008 2.09546 A22 2.09409 -0.00003 -0.00015 -0.00002 -0.00018 2.09391 A23 2.09610 0.00001 0.00001 -0.00001 -0.00001 2.09609 A24 2.09300 0.00003 0.00015 0.00004 0.00018 2.09318 A25 2.10603 -0.00001 0.00001 -0.00004 -0.00003 2.10601 A26 2.07313 -0.00004 -0.00083 0.00031 -0.00053 2.07260 A27 2.10401 0.00005 0.00082 -0.00027 0.00056 2.10457 A28 2.10025 0.00019 0.00108 0.00013 0.00121 2.10146 A29 2.10369 -0.00020 -0.00117 -0.00014 -0.00131 2.10238 A30 2.07861 0.00001 0.00013 0.00001 0.00014 2.07875 A31 2.10409 -0.00001 -0.00012 0.00001 -0.00011 2.10398 A32 2.09072 -0.00000 -0.00034 0.00025 -0.00010 2.09062 A33 2.08837 0.00002 0.00047 -0.00026 0.00020 2.08857 A34 2.09464 0.00001 0.00002 0.00000 0.00002 2.09466 A35 2.09079 0.00001 0.00007 0.00006 0.00013 2.09092 A36 2.09775 -0.00002 -0.00009 -0.00006 -0.00015 2.09760 A37 2.09029 0.00002 0.00017 -0.00004 0.00012 2.09042 A38 2.09683 -0.00002 -0.00009 -0.00004 -0.00013 2.09670 A39 2.09606 -0.00000 -0.00008 0.00008 0.00000 2.09606 A40 2.09733 -0.00002 -0.00010 0.00002 -0.00009 2.09725 A41 2.09550 -0.00001 -0.00006 -0.00005 -0.00010 2.09539 A42 2.09035 0.00003 0.00016 0.00003 0.00019 2.09054 A43 2.10141 -0.00001 -0.00010 0.00000 -0.00009 2.10132 A44 2.09160 -0.00006 -0.00099 0.00028 -0.00071 2.09089 A45 2.09017 0.00007 0.00109 -0.00029 0.00080 2.09097 A46 1.87496 0.00012 0.00122 -0.00042 0.00079 1.87575 D1 1.28060 -0.00002 0.00507 -0.00312 0.00195 1.28255 D2 -1.83304 -0.00000 -0.00252 0.00333 0.00080 -1.83224 D3 -2.86160 0.00002 0.00464 -0.00245 0.00219 -2.85941 D4 0.30794 0.00004 -0.00295 0.00399 0.00104 0.30898 D5 -0.80114 -0.00001 0.00412 -0.00207 0.00205 -0.79909 D6 2.36841 0.00001 -0.00348 0.00438 0.00090 2.36931 D7 -2.23742 0.00007 0.00757 0.00381 0.01138 -2.22604 D8 0.94287 0.00006 0.00635 0.00401 0.01036 0.95323 D9 1.95338 0.00004 0.00866 0.00284 0.01150 1.96488 D10 -1.14952 0.00003 0.00744 0.00304 0.01048 -1.13904 D11 -0.15843 0.00001 0.00796 0.00281 0.01077 -0.14765 D12 3.02186 0.00000 0.00675 0.00301 0.00975 3.03162 D13 -3.06888 -0.00008 -0.00224 -0.00436 -0.00660 -3.07547 D14 -0.93917 -0.00009 -0.00281 -0.00398 -0.00679 -0.94596 D15 1.16519 -0.00004 -0.00163 -0.00436 -0.00599 1.15920 D16 0.27731 0.00001 -0.00581 0.00510 -0.00071 0.27661 D17 -2.87790 0.00001 -0.00658 0.00552 -0.00107 -2.87897 D18 -2.89248 -0.00001 0.00184 -0.00139 0.00046 -2.89203 D19 0.23549 -0.00001 0.00107 -0.00097 0.00009 0.23558 D20 3.12513 -0.00001 -0.00067 0.00023 -0.00044 3.12469 D21 -0.00212 -0.00001 -0.00142 0.00060 -0.00082 -0.00294 D22 -0.00270 -0.00000 0.00012 -0.00019 -0.00007 -0.00277 D23 -3.12995 -0.00000 -0.00063 0.00018 -0.00045 -3.13040 D24 -3.13306 0.00001 0.00051 -0.00015 0.00036 -3.13269 D25 0.01322 0.00000 0.00019 -0.00005 0.00014 0.01336 D26 -0.00446 0.00000 -0.00021 0.00023 0.00002 -0.00444 D27 -3.14137 -0.00000 -0.00053 0.00033 -0.00020 -3.14157 D28 0.00716 0.00000 -0.00019 0.00020 0.00002 0.00718 D29 -3.13312 0.00001 0.00044 -0.00014 0.00029 -3.13283 D30 3.13474 0.00000 0.00055 -0.00016 0.00038 3.13512 D31 -0.00554 0.00001 0.00117 -0.00051 0.00066 -0.00488 D32 -0.00447 0.00000 0.00034 -0.00026 0.00009 -0.00439 D33 3.13772 0.00000 0.00042 -0.00021 0.00021 3.13793 D34 3.13580 -0.00000 -0.00028 0.00009 -0.00019 3.13561 D35 -0.00519 -0.00000 -0.00021 0.00014 -0.00007 -0.00526 D36 -0.00265 -0.00000 -0.00044 0.00030 -0.00014 -0.00279 D37 3.13890 -0.00000 -0.00026 -0.00005 -0.00031 3.13860 D38 3.13834 -0.00000 -0.00051 0.00025 -0.00026 3.13808 D39 -0.00329 -0.00001 -0.00033 -0.00010 -0.00043 -0.00372 D40 0.00715 0.00000 0.00038 -0.00029 0.00008 0.00723 D41 -3.13921 0.00000 0.00070 -0.00039 0.00030 -3.13891 D42 -3.13441 0.00000 0.00019 0.00006 0.00025 -3.13416 D43 0.00241 0.00001 0.00051 -0.00004 0.00048 0.00289 D44 -3.10560 -0.00001 -0.00047 -0.00065 -0.00112 -3.10672 D45 0.03026 -0.00001 -0.00082 -0.00037 -0.00119 0.02907 D46 -0.00215 -0.00001 0.00070 -0.00085 -0.00015 -0.00230 D47 3.13371 -0.00001 0.00035 -0.00057 -0.00022 3.13349 D48 3.10481 0.00002 0.00080 0.00019 0.00099 3.10580 D49 -0.03204 0.00002 -0.00011 0.00096 0.00086 -0.03119 D50 0.00143 0.00000 -0.00042 0.00038 -0.00004 0.00140 D51 -3.13542 0.00000 -0.00133 0.00115 -0.00017 -3.13559 D52 0.00035 0.00001 -0.00033 0.00052 0.00019 0.00054 D53 3.13899 -0.00000 -0.00088 0.00060 -0.00028 3.13871 D54 -3.13552 0.00001 0.00002 0.00024 0.00026 -3.13526 D55 0.00312 -0.00000 -0.00052 0.00032 -0.00021 0.00291 D56 0.00219 0.00000 -0.00033 0.00028 -0.00004 0.00215 D57 -3.14028 -0.00001 -0.00053 -0.00009 -0.00062 -3.14090 D58 -3.13644 0.00001 0.00022 0.00021 0.00043 -3.13601 D59 0.00428 -0.00000 0.00002 -0.00017 -0.00015 0.00413 D60 -0.00290 -0.00000 0.00061 -0.00075 -0.00014 -0.00305 D61 3.14127 -0.00000 0.00061 -0.00055 0.00006 3.14133 D62 3.13956 0.00001 0.00081 -0.00038 0.00043 3.14000 D63 0.00056 0.00001 0.00081 -0.00018 0.00064 0.00119 D64 0.00109 0.00000 -0.00023 0.00042 0.00019 0.00127 D65 3.13794 0.00000 0.00067 -0.00035 0.00032 3.13826 D66 3.14010 0.00000 -0.00023 0.00022 -0.00002 3.14008 D67 -0.00623 0.00000 0.00067 -0.00055 0.00011 -0.00612 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.029789 0.001800 NO RMS Displacement 0.008283 0.001200 NO Predicted change in Energy=-2.477238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021676 0.073942 -0.055042 2 6 0 -0.042109 0.201824 1.476259 3 6 0 1.236987 0.043916 2.233139 4 6 0 2.499676 0.103528 1.631593 5 6 0 3.651461 -0.031770 2.398508 6 6 0 3.557005 -0.236397 3.771405 7 6 0 2.304536 -0.300681 4.380211 8 6 0 1.155481 -0.157364 3.617594 9 1 0 0.178371 -0.203103 4.080274 10 1 0 2.227504 -0.462662 5.448450 11 1 0 4.455860 -0.344935 4.366419 12 1 0 4.622700 0.024316 1.922623 13 1 0 2.601512 0.267762 0.567991 14 8 0 -1.091994 0.400389 2.057470 15 6 0 0.154127 -1.377214 -0.477859 16 6 0 1.160762 -1.734111 -1.375105 17 6 0 1.298260 -3.054332 -1.796038 18 6 0 0.427436 -4.030066 -1.322125 19 6 0 -0.582770 -3.680703 -0.428005 20 6 0 -0.718407 -2.362887 -0.007722 21 1 0 -1.507988 -2.097118 0.685313 22 1 0 -1.263761 -4.436919 -0.056135 23 1 0 0.533087 -5.057923 -1.647867 24 1 0 2.082772 -3.317586 -2.495345 25 1 0 1.839048 -0.976964 -1.752705 26 8 0 -1.240420 0.629085 -0.542327 27 1 0 -1.257719 0.496039 -1.498394 28 1 0 0.821823 0.655453 -0.438523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536768 0.000000 3 C 2.611687 1.494620 0.000000 4 C 3.033616 2.548423 1.399926 0.000000 5 C 4.418486 3.814127 2.421313 1.390350 0.000000 6 C 5.248330 4.291078 2.797735 2.410869 1.391273 7 C 5.022258 3.767252 2.422463 2.785025 2.411154 8 C 3.863607 2.479627 1.401383 2.412287 2.780623 9 H 4.149412 2.644518 2.143268 3.387997 3.862648 10 H 5.969521 4.622877 3.402348 3.868210 3.393445 11 H 6.306592 5.374355 3.881137 3.392204 2.148907 12 H 5.048153 4.689476 3.399978 2.144342 1.083013 13 H 2.703119 2.796074 2.164428 1.081014 2.131409 14 O 2.390577 1.216345 2.362644 3.628993 4.775295 15 C 1.521688 2.520009 3.246800 3.484822 4.723881 16 C 2.531754 3.650345 4.023259 3.769594 4.831325 17 C 3.815678 4.806982 5.083027 4.812913 5.680463 18 C 4.318574 5.095127 5.467414 5.486823 6.342225 19 C 3.814615 4.358045 4.926052 5.297530 6.263593 20 C 2.534918 3.039296 3.825928 4.373398 5.506341 21 H 2.733267 2.838931 3.809814 4.669010 5.815549 22 H 4.678743 5.035732 5.618932 6.134129 7.042017 23 H 5.401933 6.144587 6.448755 6.423621 7.166562 24 H 4.678273 5.716205 5.862901 5.376750 6.099767 25 H 2.729241 3.918482 4.158320 3.613498 4.627181 26 O 1.425120 2.386041 3.766056 4.357804 5.745933 27 H 1.946596 3.226892 4.511354 4.906007 6.290031 28 H 1.093940 2.149081 2.772024 2.721248 4.065449 6 7 8 9 10 6 C 0.000000 7 C 1.394078 0.000000 8 C 2.407742 1.386525 0.000000 9 H 3.392886 2.149433 1.082085 0.000000 10 H 2.152033 1.083193 2.143473 2.477544 0.000000 11 H 1.083403 2.151823 3.389458 4.289394 2.479964 12 H 2.149807 3.394001 3.863618 4.945628 4.290171 13 H 3.380681 3.865791 3.401737 4.292955 4.948968 14 O 4.995624 4.174092 2.792171 2.463690 4.823140 15 C 5.562130 5.420704 4.389018 4.706985 6.344796 16 C 5.871260 6.040414 5.235762 5.750673 7.022494 17 C 6.636197 6.836757 6.141680 6.626818 7.750024 18 C 7.080267 7.067423 6.318916 6.625225 7.861763 19 C 6.829057 6.548284 5.639354 5.744356 7.265408 20 C 6.089573 5.713566 4.638826 4.709627 6.485296 21 H 6.216140 5.604890 4.410780 4.237554 6.269994 22 H 7.452129 7.037213 6.137068 6.092193 7.634403 23 H 7.858734 7.880806 7.219968 7.517094 8.622366 24 H 7.137173 7.511602 6.943695 7.521005 8.442477 25 H 5.832290 6.187624 5.475320 6.113948 7.229941 26 O 6.509426 6.136983 4.864544 4.906521 7.007697 27 H 7.175571 6.919713 5.694191 5.802818 7.830999 28 H 5.099030 5.131552 4.150191 4.644425 6.154882 11 12 13 14 15 11 H 0.000000 12 H 2.477159 0.000000 13 H 4.271071 2.445300 0.000000 14 O 6.055199 5.728642 3.984737 0.000000 15 C 6.560300 5.262580 3.128808 3.337752 0.000000 16 C 6.764065 5.094319 3.139885 4.627480 1.394897 17 C 7.435532 5.861605 4.280585 5.700697 2.420612 18 C 7.884664 6.675826 5.174019 5.775748 2.797339 19 C 7.713730 6.808049 5.169336 4.805436 2.419001 20 C 7.069531 6.160551 4.274766 3.469911 1.397819 21 H 7.224137 6.604298 4.742827 2.879828 2.152640 22 H 8.307669 7.646471 6.120775 5.281702 3.398537 23 H 8.589065 7.436564 6.127914 6.794379 3.880740 24 H 7.845508 6.094094 4.744242 6.680614 3.399259 25 H 6.685121 4.717978 2.741592 5.000554 2.150439 26 O 7.582355 6.388889 4.015446 2.614053 2.444208 27 H 8.230933 6.819473 4.383575 3.561009 2.558101 28 H 6.106919 4.518850 2.081026 3.155588 2.139884 16 17 18 19 20 16 C 0.000000 17 C 1.392507 0.000000 18 C 2.410806 1.391038 0.000000 19 C 2.779591 2.408761 1.393564 0.000000 20 C 2.407566 2.782646 2.412488 1.389847 0.000000 21 H 3.391065 3.866315 3.392928 2.145518 1.083682 22 H 3.863051 3.391572 2.151373 1.083466 2.145079 23 H 3.393538 2.149842 1.083401 2.151727 3.394043 24 H 2.147657 1.083416 2.150397 3.392766 3.866047 25 H 1.084400 2.147041 3.391088 3.863966 3.392097 26 O 3.470431 4.645886 5.009742 4.361175 3.083861 27 H 3.292085 4.384833 4.832851 4.364226 3.269009 28 H 2.588838 3.978989 4.784390 4.557987 3.415886 21 22 23 24 25 21 H 0.000000 22 H 2.466588 0.000000 23 H 4.286732 2.479499 0.000000 24 H 4.949715 4.289747 2.479620 0.000000 25 H 4.289676 4.947429 4.286111 2.467676 0.000000 26 O 3.001812 5.089334 6.058845 5.516711 3.677980 27 H 3.399364 5.139477 5.837450 5.166868 3.438660 28 H 3.777258 5.516170 5.847097 4.648177 2.329508 26 27 28 26 O 0.000000 27 H 0.965436 0.000000 28 H 2.065023 2.339495 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673816 1.232940 -0.894144 2 6 0 0.580550 1.427827 -0.027981 3 6 0 1.637042 0.370633 -0.035500 4 6 0 1.717151 -0.630528 -1.010719 5 6 0 2.738785 -1.572677 -0.969560 6 6 0 3.686226 -1.532289 0.048460 7 6 0 3.613959 -0.541572 1.026576 8 6 0 2.600497 0.403587 0.981625 9 1 0 2.536468 1.178371 1.734299 10 1 0 4.348422 -0.509036 1.822071 11 1 0 4.479422 -2.269571 0.080355 12 1 0 2.794692 -2.337387 -1.734419 13 1 0 0.997698 -0.680989 -1.815972 14 8 0 0.690728 2.416761 0.671566 15 6 0 -1.594218 0.182111 -0.290695 16 6 0 -2.043158 -0.889910 -1.062033 17 6 0 -2.918396 -1.830579 -0.525212 18 6 0 -3.352938 -1.705610 0.790289 19 6 0 -2.911376 -0.635563 1.566204 20 6 0 -2.036970 0.302127 1.029708 21 1 0 -1.699740 1.133653 1.637333 22 1 0 -3.247090 -0.533601 2.591288 23 1 0 -4.033382 -2.436730 1.210071 24 1 0 -3.261526 -2.656980 -1.136041 25 1 0 -1.712656 -0.989544 -2.090024 26 8 0 -1.312124 2.502191 -1.006099 27 1 0 -2.132048 2.371855 -1.498850 28 1 0 -0.359101 0.895357 -1.885958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8213838 0.3719279 0.3144652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.8876876833 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.53D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630953/Gau-25307.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001445 0.000729 -0.000457 Ang= 0.19 deg. 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. Inv3: Mode=1 IEnd= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 173. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1696 155. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 155. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2130 1430. Error on total polarization charges = 0.01749 SCF Done: E(RB3LYP) = -691.370161909 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000087442 0.000062035 -0.000066230 2 6 0.000041834 0.000197995 0.000069423 3 6 -0.000015512 -0.000062556 0.000016239 4 6 -0.000049948 -0.000013214 -0.000007962 5 6 0.000015699 0.000014186 0.000006552 6 6 0.000014365 -0.000001601 -0.000006899 7 6 -0.000031425 0.000003380 0.000003004 8 6 0.000006465 -0.000009873 -0.000010345 9 1 0.000018496 -0.000007596 0.000007324 10 1 0.000000603 0.000001521 -0.000013845 11 1 -0.000008079 -0.000000662 -0.000009300 12 1 -0.000010304 -0.000003150 0.000009955 13 1 -0.000006484 0.000014496 0.000018344 14 8 0.000070879 -0.000084722 -0.000044531 15 6 0.000088375 -0.000034572 -0.000064382 16 6 -0.000024525 0.000030255 0.000093244 17 6 -0.000009143 -0.000028250 0.000001575 18 6 0.000028502 -0.000001820 -0.000032327 19 6 -0.000021499 0.000026525 0.000035265 20 6 -0.000014540 -0.000009906 0.000005439 21 1 -0.000000116 -0.000001706 -0.000017831 22 1 0.000009155 0.000004012 -0.000012770 23 1 0.000004911 0.000012708 0.000004142 24 1 -0.000005738 0.000002773 0.000006523 25 1 -0.000004978 -0.000025744 -0.000026691 26 8 -0.000017885 -0.000134811 -0.000003711 27 1 0.000038467 0.000097182 0.000044545 28 1 -0.000030135 -0.000046885 -0.000004751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197995 RMS 0.000042575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097174 RMS 0.000025400 Search for a local minimum. Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.75D-06 DEPred=-2.48D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 1.2000D+00 8.7509D-02 Trust test= 1.51D+00 RLast= 2.92D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00189 0.00216 0.00705 0.01001 0.01420 Eigenvalues --- 0.01671 0.02036 0.02091 0.02107 0.02112 Eigenvalues --- 0.02117 0.02130 0.02133 0.02135 0.02140 Eigenvalues --- 0.02143 0.02145 0.02151 0.02152 0.02153 Eigenvalues --- 0.02170 0.02186 0.04428 0.06274 0.06801 Eigenvalues --- 0.08307 0.15536 0.15969 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16015 Eigenvalues --- 0.16099 0.16742 0.18566 0.19934 0.21998 Eigenvalues --- 0.21999 0.22016 0.22069 0.23365 0.23498 Eigenvalues --- 0.24212 0.25122 0.25537 0.27660 0.28817 Eigenvalues --- 0.30094 0.33371 0.33659 0.35042 0.35183 Eigenvalues --- 0.35185 0.35192 0.35202 0.35212 0.35248 Eigenvalues --- 0.35380 0.35573 0.35689 0.41655 0.41793 Eigenvalues --- 0.41870 0.41970 0.43184 0.45423 0.45594 Eigenvalues --- 0.45740 0.46124 0.46286 0.46414 0.46828 Eigenvalues --- 0.50664 0.53626 0.96302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-5.27160103D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.89740 -2.00000 0.19354 -0.03521 -0.05573 Iteration 1 RMS(Cart)= 0.01279277 RMS(Int)= 0.00004273 Iteration 2 RMS(Cart)= 0.00006760 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90407 0.00003 0.00006 -0.00007 -0.00001 2.90406 R2 2.87557 0.00003 -0.00002 0.00024 0.00021 2.87578 R3 2.69309 -0.00005 -0.00128 0.00043 -0.00084 2.69224 R4 2.06725 -0.00005 0.00031 -0.00034 -0.00003 2.06721 R5 2.82442 -0.00004 0.00096 -0.00045 0.00051 2.82493 R6 2.29856 -0.00010 -0.00038 0.00007 -0.00032 2.29824 R7 2.64548 -0.00005 -0.00049 0.00023 -0.00026 2.64522 R8 2.64823 -0.00001 -0.00006 -0.00002 -0.00008 2.64815 R9 2.62738 0.00000 -0.00039 0.00023 -0.00016 2.62722 R10 2.04282 -0.00002 -0.00010 -0.00004 -0.00014 2.04268 R11 2.62912 -0.00002 -0.00002 -0.00007 -0.00009 2.62903 R12 2.04660 -0.00001 -0.00014 0.00004 -0.00009 2.04651 R13 2.63443 0.00001 -0.00049 0.00028 -0.00021 2.63422 R14 2.04733 -0.00001 -0.00012 0.00002 -0.00010 2.04724 R15 2.62015 -0.00003 -0.00002 -0.00007 -0.00009 2.62006 R16 2.04694 -0.00001 -0.00013 0.00003 -0.00010 2.04684 R17 2.04484 -0.00001 -0.00012 0.00003 -0.00009 2.04475 R18 2.63597 -0.00005 -0.00040 0.00001 -0.00039 2.63558 R19 2.64149 0.00001 0.00020 -0.00006 0.00014 2.64163 R20 2.63146 0.00002 -0.00037 0.00026 -0.00012 2.63134 R21 2.04922 -0.00001 -0.00016 0.00006 -0.00010 2.04912 R22 2.62868 -0.00003 -0.00013 -0.00002 -0.00015 2.62853 R23 2.04736 -0.00001 -0.00015 0.00005 -0.00010 2.04726 R24 2.63345 0.00001 -0.00027 0.00017 -0.00010 2.63335 R25 2.04733 -0.00001 -0.00012 0.00003 -0.00009 2.04724 R26 2.62643 -0.00003 -0.00032 0.00007 -0.00025 2.62618 R27 2.04745 -0.00001 -0.00010 0.00003 -0.00007 2.04738 R28 2.04786 -0.00001 -0.00014 0.00002 -0.00012 2.04774 R29 1.82441 -0.00006 -0.00011 0.00000 -0.00011 1.82430 A1 1.93667 -0.00008 0.00071 -0.00145 -0.00075 1.93592 A2 1.87226 0.00002 0.00060 -0.00077 -0.00018 1.87209 A3 1.89159 0.00001 -0.00221 0.00152 -0.00068 1.89091 A4 1.95549 0.00004 0.00035 0.00010 0.00045 1.95594 A5 1.89700 0.00001 0.00005 0.00036 0.00041 1.89741 A6 1.90972 -0.00000 0.00041 0.00030 0.00071 1.91043 A7 2.07651 0.00001 -0.00094 0.00079 -0.00015 2.07636 A8 2.09578 -0.00001 0.00134 -0.00117 0.00018 2.09595 A9 2.11058 -0.00000 -0.00039 0.00033 -0.00006 2.11053 A10 2.15293 -0.00004 0.00006 0.00007 0.00013 2.15306 A11 2.05521 0.00003 -0.00054 0.00021 -0.00033 2.05487 A12 2.07497 0.00001 0.00047 -0.00027 0.00019 2.07516 A13 2.10138 0.00000 -0.00045 0.00030 -0.00015 2.10123 A14 2.11089 -0.00001 -0.00004 0.00003 -0.00001 2.11088 A15 2.07083 0.00000 0.00049 -0.00033 0.00015 2.07099 A16 2.09715 -0.00001 0.00017 -0.00016 0.00002 2.09717 A17 2.08921 0.00001 -0.00000 0.00011 0.00011 2.08931 A18 2.09683 -0.00000 -0.00017 0.00005 -0.00012 2.09671 A19 2.09292 -0.00000 0.00024 -0.00012 0.00012 2.09303 A20 2.09481 -0.00000 -0.00036 0.00014 -0.00022 2.09460 A21 2.09546 0.00001 0.00012 -0.00002 0.00010 2.09556 A22 2.09391 0.00000 -0.00031 0.00020 -0.00011 2.09380 A23 2.09609 0.00000 0.00003 -0.00002 0.00001 2.09610 A24 2.09318 -0.00000 0.00027 -0.00018 0.00010 2.09328 A25 2.10601 -0.00000 -0.00013 0.00006 -0.00007 2.10594 A26 2.07260 0.00002 -0.00077 0.00051 -0.00025 2.07235 A27 2.10457 -0.00001 0.00089 -0.00057 0.00032 2.10489 A28 2.10146 0.00009 0.00166 -0.00016 0.00151 2.10296 A29 2.10238 -0.00009 -0.00187 0.00032 -0.00155 2.10082 A30 2.07875 -0.00000 0.00023 -0.00013 0.00010 2.07885 A31 2.10398 -0.00000 -0.00016 0.00002 -0.00014 2.10384 A32 2.09062 0.00003 -0.00030 0.00050 0.00020 2.09082 A33 2.08857 -0.00003 0.00046 -0.00053 -0.00007 2.08851 A34 2.09466 0.00001 -0.00000 0.00010 0.00009 2.09476 A35 2.09092 -0.00000 0.00025 -0.00017 0.00008 2.09100 A36 2.09760 -0.00001 -0.00025 0.00007 -0.00017 2.09743 A37 2.09042 -0.00001 0.00022 -0.00016 0.00006 2.09047 A38 2.09670 0.00000 -0.00022 0.00013 -0.00008 2.09662 A39 2.09606 0.00001 -0.00001 0.00003 0.00002 2.09609 A40 2.09725 -0.00001 -0.00015 0.00002 -0.00013 2.09712 A41 2.09539 -0.00000 -0.00014 0.00003 -0.00010 2.09529 A42 2.09054 0.00001 0.00028 -0.00005 0.00023 2.09078 A43 2.10132 0.00001 -0.00014 0.00016 0.00001 2.10133 A44 2.09089 -0.00001 -0.00087 0.00031 -0.00056 2.09034 A45 2.09097 -0.00001 0.00101 -0.00046 0.00054 2.09151 A46 1.87575 0.00001 0.00078 -0.00006 0.00073 1.87648 D1 1.28255 -0.00004 -0.00271 -0.00038 -0.00309 1.27946 D2 -1.83224 0.00002 -0.00359 0.00174 -0.00185 -1.83409 D3 -2.85941 -0.00003 -0.00146 -0.00166 -0.00311 -2.86253 D4 0.30898 0.00003 -0.00234 0.00047 -0.00187 0.30711 D5 -0.79909 -0.00002 -0.00182 -0.00091 -0.00273 -0.80182 D6 2.36931 0.00005 -0.00270 0.00121 -0.00149 2.36782 D7 -2.22604 0.00003 0.01437 0.00003 0.01440 -2.21164 D8 0.95323 0.00002 0.01376 -0.00116 0.01260 0.96582 D9 1.96488 0.00003 0.01289 0.00195 0.01484 1.97971 D10 -1.13904 0.00002 0.01228 0.00075 0.01303 -1.12601 D11 -0.14765 0.00000 0.01212 0.00126 0.01338 -0.13428 D12 3.03162 -0.00001 0.01150 0.00007 0.01157 3.04319 D13 -3.07547 -0.00003 -0.01884 0.00184 -0.01700 -3.09248 D14 -0.94596 -0.00009 -0.01735 -0.00042 -0.01777 -0.96373 D15 1.15920 -0.00005 -0.01678 0.00031 -0.01647 1.14273 D16 0.27661 0.00005 0.00899 0.00264 0.01163 0.28824 D17 -2.87897 0.00005 0.00805 0.00277 0.01082 -2.86814 D18 -2.89203 -0.00001 0.00991 0.00048 0.01039 -2.88164 D19 0.23558 -0.00002 0.00898 0.00060 0.00958 0.24516 D20 3.12469 -0.00000 -0.00149 0.00055 -0.00093 3.12376 D21 -0.00294 0.00001 -0.00155 0.00130 -0.00025 -0.00319 D22 -0.00277 -0.00000 -0.00053 0.00042 -0.00011 -0.00288 D23 -3.13040 0.00001 -0.00060 0.00117 0.00057 -3.12983 D24 -3.13269 0.00000 0.00078 -0.00039 0.00038 -3.13231 D25 0.01336 0.00000 0.00065 -0.00008 0.00057 0.01394 D26 -0.00444 0.00000 -0.00012 -0.00027 -0.00039 -0.00483 D27 -3.14157 0.00000 -0.00025 0.00005 -0.00020 3.14142 D28 0.00718 0.00000 0.00071 -0.00025 0.00046 0.00763 D29 -3.13283 0.00000 0.00096 -0.00039 0.00058 -3.13225 D30 3.13512 -0.00001 0.00077 -0.00098 -0.00021 3.13491 D31 -0.00488 -0.00001 0.00102 -0.00111 -0.00010 -0.00497 D32 -0.00439 -0.00000 -0.00024 -0.00007 -0.00030 -0.00469 D33 3.13793 -0.00000 -0.00008 -0.00008 -0.00016 3.13777 D34 3.13561 -0.00000 -0.00049 0.00006 -0.00042 3.13519 D35 -0.00526 -0.00000 -0.00033 0.00005 -0.00028 -0.00554 D36 -0.00279 0.00000 -0.00042 0.00022 -0.00019 -0.00299 D37 3.13860 0.00000 -0.00075 0.00048 -0.00027 3.13832 D38 3.13808 0.00000 -0.00057 0.00023 -0.00034 3.13774 D39 -0.00372 0.00000 -0.00090 0.00049 -0.00042 -0.00414 D40 0.00723 -0.00000 0.00059 -0.00005 0.00054 0.00778 D41 -3.13891 -0.00000 0.00072 -0.00037 0.00035 -3.13856 D42 -3.13416 0.00000 0.00092 -0.00030 0.00062 -3.13353 D43 0.00289 -0.00000 0.00105 -0.00062 0.00043 0.00332 D44 -3.10672 -0.00001 -0.00080 -0.00053 -0.00133 -3.10805 D45 0.02907 -0.00001 -0.00041 -0.00135 -0.00177 0.02730 D46 -0.00230 -0.00000 -0.00024 0.00066 0.00042 -0.00188 D47 3.13349 -0.00001 0.00015 -0.00017 -0.00002 3.13347 D48 3.10580 0.00001 0.00065 0.00080 0.00145 3.10724 D49 -0.03119 0.00002 0.00079 0.00083 0.00162 -0.02957 D50 0.00140 0.00000 0.00001 -0.00038 -0.00037 0.00103 D51 -3.13559 0.00000 0.00015 -0.00034 -0.00019 -3.13578 D52 0.00054 0.00000 0.00025 -0.00045 -0.00020 0.00034 D53 3.13871 0.00000 -0.00029 -0.00015 -0.00044 3.13828 D54 -3.13526 0.00001 -0.00013 0.00037 0.00024 -3.13502 D55 0.00291 0.00001 -0.00068 0.00068 0.00000 0.00291 D56 0.00215 0.00000 -0.00003 -0.00005 -0.00008 0.00207 D57 -3.14090 0.00000 -0.00088 0.00065 -0.00023 -3.14113 D58 -3.13601 0.00000 0.00051 -0.00035 0.00016 -3.13585 D59 0.00413 0.00000 -0.00034 0.00035 0.00001 0.00413 D60 -0.00305 -0.00000 -0.00020 0.00033 0.00013 -0.00292 D61 3.14133 -0.00000 0.00014 -0.00010 0.00005 3.14138 D62 3.14000 -0.00000 0.00065 -0.00037 0.00028 3.14028 D63 0.00119 -0.00000 0.00099 -0.00080 0.00020 0.00139 D64 0.00127 0.00000 0.00021 -0.00011 0.00009 0.00137 D65 3.13826 -0.00000 0.00006 -0.00015 -0.00008 3.13817 D66 3.14008 0.00000 -0.00013 0.00031 0.00018 3.14026 D67 -0.00612 -0.00000 -0.00028 0.00028 -0.00000 -0.00612 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.049065 0.001800 NO RMS Displacement 0.012790 0.001200 NO Predicted change in Energy=-2.500189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025319 0.074583 -0.056030 2 6 0 -0.042747 0.203683 1.475199 3 6 0 1.237870 0.044561 2.229782 4 6 0 2.499763 0.115370 1.628098 5 6 0 3.652474 -0.020713 2.393325 6 6 0 3.559665 -0.237801 3.764370 7 6 0 2.307983 -0.313473 4.373232 8 6 0 1.157923 -0.168803 3.612473 9 1 0 0.181170 -0.222928 4.074889 10 1 0 2.232356 -0.485419 5.439961 11 1 0 4.459408 -0.347040 4.357818 12 1 0 4.623222 0.044592 1.917727 13 1 0 2.600144 0.289601 0.566025 14 8 0 -1.091223 0.402816 2.058408 15 6 0 0.152142 -1.377033 -0.476973 16 6 0 1.167644 -1.738081 -1.362162 17 6 0 1.306251 -3.059399 -1.779063 18 6 0 0.427838 -4.031981 -1.312972 19 6 0 -0.591133 -3.678503 -0.430576 20 6 0 -0.727935 -2.359656 -0.014353 21 1 0 -1.524130 -2.089978 0.669445 22 1 0 -1.277958 -4.432399 -0.064888 23 1 0 0.534351 -5.060598 -1.635864 24 1 0 2.097469 -3.326067 -2.469380 25 1 0 1.851878 -0.983481 -1.733932 26 8 0 -1.245741 0.627084 -0.540809 27 1 0 -1.258559 0.507465 -1.498662 28 1 0 0.816759 0.657117 -0.441029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536761 0.000000 3 C 2.611797 1.494890 0.000000 4 C 3.035455 2.548634 1.399790 0.000000 5 C 4.419794 3.814179 2.421016 1.390264 0.000000 6 C 5.248347 4.290988 2.797395 2.410763 1.391224 7 C 5.021280 3.767224 2.422336 2.785040 2.411099 8 C 3.862281 2.479575 1.401339 2.412268 2.780475 9 H 4.146763 2.643960 2.143032 3.387788 3.862447 10 H 5.967965 4.622801 3.402224 3.868172 3.393328 11 H 6.306552 5.374215 3.880747 3.391962 2.148689 12 H 5.050303 4.689607 3.399704 2.144289 1.082964 13 H 2.706703 2.796221 2.164237 1.080940 2.131365 14 O 2.390551 1.216178 2.362709 3.628081 4.774328 15 C 1.521800 2.519449 3.244420 3.488540 4.725519 16 C 2.532764 3.645012 4.010587 3.761845 4.819483 17 C 3.816251 4.801846 5.070512 4.807534 5.669850 18 C 4.318463 5.092760 5.461269 5.490290 6.342333 19 C 3.813933 4.359367 4.927877 5.308979 6.273918 20 C 2.533955 3.042854 3.831553 4.386506 5.518655 21 H 2.730947 2.846861 3.823553 4.687674 5.835310 22 H 4.677827 5.038936 5.624774 6.149763 7.057970 23 H 5.401777 6.142021 6.442113 6.427048 7.166414 24 H 4.679200 5.709586 5.846552 5.366066 6.081883 25 H 2.731066 3.911200 4.140640 3.595897 4.604705 26 O 1.424674 2.385530 3.766143 4.358303 5.746415 27 H 1.946652 3.227124 4.510846 4.904625 6.288463 28 H 1.093923 2.148554 2.772326 2.721631 4.066238 6 7 8 9 10 6 C 0.000000 7 C 1.393968 0.000000 8 C 2.407529 1.386479 0.000000 9 H 3.392767 2.149544 1.082037 0.000000 10 H 2.151899 1.083141 2.143447 2.477839 0.000000 11 H 1.083352 2.151742 3.389264 4.289379 2.479908 12 H 2.149649 3.393825 3.863419 4.945376 4.289905 13 H 3.380568 3.865732 3.401615 4.292581 4.948856 14 O 4.995143 4.174457 2.792942 2.465104 4.823903 15 C 5.558601 5.413252 4.381208 4.695983 6.335011 16 C 5.852686 6.018690 5.216294 5.729778 6.997975 17 C 6.615809 6.811337 6.119331 6.601526 7.719932 18 C 7.069904 7.049480 6.302157 6.602938 7.838143 19 C 6.831187 6.542544 5.632356 5.730329 7.254728 20 C 6.096271 5.714418 4.637905 4.702551 6.482717 21 H 6.233305 5.617749 4.421056 4.241577 6.280415 22 H 7.460594 7.037147 6.134717 6.081650 7.629175 23 H 7.846937 7.860675 7.201635 7.492696 8.595509 24 H 7.108800 7.479397 6.916647 7.491939 8.405067 25 H 5.805505 6.160714 5.452460 6.091971 7.201219 26 O 6.509571 6.136889 4.864236 4.905432 7.007455 27 H 7.174273 6.919053 5.693893 5.802652 7.830504 28 H 5.099979 5.132534 4.150833 4.644564 6.155919 11 12 13 14 15 11 H 0.000000 12 H 2.476743 0.000000 13 H 4.270816 2.445399 0.000000 14 O 6.054674 5.727391 3.983242 0.000000 15 C 6.556571 5.267463 3.139781 3.337960 0.000000 16 C 6.744545 5.086907 3.143479 4.624524 1.394690 17 C 7.413542 5.856903 4.288286 5.697456 2.420281 18 C 7.873386 6.682598 5.188990 5.774182 2.797079 19 C 7.715914 6.823890 5.188768 4.806485 2.418962 20 C 7.076372 6.176426 4.293194 3.472689 1.397892 21 H 7.241868 6.626050 4.762639 2.886286 2.152314 22 H 8.316722 7.667995 6.142883 5.284180 3.398568 23 H 8.576009 7.443779 6.143326 6.792572 3.880434 24 H 7.814346 6.081734 4.747570 6.676316 3.398929 25 H 6.656852 4.698074 2.733211 4.996549 2.150332 26 O 7.582492 6.389713 4.016193 2.613446 2.444307 27 H 8.229440 6.817721 4.381779 3.562541 2.566176 28 H 6.107876 4.519743 2.080790 3.154719 2.140274 16 17 18 19 20 16 C 0.000000 17 C 1.392444 0.000000 18 C 2.410748 1.390959 0.000000 19 C 2.779638 2.408687 1.393510 0.000000 20 C 2.407523 2.782401 2.412238 1.389717 0.000000 21 H 3.390709 3.866009 3.392865 2.145680 1.083620 22 H 3.863061 3.391410 2.151230 1.083428 2.145074 23 H 3.393389 2.149682 1.083355 2.151655 3.393782 24 H 2.147605 1.083363 2.150177 3.392567 3.865750 25 H 1.084348 2.146901 3.390937 3.863959 3.392086 26 O 3.477507 4.651462 5.010388 4.356460 3.076670 27 H 3.308711 4.402203 4.846131 4.371338 3.271868 28 H 2.590093 3.980255 4.785309 4.558494 3.416000 21 22 23 24 25 21 H 0.000000 22 H 2.467140 0.000000 23 H 4.286768 2.479328 0.000000 24 H 4.949355 4.289413 2.479251 0.000000 25 H 4.289287 4.947385 4.285835 2.467572 0.000000 26 O 2.987414 5.081920 6.059505 5.524839 3.689540 27 H 3.393807 5.143767 5.851212 5.186635 3.457324 28 H 3.776168 5.516566 5.848047 4.649751 2.331229 26 27 28 26 O 0.000000 27 H 0.965378 0.000000 28 H 2.065131 2.334080 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675973 1.235347 -0.894585 2 6 0 0.577572 1.430553 -0.027318 3 6 0 1.634532 0.373443 -0.034252 4 6 0 1.723809 -0.619393 -1.016961 5 6 0 2.745977 -1.560793 -0.974858 6 6 0 3.684331 -1.528225 0.051755 7 6 0 3.602755 -0.545936 1.037453 8 6 0 2.589121 0.398915 0.991351 9 1 0 2.517730 1.167603 1.749524 10 1 0 4.330012 -0.519758 1.839703 11 1 0 4.477784 -2.265133 0.084205 12 1 0 2.809599 -2.318800 -1.745695 13 1 0 1.011632 -0.663396 -1.828934 14 8 0 0.686378 2.418575 0.673441 15 6 0 -1.593767 0.180729 -0.293494 16 6 0 -2.027274 -0.900379 -1.060590 17 6 0 -2.898789 -1.844505 -0.523946 18 6 0 -3.344773 -1.713988 0.787096 19 6 0 -2.918366 -0.634953 1.558931 20 6 0 -2.047752 0.306195 1.022659 21 1 0 -1.722001 1.144961 1.626472 22 1 0 -3.263102 -0.528814 2.580551 23 1 0 -4.022511 -2.447762 1.206506 24 1 0 -3.230372 -2.677943 -1.131489 25 1 0 -1.688076 -1.004450 -2.085249 26 8 0 -1.316548 2.503242 -1.003228 27 1 0 -2.128363 2.376119 -1.509935 28 1 0 -0.359398 0.900769 -1.886808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8196920 0.3727434 0.3149201 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.0391169222 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.54D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630953/Gau-25307.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000425 0.000972 -0.000986 Ang= -0.17 deg. 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. Inv3: Mode=1 IEnd= 14191875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 917 248. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1679 160. Error on total polarization charges = 0.01747 SCF Done: E(RB3LYP) = -691.370166140 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000117642 0.000098399 -0.000063187 2 6 0.000243941 0.000046392 0.000047303 3 6 -0.000199933 -0.000015652 -0.000008570 4 6 -0.000069276 -0.000016786 -0.000032037 5 6 0.000061515 0.000020022 0.000026285 6 6 0.000090094 0.000003517 -0.000016723 7 6 -0.000062546 -0.000012149 0.000033254 8 6 -0.000020026 0.000001245 -0.000068400 9 1 0.000000476 -0.000017152 0.000056269 10 1 -0.000006405 0.000006162 0.000024083 11 1 0.000012946 -0.000012131 0.000023476 12 1 0.000016223 -0.000005125 -0.000015296 13 1 -0.000000754 0.000023085 -0.000043621 14 8 -0.000081796 -0.000051774 0.000052589 15 6 -0.000051446 -0.000058836 0.000098289 16 6 -0.000022116 0.000123431 0.000043685 17 6 0.000007448 -0.000082287 -0.000023451 18 6 0.000056242 -0.000039575 -0.000059955 19 6 -0.000048535 -0.000008774 0.000040067 20 6 0.000046640 0.000076863 -0.000014998 21 1 -0.000039510 -0.000029946 0.000009611 22 1 -0.000018016 -0.000006252 0.000004951 23 1 0.000007072 -0.000022747 0.000000009 24 1 0.000029292 0.000005409 -0.000016353 25 1 0.000027523 -0.000009029 -0.000038610 26 8 -0.000121152 0.000035837 0.000000597 27 1 0.000062489 0.000003665 0.000003228 28 1 -0.000038029 -0.000055811 -0.000062495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243941 RMS 0.000057551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157637 RMS 0.000036634 Search for a local minimum. Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -4.23D-06 DEPred=-2.50D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 1.2000D+00 1.4874D-01 Trust test= 1.69D+00 RLast= 4.96D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00147 0.00199 0.00676 0.01009 0.01422 Eigenvalues --- 0.01672 0.02032 0.02091 0.02107 0.02112 Eigenvalues --- 0.02117 0.02130 0.02134 0.02135 0.02139 Eigenvalues --- 0.02144 0.02145 0.02151 0.02151 0.02152 Eigenvalues --- 0.02168 0.02184 0.04023 0.06257 0.06957 Eigenvalues --- 0.08418 0.15614 0.15950 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16032 Eigenvalues --- 0.16090 0.17008 0.18741 0.19829 0.21997 Eigenvalues --- 0.21999 0.22022 0.22118 0.23494 0.23613 Eigenvalues --- 0.24721 0.25191 0.25520 0.27734 0.29132 Eigenvalues --- 0.30104 0.33344 0.33930 0.35050 0.35184 Eigenvalues --- 0.35185 0.35191 0.35202 0.35213 0.35254 Eigenvalues --- 0.35383 0.35687 0.36133 0.41636 0.41782 Eigenvalues --- 0.41893 0.41986 0.43516 0.45440 0.45594 Eigenvalues --- 0.45754 0.46102 0.46289 0.46366 0.46848 Eigenvalues --- 0.53068 0.55783 0.97177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.54679964D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48481 -0.36479 -0.23460 0.08923 -0.01477 RFO-DIIS coefs: 0.04012 Iteration 1 RMS(Cart)= 0.00838748 RMS(Int)= 0.00001796 Iteration 2 RMS(Cart)= 0.00002968 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90406 0.00007 0.00025 0.00007 0.00033 2.90438 R2 2.87578 0.00004 0.00016 0.00005 0.00021 2.87599 R3 2.69224 0.00006 -0.00052 0.00029 -0.00022 2.69202 R4 2.06721 -0.00004 -0.00014 -0.00002 -0.00015 2.06706 R5 2.82493 -0.00016 0.00019 -0.00043 -0.00024 2.82469 R6 2.29824 0.00009 -0.00018 0.00017 -0.00001 2.29823 R7 2.64522 0.00003 -0.00021 0.00017 -0.00003 2.64519 R8 2.64815 0.00002 -0.00004 0.00006 0.00002 2.64817 R9 2.62722 0.00010 -0.00012 0.00022 0.00010 2.62732 R10 2.04268 0.00005 -0.00016 0.00022 0.00006 2.04274 R11 2.62903 0.00003 -0.00010 0.00011 0.00002 2.62905 R12 2.04651 0.00002 -0.00009 0.00010 0.00001 2.04652 R13 2.63422 0.00010 -0.00013 0.00023 0.00010 2.63432 R14 2.04724 0.00003 -0.00008 0.00011 0.00002 2.04726 R15 2.62006 0.00004 -0.00011 0.00013 0.00002 2.62009 R16 2.04684 0.00002 -0.00010 0.00011 0.00002 2.04686 R17 2.04475 0.00002 -0.00009 0.00011 0.00002 2.04478 R18 2.63558 0.00004 -0.00026 0.00015 -0.00011 2.63547 R19 2.64163 -0.00000 0.00006 0.00000 0.00006 2.64170 R20 2.63134 0.00011 -0.00009 0.00025 0.00016 2.63150 R21 2.04912 0.00002 -0.00011 0.00012 0.00001 2.04913 R22 2.62853 0.00002 -0.00013 0.00010 -0.00003 2.62850 R23 2.04726 0.00003 -0.00009 0.00012 0.00003 2.04729 R24 2.63335 0.00009 -0.00007 0.00021 0.00013 2.63349 R25 2.04724 0.00002 -0.00008 0.00011 0.00002 2.04727 R26 2.62618 0.00005 -0.00018 0.00017 -0.00001 2.62617 R27 2.04738 0.00002 -0.00008 0.00010 0.00002 2.04740 R28 2.04774 0.00003 -0.00011 0.00010 -0.00000 2.04774 R29 1.82430 -0.00000 -0.00016 0.00013 -0.00002 1.82428 A1 1.93592 -0.00013 -0.00063 -0.00061 -0.00124 1.93468 A2 1.87209 0.00004 -0.00018 0.00024 0.00006 1.87215 A3 1.89091 0.00008 -0.00012 0.00087 0.00075 1.89166 A4 1.95594 0.00005 0.00031 0.00013 0.00044 1.95638 A5 1.89741 -0.00000 0.00032 -0.00038 -0.00005 1.89736 A6 1.91043 -0.00003 0.00029 -0.00021 0.00008 1.91051 A7 2.07636 -0.00001 0.00016 -0.00018 -0.00002 2.07634 A8 2.09595 0.00001 -0.00009 0.00009 -0.00000 2.09595 A9 2.11053 -0.00000 -0.00011 0.00010 -0.00001 2.11051 A10 2.15306 -0.00009 0.00001 -0.00023 -0.00022 2.15284 A11 2.05487 0.00009 -0.00008 0.00025 0.00017 2.05504 A12 2.07516 0.00000 0.00007 -0.00002 0.00005 2.07522 A13 2.10123 0.00002 -0.00005 0.00005 0.00000 2.10123 A14 2.11088 -0.00001 -0.00000 -0.00003 -0.00003 2.11084 A15 2.07099 -0.00000 0.00005 -0.00002 0.00003 2.07101 A16 2.09717 -0.00001 0.00000 -0.00003 -0.00002 2.09714 A17 2.08931 0.00000 0.00006 -0.00005 0.00001 2.08932 A18 2.09671 0.00001 -0.00006 0.00008 0.00002 2.09672 A19 2.09303 -0.00002 0.00005 -0.00007 -0.00002 2.09302 A20 2.09460 0.00003 -0.00011 0.00014 0.00003 2.09463 A21 2.09556 -0.00000 0.00006 -0.00007 -0.00001 2.09554 A22 2.09380 0.00002 -0.00006 0.00009 0.00003 2.09384 A23 2.09610 -0.00000 -0.00001 -0.00001 -0.00002 2.09609 A24 2.09328 -0.00001 0.00007 -0.00008 -0.00002 2.09326 A25 2.10594 -0.00000 -0.00002 -0.00003 -0.00005 2.10589 A26 2.07235 0.00005 -0.00011 0.00029 0.00019 2.07254 A27 2.10489 -0.00005 0.00013 -0.00027 -0.00014 2.10475 A28 2.10296 -0.00003 0.00092 -0.00044 0.00049 2.10345 A29 2.10082 0.00004 -0.00093 0.00046 -0.00046 2.10036 A30 2.07885 -0.00001 0.00004 -0.00003 0.00001 2.07886 A31 2.10384 0.00001 -0.00007 0.00004 -0.00003 2.10381 A32 2.09082 0.00004 0.00019 0.00010 0.00029 2.09111 A33 2.08851 -0.00005 -0.00013 -0.00013 -0.00026 2.08825 A34 2.09476 0.00000 0.00006 -0.00000 0.00006 2.09482 A35 2.09100 -0.00001 0.00004 -0.00010 -0.00006 2.09093 A36 2.09743 0.00001 -0.00010 0.00010 0.00000 2.09743 A37 2.09047 -0.00003 0.00002 -0.00009 -0.00007 2.09040 A38 2.09662 0.00002 -0.00004 0.00008 0.00004 2.09666 A39 2.09609 0.00001 0.00003 0.00001 0.00003 2.09612 A40 2.09712 0.00001 -0.00006 0.00007 0.00001 2.09712 A41 2.09529 0.00000 -0.00007 0.00006 -0.00001 2.09528 A42 2.09078 -0.00002 0.00013 -0.00013 0.00001 2.09078 A43 2.10133 0.00002 0.00002 0.00001 0.00003 2.10136 A44 2.09034 0.00003 -0.00032 0.00022 -0.00009 2.09024 A45 2.09151 -0.00005 0.00030 -0.00024 0.00007 2.09158 A46 1.87648 -0.00010 0.00044 -0.00059 -0.00015 1.87633 D1 1.27946 -0.00003 0.00259 0.00001 0.00260 1.28206 D2 -1.83409 0.00002 0.00411 -0.00006 0.00405 -1.83005 D3 -2.86253 -0.00002 0.00247 -0.00005 0.00242 -2.86011 D4 0.30711 0.00003 0.00399 -0.00013 0.00386 0.31097 D5 -0.80182 0.00001 0.00264 0.00029 0.00294 -0.79888 D6 2.36782 0.00005 0.00417 0.00022 0.00438 2.37220 D7 -2.21164 -0.00000 0.00866 -0.00011 0.00855 -2.20309 D8 0.96582 -0.00000 0.00757 -0.00004 0.00753 0.97335 D9 1.97971 0.00000 0.00911 -0.00007 0.00903 1.98874 D10 -1.12601 0.00000 0.00802 -0.00001 0.00801 -1.11800 D11 -0.13428 0.00002 0.00833 0.00036 0.00869 -0.12559 D12 3.04319 0.00002 0.00724 0.00043 0.00767 3.05086 D13 -3.09248 0.00005 -0.00676 0.00071 -0.00605 -3.09853 D14 -0.96373 -0.00005 -0.00747 0.00019 -0.00728 -0.97102 D15 1.14273 -0.00005 -0.00667 -0.00034 -0.00701 1.13572 D16 0.28824 0.00003 0.00398 0.00003 0.00401 0.29225 D17 -2.86814 0.00003 0.00359 0.00036 0.00395 -2.86419 D18 -2.88164 -0.00001 0.00245 0.00011 0.00256 -2.87908 D19 0.24516 -0.00001 0.00205 0.00044 0.00249 0.24766 D20 3.12376 0.00000 -0.00029 0.00014 -0.00015 3.12361 D21 -0.00319 0.00001 -0.00001 0.00019 0.00018 -0.00301 D22 -0.00288 -0.00000 0.00011 -0.00020 -0.00008 -0.00296 D23 -3.12983 0.00000 0.00039 -0.00015 0.00024 -3.12958 D24 -3.13231 0.00000 0.00018 -0.00014 0.00004 -3.13227 D25 0.01394 0.00000 0.00024 -0.00016 0.00008 0.01402 D26 -0.00483 0.00000 -0.00019 0.00017 -0.00002 -0.00485 D27 3.14142 0.00000 -0.00014 0.00016 0.00002 3.14143 D28 0.00763 0.00000 0.00004 0.00012 0.00017 0.00780 D29 -3.13225 -0.00000 0.00011 -0.00009 0.00003 -3.13222 D30 3.13491 -0.00000 -0.00023 0.00008 -0.00015 3.13476 D31 -0.00497 -0.00001 -0.00016 -0.00013 -0.00029 -0.00527 D32 -0.00469 -0.00000 -0.00012 -0.00002 -0.00014 -0.00484 D33 3.13777 -0.00000 0.00002 -0.00020 -0.00019 3.13758 D34 3.13519 0.00000 -0.00019 0.00019 -0.00000 3.13518 D35 -0.00554 0.00000 -0.00005 0.00001 -0.00004 -0.00558 D36 -0.00299 0.00000 0.00004 -0.00001 0.00004 -0.00295 D37 3.13832 0.00000 -0.00003 0.00014 0.00011 3.13843 D38 3.13774 0.00000 -0.00010 0.00017 0.00008 3.13782 D39 -0.00414 0.00001 -0.00017 0.00032 0.00015 -0.00399 D40 0.00778 -0.00000 0.00012 -0.00007 0.00005 0.00782 D41 -3.13856 -0.00000 0.00006 -0.00005 0.00001 -3.13855 D42 -3.13353 -0.00000 0.00019 -0.00021 -0.00002 -3.13356 D43 0.00332 -0.00000 0.00013 -0.00020 -0.00006 0.00325 D44 -3.10805 -0.00001 -0.00110 -0.00014 -0.00123 -3.10929 D45 0.02730 -0.00001 -0.00145 0.00024 -0.00122 0.02608 D46 -0.00188 -0.00001 -0.00005 -0.00019 -0.00024 -0.00212 D47 3.13347 -0.00001 -0.00040 0.00018 -0.00022 3.13325 D48 3.10724 0.00001 0.00107 -0.00001 0.00105 3.10830 D49 -0.02957 0.00001 0.00114 -0.00003 0.00112 -0.02845 D50 0.00103 0.00001 -0.00002 0.00006 0.00004 0.00107 D51 -3.13578 0.00001 0.00005 0.00005 0.00010 -3.13568 D52 0.00034 0.00001 0.00005 0.00016 0.00020 0.00054 D53 3.13828 0.00001 -0.00017 0.00027 0.00010 3.13838 D54 -3.13502 0.00000 0.00040 -0.00022 0.00018 -3.13484 D55 0.00291 0.00000 0.00018 -0.00010 0.00009 0.00300 D56 0.00207 0.00000 0.00002 0.00001 0.00003 0.00210 D57 -3.14113 0.00000 -0.00020 0.00014 -0.00006 -3.14119 D58 -3.13585 0.00000 0.00024 -0.00010 0.00013 -3.13572 D59 0.00413 0.00000 0.00002 0.00003 0.00004 0.00418 D60 -0.00292 -0.00001 -0.00009 -0.00014 -0.00023 -0.00315 D61 3.14138 -0.00001 -0.00012 -0.00005 -0.00017 3.14121 D62 3.14028 -0.00001 0.00013 -0.00028 -0.00014 3.14014 D63 0.00139 -0.00001 0.00010 -0.00018 -0.00008 0.00131 D64 0.00137 0.00000 0.00009 0.00011 0.00020 0.00156 D65 3.13817 -0.00000 0.00001 0.00012 0.00013 3.13831 D66 3.14026 0.00000 0.00012 0.00001 0.00013 3.14039 D67 -0.00612 -0.00000 0.00004 0.00003 0.00007 -0.00605 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.029472 0.001800 NO RMS Displacement 0.008390 0.001200 NO Predicted change in Energy=-7.623877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025990 0.074145 -0.055971 2 6 0 -0.042625 0.201662 1.475572 3 6 0 1.238749 0.044426 2.229014 4 6 0 2.500011 0.123129 1.627031 5 6 0 3.653717 -0.011443 2.391120 6 6 0 3.562485 -0.235059 3.761230 7 6 0 2.311369 -0.318638 4.370345 8 6 0 1.160322 -0.175366 3.610796 9 1 0 0.184092 -0.235625 4.073584 10 1 0 2.236980 -0.495580 5.436353 11 1 0 4.462956 -0.343277 4.353781 12 1 0 4.623950 0.060015 1.915341 13 1 0 2.599093 0.302686 0.565689 14 8 0 -1.091312 0.396532 2.059826 15 6 0 0.150580 -1.377747 -0.476737 16 6 0 1.171690 -1.741659 -1.354178 17 6 0 1.310079 -3.063574 -1.769536 18 6 0 0.425689 -4.033757 -1.309837 19 6 0 -0.599135 -3.677266 -0.435356 20 6 0 -0.735559 -2.357956 -0.020508 21 1 0 -1.536164 -2.085901 0.657167 22 1 0 -1.290767 -4.429227 -0.074748 23 1 0 0.531998 -5.062768 -1.631575 24 1 0 2.105823 -3.332471 -2.453784 25 1 0 1.860711 -0.989131 -1.721293 26 8 0 -1.246335 0.627512 -0.539608 27 1 0 -1.256996 0.513757 -1.498189 28 1 0 0.816156 0.656100 -0.441470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536933 0.000000 3 C 2.611820 1.494763 0.000000 4 C 3.035717 2.548353 1.399772 0.000000 5 C 4.419935 3.813999 2.421048 1.390316 0.000000 6 C 5.248217 4.290894 2.797418 2.410800 1.391232 7 C 5.020936 3.767189 2.422319 2.785053 2.411141 8 C 3.861964 2.479598 1.401349 2.412300 2.780557 9 H 4.146482 2.644293 2.143168 3.387892 3.862543 10 H 5.967516 4.622827 3.402220 3.868194 3.393372 11 H 6.306409 5.374133 3.880781 3.392028 2.148724 12 H 5.050566 4.689391 3.399739 2.144347 1.082971 13 H 2.707352 2.795848 2.164228 1.080974 2.131457 14 O 2.390699 1.216171 2.362581 3.627625 4.774045 15 C 1.521910 2.518605 3.244653 3.492605 4.728991 16 C 2.533164 3.641228 4.004230 3.758919 4.814703 17 C 3.816630 4.798156 5.064894 4.807045 5.667381 18 C 4.318686 5.090834 5.460413 5.496153 6.347933 19 C 3.813858 4.359752 4.932310 5.319883 6.286015 20 C 2.533744 3.044677 3.837926 4.397622 5.530626 21 H 2.730383 2.851910 3.835249 4.702251 5.851909 22 H 4.677646 5.040485 5.631993 6.163603 7.074267 23 H 5.402014 6.139933 6.441046 6.433126 7.172384 24 H 4.679655 5.704890 5.838137 5.361866 6.074398 25 H 2.731939 3.906485 4.130375 3.585680 4.591589 26 O 1.424557 2.385628 3.765754 4.357045 5.745254 27 H 1.946440 3.227284 4.510106 4.902519 6.286308 28 H 1.093842 2.149202 2.772042 2.719949 4.064596 6 7 8 9 10 6 C 0.000000 7 C 1.394022 0.000000 8 C 2.407609 1.386489 0.000000 9 H 3.392802 2.149481 1.082049 0.000000 10 H 2.151946 1.083150 2.143453 2.477715 0.000000 11 H 1.083363 2.151792 3.389338 4.289380 2.479945 12 H 2.149671 3.393886 3.863508 4.945479 4.289970 13 H 3.380647 3.865778 3.401657 4.292707 4.948911 14 O 4.995149 4.174711 2.793283 2.466070 4.824348 15 C 5.559424 5.411555 4.378723 4.691586 6.332134 16 C 5.844069 6.007830 5.206185 5.718748 6.985618 17 C 6.607814 6.799662 6.108367 6.588414 7.705750 18 C 7.070029 7.044315 6.295990 6.592829 7.830106 19 C 6.839532 6.545700 5.632969 5.726157 7.255594 20 C 6.105851 5.720330 4.641598 4.702301 6.487046 21 H 6.249563 5.631556 4.432280 4.249082 6.293358 22 H 7.473943 7.044940 6.138926 6.080309 7.634842 23 H 7.846845 7.854679 7.194717 7.481389 8.586139 24 H 7.095226 7.462854 6.902204 7.475964 8.385668 25 H 5.789881 6.144975 5.439111 6.079426 7.184502 26 O 6.508916 6.136783 4.864408 4.906390 7.007634 27 H 7.172839 6.918512 5.693860 5.803702 7.830358 28 H 5.098939 5.132187 4.150981 4.645470 6.155803 11 12 13 14 15 11 H 0.000000 12 H 2.476803 0.000000 13 H 4.270936 2.445505 0.000000 14 O 6.054704 5.726984 3.982505 0.000000 15 C 6.557485 5.272593 3.147336 3.335342 0.000000 16 C 6.735629 5.084671 3.146858 4.620439 1.394633 17 C 7.405111 5.858060 4.294944 5.692366 2.420286 18 C 7.873737 6.692245 5.200578 5.769175 2.797165 19 C 7.725030 6.839128 5.202958 4.802500 2.419003 20 C 7.086459 6.190189 4.306106 3.470093 1.397926 21 H 7.258866 6.643416 4.776408 2.885795 2.152284 22 H 8.331398 7.687499 6.158910 5.280543 3.398619 23 H 8.576160 7.454368 6.155400 6.787160 3.880530 24 H 7.799635 6.077762 4.751305 6.670818 3.398918 25 H 6.640432 4.686289 2.728422 4.993131 2.150463 26 O 7.581800 6.388198 4.014289 2.614276 2.444665 27 H 8.227874 6.814954 4.378764 3.563799 2.569518 28 H 6.106745 4.517651 2.078013 3.156310 2.140273 16 17 18 19 20 16 C 0.000000 17 C 1.392528 0.000000 18 C 2.410849 1.390943 0.000000 19 C 2.779682 2.408683 1.393581 0.000000 20 C 2.407508 2.782379 2.412297 1.389709 0.000000 21 H 3.390647 3.865985 3.392951 2.145711 1.083617 22 H 3.863115 3.391418 2.151294 1.083438 2.145079 23 H 3.393512 2.149702 1.083366 2.151748 3.393855 24 H 2.147655 1.083378 2.150178 3.392599 3.865743 25 H 1.084353 2.146821 3.390919 3.864007 3.392193 26 O 3.481859 4.655330 5.011621 4.354406 3.073007 27 H 3.317553 4.411440 4.852503 4.373451 3.271417 28 H 2.590113 3.980414 4.785528 4.558635 3.416074 21 22 23 24 25 21 H 0.000000 22 H 2.467205 0.000000 23 H 4.286885 2.479427 0.000000 24 H 4.949346 4.289465 2.479290 0.000000 25 H 4.289375 4.947443 4.285796 2.467361 0.000000 26 O 2.979745 5.078256 6.060871 5.530145 3.696437 27 H 3.388468 5.143969 5.857980 5.197613 3.468219 28 H 3.776107 5.516717 5.848294 4.649876 2.331486 26 27 28 26 O 0.000000 27 H 0.965366 0.000000 28 H 2.065022 2.331282 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676248 1.234026 -0.896817 2 6 0 0.575281 1.430194 -0.026555 3 6 0 1.633957 0.374977 -0.032761 4 6 0 1.729493 -0.613397 -1.019346 5 6 0 2.753063 -1.553319 -0.976554 6 6 0 3.686421 -1.523783 0.054706 7 6 0 3.598525 -0.545901 1.044312 8 6 0 2.583603 0.397548 0.997502 9 1 0 2.507486 1.162745 1.758757 10 1 0 4.321935 -0.522040 1.850118 11 1 0 4.480871 -2.259602 0.087806 12 1 0 2.821581 -2.307839 -1.750396 13 1 0 1.021338 -0.654823 -1.835008 14 8 0 0.680244 2.416679 0.676938 15 6 0 -1.594099 0.179308 -0.295710 16 6 0 -2.017599 -0.908772 -1.058423 17 6 0 -2.887994 -1.853633 -0.521036 18 6 0 -3.343016 -1.716699 0.786223 19 6 0 -2.926787 -0.630424 1.553574 20 6 0 -2.057153 0.311262 1.016680 21 1 0 -1.739223 1.155564 1.616930 22 1 0 -3.278683 -0.519129 2.572211 23 1 0 -4.019905 -2.450976 1.206152 24 1 0 -3.211683 -2.692623 -1.125213 25 1 0 -1.671644 -1.018106 -2.080276 26 8 0 -1.317002 2.501498 -1.007775 27 1 0 -2.124691 2.374618 -1.521069 28 1 0 -0.358012 0.898468 -1.888087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8195440 0.3727567 0.3150210 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.0401739323 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.54D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630953/Gau-25307.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000325 0.000784 -0.000639 Ang= 0.12 deg. 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. Inv3: Mode=1 IEnd= 14309568. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 4.81D-15 for 1755 184. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 880 244. Error on total polarization charges = 0.01746 SCF Done: E(RB3LYP) = -691.370167396 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000153825 0.000098482 -0.000009595 2 6 0.000207936 -0.000020716 -0.000010778 3 6 -0.000159514 -0.000012788 -0.000019812 4 6 -0.000020055 -0.000006088 -0.000015128 5 6 0.000038322 0.000006640 0.000021030 6 6 0.000060764 0.000003653 -0.000019458 7 6 -0.000042377 -0.000006601 0.000020291 8 6 -0.000002282 0.000005798 -0.000046661 9 1 -0.000000045 -0.000013854 0.000037066 10 1 -0.000004943 0.000001750 0.000016463 11 1 0.000006501 -0.000006655 0.000018284 12 1 0.000011383 -0.000000949 -0.000012291 13 1 0.000004562 0.000013359 -0.000012650 14 8 -0.000091405 -0.000007639 0.000031171 15 6 -0.000093440 -0.000061296 0.000098706 16 6 0.000003189 0.000073005 0.000015991 17 6 0.000003918 -0.000049652 -0.000018271 18 6 0.000029452 -0.000020312 -0.000037889 19 6 -0.000018632 -0.000017629 0.000020280 20 6 0.000052182 0.000063664 -0.000016140 21 1 -0.000026644 -0.000025576 0.000008948 22 1 -0.000014084 -0.000002494 0.000003846 23 1 0.000004266 -0.000015301 0.000001297 24 1 0.000020914 0.000007938 -0.000012538 25 1 0.000019989 -0.000001368 -0.000024234 26 8 -0.000140934 0.000049061 0.000010443 27 1 0.000032524 -0.000012576 -0.000011417 28 1 -0.000035371 -0.000041855 -0.000036952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207936 RMS 0.000048776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106067 RMS 0.000027222 Search for a local minimum. Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.26D-06 DEPred=-7.62D-07 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 1.2000D+00 7.7918D-02 Trust test= 1.65D+00 RLast= 2.60D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00119 0.00199 0.00672 0.01016 0.01423 Eigenvalues --- 0.01674 0.02030 0.02089 0.02102 0.02112 Eigenvalues --- 0.02118 0.02123 0.02130 0.02135 0.02138 Eigenvalues --- 0.02142 0.02145 0.02148 0.02152 0.02153 Eigenvalues --- 0.02157 0.02172 0.03940 0.06264 0.06974 Eigenvalues --- 0.08354 0.15624 0.15836 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16026 Eigenvalues --- 0.16061 0.16773 0.18006 0.19422 0.21996 Eigenvalues --- 0.21999 0.22029 0.22048 0.23462 0.23531 Eigenvalues --- 0.24651 0.25073 0.25882 0.27670 0.29995 Eigenvalues --- 0.30380 0.32878 0.33865 0.35049 0.35185 Eigenvalues --- 0.35186 0.35191 0.35202 0.35213 0.35260 Eigenvalues --- 0.35382 0.35813 0.35906 0.41675 0.41740 Eigenvalues --- 0.41889 0.42114 0.43730 0.45436 0.45615 Eigenvalues --- 0.45769 0.46092 0.46265 0.46319 0.46820 Eigenvalues --- 0.53433 0.53561 0.97401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-6.09878634D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46979 -0.31212 -0.65067 0.52450 -0.04426 RFO-DIIS coefs: 0.01897 -0.00621 Iteration 1 RMS(Cart)= 0.00270640 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90438 -0.00000 0.00001 0.00001 0.00003 2.90441 R2 2.87599 0.00003 0.00010 0.00010 0.00020 2.87620 R3 2.69202 0.00011 0.00017 0.00012 0.00028 2.69231 R4 2.06706 -0.00004 -0.00010 -0.00007 -0.00018 2.06689 R5 2.82469 -0.00010 -0.00030 -0.00013 -0.00043 2.82426 R6 2.29823 0.00009 0.00005 0.00006 0.00011 2.29834 R7 2.64519 0.00004 0.00009 -0.00002 0.00007 2.64525 R8 2.64817 0.00001 0.00001 -0.00000 0.00000 2.64817 R9 2.62732 0.00006 0.00015 -0.00003 0.00013 2.62744 R10 2.04274 0.00002 0.00008 -0.00004 0.00005 2.04279 R11 2.62905 0.00002 0.00003 -0.00002 0.00001 2.62906 R12 2.04652 0.00002 0.00005 -0.00001 0.00003 2.04655 R13 2.63432 0.00006 0.00016 -0.00004 0.00013 2.63445 R14 2.04726 0.00002 0.00004 -0.00001 0.00003 2.04729 R15 2.62009 0.00002 0.00003 -0.00001 0.00002 2.62010 R16 2.04686 0.00002 0.00005 -0.00001 0.00003 2.04689 R17 2.04478 0.00002 0.00005 -0.00001 0.00004 2.04481 R18 2.63547 0.00005 0.00003 0.00003 0.00006 2.63554 R19 2.64170 -0.00002 -0.00001 -0.00007 -0.00008 2.64162 R20 2.63150 0.00007 0.00018 -0.00002 0.00016 2.63165 R21 2.04913 0.00002 0.00006 -0.00001 0.00004 2.04917 R22 2.62850 0.00001 0.00002 -0.00003 -0.00000 2.62850 R23 2.04729 0.00002 0.00005 -0.00001 0.00005 2.04734 R24 2.63349 0.00005 0.00014 -0.00002 0.00012 2.63360 R25 2.04727 0.00001 0.00004 -0.00001 0.00003 2.04729 R26 2.62617 0.00004 0.00007 -0.00000 0.00007 2.62624 R27 2.04740 0.00001 0.00004 -0.00001 0.00003 2.04743 R28 2.04774 0.00002 0.00005 -0.00000 0.00004 2.04778 R29 1.82428 0.00001 0.00002 0.00000 0.00003 1.82430 A1 1.93468 -0.00008 -0.00070 -0.00010 -0.00080 1.93388 A2 1.87215 0.00001 -0.00002 0.00005 0.00003 1.87218 A3 1.89166 0.00006 0.00063 0.00024 0.00087 1.89253 A4 1.95638 0.00003 0.00013 -0.00005 0.00008 1.95646 A5 1.89736 -0.00001 -0.00008 -0.00007 -0.00015 1.89722 A6 1.91051 -0.00001 0.00007 -0.00007 0.00001 1.91052 A7 2.07634 0.00007 0.00002 0.00021 0.00023 2.07656 A8 2.09595 -0.00005 -0.00015 -0.00006 -0.00021 2.09574 A9 2.11051 -0.00001 0.00010 -0.00015 -0.00004 2.11047 A10 2.15284 -0.00000 -0.00015 0.00005 -0.00010 2.15273 A11 2.05504 0.00002 0.00019 -0.00001 0.00019 2.05523 A12 2.07522 -0.00002 -0.00004 -0.00005 -0.00008 2.07513 A13 2.10123 0.00002 0.00008 0.00000 0.00008 2.10131 A14 2.11084 -0.00000 -0.00003 0.00000 -0.00002 2.11082 A15 2.07101 -0.00001 -0.00005 -0.00001 -0.00006 2.07095 A16 2.09714 -0.00001 -0.00005 0.00003 -0.00002 2.09712 A17 2.08932 -0.00000 0.00002 -0.00006 -0.00004 2.08928 A18 2.09672 0.00001 0.00003 0.00003 0.00006 2.09679 A19 2.09302 -0.00002 -0.00006 -0.00002 -0.00008 2.09294 A20 2.09463 0.00002 0.00008 0.00007 0.00015 2.09477 A21 2.09554 -0.00000 -0.00003 -0.00004 -0.00007 2.09547 A22 2.09384 0.00001 0.00008 -0.00001 0.00007 2.09390 A23 2.09609 -0.00000 -0.00001 0.00000 -0.00000 2.09608 A24 2.09326 -0.00001 -0.00007 0.00001 -0.00006 2.09320 A25 2.10589 0.00001 -0.00001 0.00005 0.00003 2.10592 A26 2.07254 0.00003 0.00027 0.00002 0.00029 2.07283 A27 2.10475 -0.00004 -0.00026 -0.00007 -0.00033 2.10443 A28 2.10345 -0.00006 -0.00008 -0.00014 -0.00022 2.10323 A29 2.10036 0.00007 0.00013 0.00016 0.00029 2.10065 A30 2.07886 -0.00001 -0.00004 -0.00002 -0.00006 2.07880 A31 2.10381 0.00001 0.00001 0.00004 0.00005 2.10386 A32 2.09111 0.00002 0.00021 -0.00000 0.00021 2.09132 A33 2.08825 -0.00003 -0.00022 -0.00003 -0.00026 2.08799 A34 2.09482 -0.00000 0.00003 -0.00003 0.00001 2.09482 A35 2.09093 -0.00001 -0.00008 -0.00003 -0.00011 2.09083 A36 2.09743 0.00001 0.00004 0.00005 0.00010 2.09753 A37 2.09040 -0.00002 -0.00008 -0.00001 -0.00009 2.09031 A38 2.09666 0.00001 0.00006 0.00003 0.00009 2.09675 A39 2.09612 0.00000 0.00002 -0.00002 0.00000 2.09612 A40 2.09712 0.00001 0.00002 0.00004 0.00006 2.09718 A41 2.09528 0.00000 0.00002 0.00002 0.00005 2.09532 A42 2.09078 -0.00002 -0.00005 -0.00006 -0.00010 2.09068 A43 2.10136 0.00001 0.00005 -0.00001 0.00004 2.10140 A44 2.09024 0.00003 0.00016 0.00006 0.00022 2.09047 A45 2.09158 -0.00004 -0.00021 -0.00005 -0.00027 2.09131 A46 1.87633 -0.00006 -0.00027 -0.00014 -0.00041 1.87592 D1 1.28206 -0.00002 -0.00068 0.00004 -0.00064 1.28142 D2 -1.83005 0.00001 0.00047 -0.00001 0.00046 -1.82958 D3 -2.86011 -0.00003 -0.00097 -0.00004 -0.00101 -2.86112 D4 0.31097 -0.00000 0.00019 -0.00009 0.00009 0.31107 D5 -0.79888 -0.00000 -0.00056 0.00003 -0.00053 -0.79941 D6 2.37220 0.00002 0.00060 -0.00002 0.00058 2.37278 D7 -2.20309 -0.00002 0.00155 -0.00012 0.00143 -2.20166 D8 0.97335 -0.00002 0.00113 -0.00002 0.00111 0.97447 D9 1.98874 0.00001 0.00197 -0.00009 0.00188 1.99063 D10 -1.11800 0.00001 0.00155 0.00002 0.00157 -1.11643 D11 -0.12559 0.00001 0.00185 0.00007 0.00192 -0.12366 D12 3.05086 0.00001 0.00143 0.00018 0.00161 3.05247 D13 -3.09853 0.00005 -0.00184 0.00020 -0.00165 -3.10017 D14 -0.97102 -0.00003 -0.00265 0.00008 -0.00257 -0.97359 D15 1.13572 -0.00003 -0.00262 -0.00008 -0.00270 1.13302 D16 0.29225 0.00002 0.00301 0.00015 0.00315 0.29541 D17 -2.86419 0.00002 0.00310 -0.00009 0.00301 -2.86119 D18 -2.87908 -0.00001 0.00184 0.00020 0.00204 -2.87704 D19 0.24766 -0.00001 0.00193 -0.00004 0.00189 0.24955 D20 3.12361 0.00000 0.00007 -0.00014 -0.00007 3.12354 D21 -0.00301 0.00000 0.00043 -0.00024 0.00019 -0.00281 D22 -0.00296 0.00000 -0.00002 0.00010 0.00008 -0.00288 D23 -3.12958 0.00000 0.00035 -0.00000 0.00034 -3.12924 D24 -3.13227 -0.00000 -0.00012 0.00016 0.00004 -3.13223 D25 0.01402 0.00000 0.00000 0.00018 0.00018 0.01419 D26 -0.00485 0.00000 -0.00004 -0.00006 -0.00010 -0.00495 D27 3.14143 0.00000 0.00008 -0.00004 0.00004 3.14147 D28 0.00780 0.00000 0.00009 -0.00006 0.00003 0.00783 D29 -3.13222 -0.00000 -0.00006 -0.00001 -0.00007 -3.13230 D30 3.13476 -0.00000 -0.00026 0.00004 -0.00022 3.13454 D31 -0.00527 -0.00001 -0.00042 0.00009 -0.00033 -0.00560 D32 -0.00484 -0.00000 -0.00011 -0.00002 -0.00012 -0.00496 D33 3.13758 -0.00000 -0.00017 0.00003 -0.00014 3.13744 D34 3.13518 0.00000 0.00005 -0.00007 -0.00002 3.13517 D35 -0.00558 0.00000 -0.00002 -0.00002 -0.00003 -0.00562 D36 -0.00295 0.00000 0.00005 0.00006 0.00011 -0.00284 D37 3.13843 0.00000 0.00015 -0.00000 0.00015 3.13858 D38 3.13782 0.00000 0.00011 0.00001 0.00012 3.13794 D39 -0.00399 0.00000 0.00022 -0.00005 0.00016 -0.00383 D40 0.00782 -0.00000 0.00003 -0.00002 0.00001 0.00783 D41 -3.13855 -0.00000 -0.00009 -0.00004 -0.00013 -3.13868 D42 -3.13356 -0.00000 -0.00008 0.00004 -0.00003 -3.13359 D43 0.00325 -0.00000 -0.00020 0.00003 -0.00017 0.00308 D44 -3.10929 -0.00001 -0.00034 -0.00016 -0.00051 -3.10979 D45 0.02608 -0.00001 -0.00040 -0.00007 -0.00047 0.02561 D46 -0.00212 -0.00000 0.00007 -0.00026 -0.00019 -0.00231 D47 3.13325 -0.00000 0.00002 -0.00017 -0.00016 3.13309 D48 3.10830 0.00000 0.00033 0.00009 0.00042 3.10872 D49 -0.02845 0.00000 0.00042 0.00005 0.00047 -0.02798 D50 0.00107 0.00000 -0.00008 0.00019 0.00012 0.00118 D51 -3.13568 0.00000 0.00001 0.00015 0.00016 -3.13552 D52 0.00054 0.00000 -0.00004 0.00015 0.00011 0.00065 D53 3.13838 0.00000 0.00009 0.00004 0.00012 3.13850 D54 -3.13484 0.00000 0.00002 0.00006 0.00008 -3.13476 D55 0.00300 0.00000 0.00014 -0.00005 0.00009 0.00309 D56 0.00210 0.00000 0.00001 0.00004 0.00004 0.00215 D57 -3.14119 0.00000 0.00022 -0.00013 0.00009 -3.14110 D58 -3.13572 -0.00000 -0.00012 0.00015 0.00003 -3.13569 D59 0.00418 0.00000 0.00009 -0.00002 0.00008 0.00425 D60 -0.00315 -0.00000 -0.00001 -0.00011 -0.00012 -0.00327 D61 3.14121 -0.00000 -0.00008 -0.00011 -0.00018 3.14103 D62 3.14014 -0.00000 -0.00022 0.00006 -0.00016 3.13997 D63 0.00131 -0.00000 -0.00029 0.00006 -0.00023 0.00108 D64 0.00156 -0.00000 0.00004 -0.00001 0.00004 0.00160 D65 3.13831 -0.00000 -0.00004 0.00003 -0.00001 3.13830 D66 3.14039 0.00000 0.00011 -0.00001 0.00010 3.14050 D67 -0.00605 0.00000 0.00003 0.00003 0.00006 -0.00599 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012445 0.001800 NO RMS Displacement 0.002707 0.001200 NO Predicted change in Energy=-2.546707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026254 0.075166 -0.056900 2 6 0 -0.042409 0.202826 1.474652 3 6 0 1.238683 0.044812 2.227957 4 6 0 2.500023 0.126219 1.626416 5 6 0 3.653819 -0.009191 2.390342 6 6 0 3.562607 -0.236390 3.759870 7 6 0 2.311380 -0.322569 4.368549 8 6 0 1.160303 -0.178445 3.609186 9 1 0 0.184195 -0.240887 4.071988 10 1 0 2.236930 -0.502166 5.434127 11 1 0 4.463022 -0.345402 4.352392 12 1 0 4.624034 0.064331 1.914803 13 1 0 2.599129 0.308790 0.565566 14 8 0 -1.091146 0.397358 2.059053 15 6 0 0.150126 -1.377213 -0.476447 16 6 0 1.172188 -1.741960 -1.352486 17 6 0 1.311091 -3.064333 -1.766494 18 6 0 0.426189 -4.034115 -1.306942 19 6 0 -0.599699 -3.676702 -0.433987 20 6 0 -0.736551 -2.356986 -0.020451 21 1 0 -1.538077 -2.084554 0.656018 22 1 0 -1.291920 -4.428223 -0.073550 23 1 0 0.532870 -5.063473 -1.627500 24 1 0 2.107698 -3.333742 -2.449575 25 1 0 1.861727 -0.989923 -1.719701 26 8 0 -1.247040 0.628179 -0.540271 27 1 0 -1.256936 0.515486 -1.499000 28 1 0 0.815584 0.656624 -0.443557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536948 0.000000 3 C 2.611812 1.494535 0.000000 4 C 3.036155 2.548110 1.399807 0.000000 5 C 4.420300 3.813862 2.421192 1.390383 0.000000 6 C 5.248307 4.290836 2.797581 2.410850 1.391239 7 C 5.020690 3.767095 2.422351 2.785012 2.411151 8 C 3.861661 2.479541 1.401350 2.412270 2.780620 9 H 4.146311 2.644691 2.143367 3.388016 3.862630 10 H 5.967135 4.622754 3.402236 3.868172 3.393409 11 H 6.306531 5.374091 3.880960 3.392158 2.148834 12 H 5.051031 4.689201 3.399861 2.144393 1.082987 13 H 2.708262 2.795602 2.164265 1.080998 2.131500 14 O 2.390619 1.216230 2.362397 3.627283 4.773859 15 C 1.522017 2.518011 3.243595 3.493473 4.729253 16 C 2.533132 3.640075 4.002068 3.758603 4.813496 17 C 3.816760 4.797011 5.062377 4.806768 5.665824 18 C 4.318970 5.090041 5.458324 5.496704 6.347245 19 C 3.814125 4.359382 4.931050 5.321254 6.286485 20 C 2.534012 3.044635 3.837385 4.399306 5.531675 21 H 2.730980 2.852944 3.836090 4.704831 5.854126 22 H 4.677895 5.040319 5.631068 6.165359 7.075235 23 H 5.402316 6.139071 6.438734 6.433549 7.171411 24 H 4.679669 5.703493 5.835163 5.360872 6.071897 25 H 2.731995 3.905416 4.128300 3.584647 4.589759 26 O 1.424707 2.385786 3.765929 4.357405 5.745708 27 H 1.946307 3.227296 4.509973 4.902499 6.286318 28 H 1.093749 2.149792 2.773141 2.720928 4.065695 6 7 8 9 10 6 C 0.000000 7 C 1.394090 0.000000 8 C 2.407722 1.386499 0.000000 9 H 3.392803 2.149311 1.082069 0.000000 10 H 2.152021 1.083169 2.143439 2.477380 0.000000 11 H 1.083380 2.151823 3.389421 4.289278 2.479961 12 H 2.149728 3.393955 3.863587 4.945582 4.290085 13 H 3.380694 3.865759 3.401653 4.292907 4.948912 14 O 4.995181 4.174835 2.793472 2.466933 4.824558 15 C 5.558137 5.409000 4.376060 4.688354 6.328929 16 C 5.840979 6.003555 5.202203 5.714392 6.980608 17 C 6.603582 6.793865 6.103198 6.582524 7.698755 18 C 7.066288 7.038517 6.290742 6.586352 7.822753 19 C 6.837323 6.541326 5.628735 5.720413 7.249752 20 C 6.104959 5.717697 4.638790 4.698267 6.483393 21 H 6.250327 5.630790 4.431220 4.246666 6.291658 22 H 7.472149 7.040767 6.134864 6.074387 7.628972 23 H 7.842435 7.848049 7.188884 7.474160 8.577641 24 H 7.089962 7.456237 6.896524 7.469699 8.377786 25 H 5.786753 6.141200 5.435764 6.076087 7.180247 26 O 6.509332 6.137002 4.864560 4.906796 7.007794 27 H 7.172798 6.918335 5.693695 5.803867 7.830133 28 H 5.100236 5.133477 4.152216 4.646969 6.157125 11 12 13 14 15 11 H 0.000000 12 H 2.477024 0.000000 13 H 4.271079 2.445494 0.000000 14 O 6.054740 5.726692 3.982019 0.000000 15 C 6.556172 5.273707 3.150558 3.334459 0.000000 16 C 6.732429 5.084595 3.149708 4.619303 1.394667 17 C 7.400542 5.857993 4.298314 5.691120 2.420420 18 C 7.869605 6.693191 5.204689 5.768030 2.797331 19 C 7.722573 6.841018 5.207280 4.801534 2.419027 20 C 7.085463 6.192242 4.310052 3.469363 1.397885 21 H 7.259546 6.646342 4.780455 2.885851 2.152403 22 H 8.329330 7.689935 6.163443 5.279633 3.398600 23 H 8.571195 7.455193 6.159560 6.785924 3.880712 24 H 7.793875 6.076730 4.754011 6.669440 3.399019 25 H 6.637203 4.685234 2.729993 4.992293 2.150640 26 O 7.582270 6.388649 4.014711 2.614205 2.444943 27 H 8.227870 6.814940 4.378858 3.563872 2.570555 28 H 6.108108 4.518514 2.078546 3.156880 2.140189 16 17 18 19 20 16 C 0.000000 17 C 1.392611 0.000000 18 C 2.410926 1.390942 0.000000 19 C 2.779650 2.408670 1.393643 0.000000 20 C 2.407459 2.782417 2.412423 1.389745 0.000000 21 H 3.390723 3.866043 3.392984 2.145600 1.083639 22 H 3.863097 3.391449 2.151389 1.083452 2.145058 23 H 3.393642 2.149769 1.083381 2.151818 3.393981 24 H 2.147685 1.083404 2.150257 3.392671 3.865805 25 H 1.084376 2.146757 3.390907 3.863996 3.392250 26 O 3.482804 4.656426 5.012431 4.354578 3.072787 27 H 3.319364 4.413776 4.854758 4.375004 3.272309 28 H 2.589696 3.980101 4.785404 4.558599 3.416136 21 22 23 24 25 21 H 0.000000 22 H 2.466910 0.000000 23 H 4.286868 2.479549 0.000000 24 H 4.949430 4.289614 2.479487 0.000000 25 H 4.289630 4.947445 4.285810 2.467125 0.000000 26 O 2.979049 5.078095 6.061769 5.531413 3.697802 27 H 3.388710 5.145230 5.860436 5.200088 3.470018 28 H 3.776617 5.516715 5.848175 4.649375 2.331111 26 27 28 26 O 0.000000 27 H 0.965380 0.000000 28 H 2.065086 2.330069 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676895 1.235399 -0.896664 2 6 0 0.574512 1.430905 -0.026051 3 6 0 1.633129 0.375954 -0.032544 4 6 0 1.731104 -0.609632 -1.021726 5 6 0 2.754650 -1.549693 -0.979247 6 6 0 3.685556 -1.523113 0.054315 7 6 0 3.595264 -0.547930 1.046460 8 6 0 2.580416 0.395628 0.999949 9 1 0 2.502727 1.158495 1.763409 10 1 0 4.316811 -0.526231 1.854020 11 1 0 4.479948 -2.259021 0.087376 12 1 0 2.824927 -2.302009 -1.755097 13 1 0 1.025021 -0.648624 -1.839334 14 8 0 0.678688 2.416485 0.678927 15 6 0 -1.593780 0.179482 -0.295916 16 6 0 -2.015364 -0.909105 -1.059030 17 6 0 -2.884412 -1.855595 -0.522114 18 6 0 -3.340099 -1.719729 0.785023 19 6 0 -2.925892 -0.632822 1.552686 20 6 0 -2.057562 0.310395 1.016277 21 1 0 -1.741414 1.155046 1.617018 22 1 0 -3.278375 -0.522134 2.571201 23 1 0 -4.015847 -2.455239 1.204671 24 1 0 -3.206435 -2.694973 -1.126689 25 1 0 -1.669087 -1.017827 -2.080863 26 8 0 -1.318374 2.502829 -1.005815 27 1 0 -2.125132 2.376170 -1.520652 28 1 0 -0.359416 0.900980 -1.888460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8189484 0.3730092 0.3152061 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.0792522440 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.54D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630953/Gau-25307.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000517 0.000128 -0.000240 Ang= -0.07 deg. 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. Inv3: Mode=1 IEnd= 14309568. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 465. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 1755 184. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 483. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 532 494. Error on total polarization charges = 0.01746 SCF Done: E(RB3LYP) = -691.370168051 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000031927 0.000018981 0.000013129 2 6 0.000044847 -0.000023885 -0.000021378 3 6 -0.000024804 0.000004674 -0.000005075 4 6 0.000003598 -0.000000853 0.000000020 5 6 0.000003830 0.000000768 0.000003893 6 6 0.000009078 0.000003075 -0.000004228 7 6 -0.000003262 -0.000003088 0.000002168 8 6 -0.000001927 -0.000002611 0.000001242 9 1 -0.000001360 -0.000003543 0.000002891 10 1 -0.000000882 -0.000002060 0.000002683 11 1 0.000002073 -0.000000265 0.000002580 12 1 0.000002320 0.000002841 -0.000003638 13 1 -0.000001656 0.000002492 -0.000006215 14 8 -0.000041717 0.000006146 0.000010167 15 6 -0.000029598 -0.000014198 0.000018939 16 6 0.000012977 0.000002716 -0.000002527 17 6 0.000002755 0.000002132 -0.000005397 18 6 -0.000002378 -0.000002337 -0.000002482 19 6 0.000006678 -0.000009863 -0.000005635 20 6 0.000010216 0.000015161 -0.000000676 21 1 -0.000003891 -0.000003374 0.000002843 22 1 -0.000001497 -0.000001534 0.000000462 23 1 0.000002390 -0.000002850 -0.000000745 24 1 0.000004113 0.000004284 -0.000003301 25 1 0.000000614 0.000004077 -0.000000855 26 8 -0.000026905 0.000013297 0.000011457 27 1 0.000003576 -0.000004581 -0.000005239 28 1 -0.000001115 -0.000005601 -0.000005082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044847 RMS 0.000011392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040856 RMS 0.000006359 Search for a local minimum. Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -6.55D-07 DEPred=-2.55D-07 R= 2.57D+00 Trust test= 2.57D+00 RLast= 8.11D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00211 0.00632 0.01005 0.01421 Eigenvalues --- 0.01674 0.02036 0.02089 0.02097 0.02112 Eigenvalues --- 0.02116 0.02118 0.02130 0.02135 0.02137 Eigenvalues --- 0.02143 0.02146 0.02148 0.02152 0.02153 Eigenvalues --- 0.02158 0.02172 0.04032 0.06266 0.06657 Eigenvalues --- 0.07995 0.14565 0.15750 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16056 0.16347 0.17533 0.19448 0.21847 Eigenvalues --- 0.21999 0.22004 0.22032 0.22864 0.23500 Eigenvalues --- 0.23973 0.25070 0.25670 0.27996 0.29926 Eigenvalues --- 0.30084 0.32872 0.33909 0.35032 0.35183 Eigenvalues --- 0.35185 0.35192 0.35202 0.35213 0.35249 Eigenvalues --- 0.35362 0.35482 0.35911 0.41563 0.41724 Eigenvalues --- 0.41859 0.42095 0.42548 0.45434 0.45669 Eigenvalues --- 0.45745 0.46141 0.46304 0.46339 0.46719 Eigenvalues --- 0.49325 0.53667 0.95679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.44552459D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.01600 0.15599 -0.19505 -0.00762 0.03068 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00103274 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90441 -0.00002 0.00005 -0.00011 -0.00006 2.90435 R2 2.87620 0.00001 0.00003 0.00002 0.00005 2.87625 R3 2.69231 0.00002 0.00001 0.00004 0.00006 2.69236 R4 2.06689 -0.00000 -0.00003 -0.00000 -0.00003 2.06685 R5 2.82426 -0.00001 -0.00008 0.00000 -0.00008 2.82419 R6 2.29834 0.00004 0.00001 0.00003 0.00005 2.29839 R7 2.64525 0.00001 0.00001 0.00001 0.00002 2.64528 R8 2.64817 0.00000 0.00001 0.00000 0.00001 2.64818 R9 2.62744 0.00001 0.00003 -0.00001 0.00002 2.62746 R10 2.04279 0.00001 0.00002 -0.00000 0.00002 2.04281 R11 2.62906 0.00000 0.00001 -0.00001 -0.00000 2.62906 R12 2.04655 0.00000 0.00001 0.00000 0.00001 2.04656 R13 2.63445 0.00001 0.00003 -0.00000 0.00003 2.63448 R14 2.04729 0.00000 0.00001 -0.00000 0.00001 2.04730 R15 2.62010 0.00001 0.00001 0.00000 0.00001 2.62011 R16 2.04689 0.00000 0.00001 -0.00000 0.00001 2.04690 R17 2.04481 0.00000 0.00001 -0.00000 0.00001 2.04482 R18 2.63554 0.00001 0.00000 0.00002 0.00002 2.63556 R19 2.64162 -0.00001 0.00000 -0.00002 -0.00002 2.64160 R20 2.63165 0.00000 0.00004 -0.00002 0.00002 2.63167 R21 2.04917 0.00000 0.00001 -0.00000 0.00001 2.04918 R22 2.62850 0.00001 0.00000 0.00001 0.00001 2.62851 R23 2.04734 0.00000 0.00001 -0.00000 0.00001 2.04735 R24 2.63360 0.00000 0.00003 -0.00002 0.00001 2.63362 R25 2.04729 0.00000 0.00001 -0.00000 0.00001 2.04730 R26 2.62624 0.00001 0.00001 0.00001 0.00002 2.62626 R27 2.04743 0.00000 0.00001 0.00000 0.00001 2.04744 R28 2.04778 0.00000 0.00001 0.00000 0.00001 2.04779 R29 1.82430 0.00001 0.00000 0.00001 0.00001 1.82431 A1 1.93388 -0.00001 -0.00020 -0.00002 -0.00023 1.93366 A2 1.87218 -0.00000 0.00002 -0.00007 -0.00005 1.87213 A3 1.89253 0.00001 0.00017 0.00003 0.00020 1.89273 A4 1.95646 0.00001 0.00005 -0.00000 0.00005 1.95651 A5 1.89722 -0.00000 -0.00003 0.00001 -0.00002 1.89719 A6 1.91052 -0.00000 -0.00001 0.00006 0.00005 1.91057 A7 2.07656 -0.00000 -0.00000 0.00002 0.00002 2.07658 A8 2.09574 -0.00001 -0.00001 -0.00006 -0.00008 2.09566 A9 2.11047 0.00002 0.00001 0.00005 0.00006 2.11053 A10 2.15273 -0.00001 -0.00005 0.00001 -0.00004 2.15269 A11 2.05523 0.00001 0.00005 0.00001 0.00006 2.05528 A12 2.07513 -0.00000 -0.00000 -0.00001 -0.00002 2.07512 A13 2.10131 0.00000 0.00001 0.00001 0.00002 2.10134 A14 2.11082 -0.00000 -0.00001 -0.00001 -0.00002 2.11080 A15 2.07095 -0.00000 -0.00000 -0.00000 -0.00001 2.07095 A16 2.09712 -0.00000 -0.00001 -0.00000 -0.00001 2.09711 A17 2.08928 -0.00000 -0.00000 -0.00001 -0.00001 2.08926 A18 2.09679 0.00000 0.00001 0.00001 0.00002 2.09681 A19 2.09294 -0.00000 -0.00001 0.00000 -0.00001 2.09293 A20 2.09477 0.00000 0.00002 0.00000 0.00002 2.09480 A21 2.09547 -0.00000 -0.00001 -0.00000 -0.00001 2.09546 A22 2.09390 0.00000 0.00001 0.00000 0.00002 2.09392 A23 2.09608 -0.00000 -0.00000 0.00000 -0.00000 2.09608 A24 2.09320 -0.00000 -0.00001 -0.00001 -0.00002 2.09318 A25 2.10592 -0.00000 -0.00001 0.00000 -0.00000 2.10591 A26 2.07283 0.00000 0.00006 -0.00002 0.00004 2.07286 A27 2.10443 -0.00000 -0.00005 0.00002 -0.00003 2.10440 A28 2.10323 -0.00001 0.00001 -0.00005 -0.00004 2.10319 A29 2.10065 0.00001 0.00000 0.00005 0.00005 2.10069 A30 2.07880 0.00000 -0.00001 0.00001 -0.00000 2.07880 A31 2.10386 0.00000 0.00000 0.00000 0.00001 2.10386 A32 2.09132 -0.00000 0.00005 -0.00003 0.00002 2.09134 A33 2.08799 -0.00000 -0.00005 0.00003 -0.00003 2.08796 A34 2.09482 -0.00000 0.00001 -0.00001 -0.00000 2.09482 A35 2.09083 -0.00000 -0.00002 -0.00001 -0.00002 2.09080 A36 2.09753 0.00000 0.00001 0.00002 0.00003 2.09756 A37 2.09031 -0.00000 -0.00002 0.00000 -0.00001 2.09029 A38 2.09675 0.00000 0.00001 0.00001 0.00002 2.09678 A39 2.09612 -0.00000 0.00001 -0.00001 -0.00001 2.09612 A40 2.09718 0.00000 0.00001 0.00001 0.00002 2.09720 A41 2.09532 0.00000 0.00000 0.00001 0.00001 2.09533 A42 2.09068 -0.00000 -0.00001 -0.00002 -0.00003 2.09065 A43 2.10140 -0.00000 0.00001 -0.00001 -0.00001 2.10139 A44 2.09047 0.00000 0.00002 0.00000 0.00003 2.09049 A45 2.09131 -0.00000 -0.00003 0.00001 -0.00002 2.09129 A46 1.87592 -0.00001 -0.00007 -0.00001 -0.00008 1.87584 D1 1.28142 0.00000 0.00045 0.00009 0.00054 1.28196 D2 -1.82958 0.00000 0.00072 -0.00004 0.00068 -1.82890 D3 -2.86112 0.00000 0.00040 0.00002 0.00043 -2.86069 D4 0.31107 -0.00000 0.00068 -0.00011 0.00057 0.31164 D5 -0.79941 0.00001 0.00050 0.00008 0.00057 -0.79883 D6 2.37278 0.00000 0.00077 -0.00006 0.00071 2.37349 D7 -2.20166 -0.00000 0.00081 0.00004 0.00085 -2.20081 D8 0.97447 -0.00000 0.00070 -0.00004 0.00066 0.97513 D9 1.99063 0.00001 0.00089 0.00015 0.00104 1.99166 D10 -1.11643 0.00000 0.00078 0.00006 0.00084 -1.11558 D11 -0.12366 0.00000 0.00089 0.00007 0.00095 -0.12271 D12 3.05247 0.00000 0.00078 -0.00002 0.00076 3.05323 D13 -3.10017 0.00001 -0.00047 0.00019 -0.00028 -3.10045 D14 -0.97359 -0.00000 -0.00068 0.00011 -0.00056 -0.97415 D15 1.13302 -0.00000 -0.00069 0.00016 -0.00052 1.13250 D16 0.29541 0.00000 0.00049 0.00003 0.00053 0.29594 D17 -2.86119 0.00000 0.00051 0.00003 0.00054 -2.86065 D18 -2.87704 0.00000 0.00022 0.00016 0.00038 -2.87666 D19 0.24955 0.00000 0.00024 0.00016 0.00039 0.24994 D20 3.12354 -0.00000 0.00001 -0.00006 -0.00005 3.12349 D21 -0.00281 0.00000 0.00006 -0.00005 0.00002 -0.00280 D22 -0.00288 -0.00000 -0.00001 -0.00006 -0.00006 -0.00295 D23 -3.12924 -0.00000 0.00005 -0.00004 0.00000 -3.12924 D24 -3.13223 0.00000 -0.00001 0.00004 0.00003 -3.13220 D25 0.01419 0.00000 -0.00000 0.00004 0.00004 0.01424 D26 -0.00495 0.00000 0.00000 0.00003 0.00004 -0.00492 D27 3.14147 0.00000 0.00001 0.00004 0.00005 3.14152 D28 0.00783 0.00000 0.00002 0.00002 0.00004 0.00787 D29 -3.13230 0.00000 -0.00002 0.00005 0.00003 -3.13226 D30 3.13454 -0.00000 -0.00004 0.00001 -0.00003 3.13451 D31 -0.00560 -0.00000 -0.00007 0.00004 -0.00003 -0.00563 D32 -0.00496 0.00000 -0.00002 0.00003 0.00001 -0.00495 D33 3.13744 -0.00000 -0.00004 0.00001 -0.00003 3.13742 D34 3.13517 0.00000 0.00001 0.00000 0.00002 3.13518 D35 -0.00562 -0.00000 0.00000 -0.00002 -0.00002 -0.00563 D36 -0.00284 -0.00000 0.00002 -0.00006 -0.00004 -0.00288 D37 3.13858 -0.00000 0.00004 -0.00005 -0.00002 3.13856 D38 3.13794 -0.00000 0.00003 -0.00003 -0.00000 3.13793 D39 -0.00383 0.00000 0.00005 -0.00003 0.00002 -0.00381 D40 0.00783 0.00000 -0.00001 0.00002 0.00002 0.00785 D41 -3.13868 0.00000 -0.00002 0.00002 -0.00000 -3.13868 D42 -3.13359 -0.00000 -0.00003 0.00002 -0.00001 -3.13360 D43 0.00308 -0.00000 -0.00004 0.00001 -0.00002 0.00306 D44 -3.10979 0.00000 -0.00016 0.00004 -0.00012 -3.10991 D45 0.02561 -0.00000 -0.00014 -0.00003 -0.00017 0.02544 D46 -0.00231 0.00000 -0.00005 0.00013 0.00008 -0.00223 D47 3.13309 0.00000 -0.00003 0.00006 0.00003 3.13312 D48 3.10872 -0.00000 0.00012 -0.00000 0.00012 3.10884 D49 -0.02798 0.00000 0.00014 0.00001 0.00015 -0.02783 D50 0.00118 -0.00000 0.00002 -0.00009 -0.00007 0.00112 D51 -3.13552 -0.00000 0.00003 -0.00007 -0.00004 -3.13556 D52 0.00065 -0.00000 0.00004 -0.00008 -0.00004 0.00061 D53 3.13850 -0.00000 0.00004 -0.00006 -0.00002 3.13849 D54 -3.13476 -0.00000 0.00002 -0.00001 0.00001 -3.13475 D55 0.00309 0.00000 0.00002 0.00001 0.00003 0.00312 D56 0.00215 0.00000 0.00001 -0.00001 0.00000 0.00215 D57 -3.14110 0.00000 0.00002 0.00003 0.00005 -3.14105 D58 -3.13569 -0.00000 0.00001 -0.00003 -0.00002 -3.13572 D59 0.00425 0.00000 0.00001 0.00001 0.00003 0.00428 D60 -0.00327 0.00000 -0.00004 0.00005 0.00001 -0.00326 D61 3.14103 0.00000 -0.00003 0.00002 -0.00001 3.14102 D62 3.13997 -0.00000 -0.00005 0.00000 -0.00004 3.13993 D63 0.00108 -0.00000 -0.00004 -0.00002 -0.00006 0.00102 D64 0.00160 -0.00000 0.00003 -0.00000 0.00003 0.00162 D65 3.13830 -0.00000 0.00001 -0.00002 -0.00000 3.13829 D66 3.14050 0.00000 0.00002 0.00002 0.00004 3.14054 D67 -0.00599 -0.00000 0.00001 0.00001 0.00002 -0.00598 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004234 0.001800 NO RMS Displacement 0.001033 0.001200 YES Predicted change in Energy=-2.135808D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026153 0.075140 -0.056936 2 6 0 -0.042306 0.202533 1.474607 3 6 0 1.238808 0.044791 2.227853 4 6 0 2.500115 0.127303 1.626361 5 6 0 3.654014 -0.007845 2.390199 6 6 0 3.562947 -0.235930 3.759589 7 6 0 2.311753 -0.323276 4.368209 8 6 0 1.160575 -0.179382 3.608948 9 1 0 0.184522 -0.242734 4.071750 10 1 0 2.237407 -0.503580 5.433679 11 1 0 4.463421 -0.344764 4.352062 12 1 0 4.624176 0.066571 1.914678 13 1 0 2.599102 0.310605 0.565617 14 8 0 -1.091174 0.396503 2.059010 15 6 0 0.149917 -1.377326 -0.476411 16 6 0 1.172590 -1.742451 -1.351601 17 6 0 1.311373 -3.064884 -1.765489 18 6 0 0.425771 -4.034363 -1.306627 19 6 0 -0.600688 -3.676567 -0.434488 20 6 0 -0.737427 -2.356787 -0.021079 21 1 0 -1.539411 -2.084095 0.654753 22 1 0 -1.293474 -4.427830 -0.074584 23 1 0 0.532366 -5.063779 -1.627040 24 1 0 2.108457 -3.334552 -2.447919 25 1 0 1.862688 -0.990669 -1.718297 26 8 0 -1.246913 0.628411 -0.540166 27 1 0 -1.256672 0.516099 -1.498947 28 1 0 0.815780 0.656374 -0.443674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536917 0.000000 3 C 2.611763 1.494495 0.000000 4 C 3.036155 2.548056 1.399819 0.000000 5 C 4.420292 3.813836 2.421228 1.390394 0.000000 6 C 5.248264 4.290833 2.797614 2.410853 1.391239 7 C 5.020603 3.767095 2.422356 2.785001 2.411158 8 C 3.861581 2.479555 1.401355 2.412275 2.780649 9 H 4.146261 2.644782 2.143396 3.388041 3.862662 10 H 5.967032 4.622763 3.402239 3.868164 3.393420 11 H 6.306493 5.374091 3.880998 3.392177 2.148851 12 H 5.051029 4.689158 3.399892 2.144400 1.082992 13 H 2.708317 2.795528 2.164275 1.081007 2.131513 14 O 2.390559 1.216255 2.362419 3.627259 4.773886 15 C 1.522044 2.517811 3.243631 3.494136 4.729865 16 C 2.533135 3.639558 4.001388 3.758532 4.813251 17 C 3.816789 4.796528 5.061830 4.807059 5.665968 18 C 4.319025 5.089759 5.458303 5.497707 6.348301 19 C 3.814177 4.359341 4.931563 5.322735 6.288153 20 C 2.534061 3.044731 3.838069 4.400732 5.533222 21 H 2.731070 2.853445 3.837356 4.706598 5.856129 22 H 4.677943 5.040404 5.631874 6.167152 7.077362 23 H 5.402376 6.138771 6.438692 6.434593 7.172543 24 H 4.679675 5.702890 5.834303 5.360746 6.071500 25 H 2.731994 3.904787 4.127166 3.583701 4.588521 26 O 1.424737 2.385741 3.765813 4.357197 5.745515 27 H 1.946283 3.227232 4.509832 4.902260 6.286080 28 H 1.093732 2.149903 2.773092 2.720652 4.065414 6 7 8 9 10 6 C 0.000000 7 C 1.394107 0.000000 8 C 2.407755 1.386504 0.000000 9 H 3.392823 2.149299 1.082072 0.000000 10 H 2.152039 1.083173 2.143435 2.477343 0.000000 11 H 1.083384 2.151836 3.389448 4.289284 2.479971 12 H 2.149746 3.393979 3.863621 4.945620 4.290117 13 H 3.380703 3.865757 3.401662 4.292942 4.948914 14 O 4.995276 4.174972 2.793622 2.467214 4.824727 15 C 5.558350 5.408780 4.375689 4.687672 6.328523 16 C 5.840177 6.002331 5.200997 5.712982 6.979159 17 C 6.602957 6.792601 6.101920 6.580858 7.697131 18 C 7.066577 7.037959 6.289968 6.584952 7.821776 19 C 6.838430 6.541619 5.628653 5.719611 7.249691 20 C 6.106120 5.718262 4.639030 4.697921 6.483702 21 H 6.252182 5.632203 4.432282 4.247167 6.292894 22 H 7.473803 7.041550 6.135150 6.073844 7.629404 23 H 7.842724 7.847395 7.188015 7.472596 8.576499 24 H 7.088734 7.454443 6.894869 7.467728 8.375596 25 H 5.785131 6.139432 5.434214 6.074561 7.178330 26 O 6.509204 6.136934 4.864532 4.906901 7.007761 27 H 7.172620 6.918217 5.693625 5.803924 7.830047 28 H 5.100054 5.133407 4.152242 4.647143 6.157093 11 12 13 14 15 11 H 0.000000 12 H 2.477070 0.000000 13 H 4.271107 2.445494 0.000000 14 O 6.054840 5.726684 3.981927 0.000000 15 C 6.556420 5.274574 3.151736 3.333937 0.000000 16 C 6.731632 5.084741 3.150508 4.618659 1.394680 17 C 7.399925 5.858695 4.299561 5.690362 2.420445 18 C 7.869976 6.694854 5.206478 5.767253 2.797356 19 C 7.723806 6.843163 5.209262 4.800834 2.419024 20 C 7.086707 6.194078 4.311800 3.468791 1.397874 21 H 7.261498 6.648502 4.782240 2.885519 2.152413 22 H 8.331174 7.692554 6.165612 5.278951 3.398590 23 H 8.571579 7.457022 6.161424 6.785096 3.880741 24 H 7.792588 6.076901 4.754924 6.668644 3.399037 25 H 6.635530 4.684237 2.729813 4.991753 2.150667 26 O 7.582142 6.388397 4.014423 2.614145 2.445032 27 H 8.227688 6.814637 4.378544 3.563812 2.570823 28 H 6.107917 4.518138 2.078091 3.157124 2.140183 16 17 18 19 20 16 C 0.000000 17 C 1.392622 0.000000 18 C 2.410938 1.390947 0.000000 19 C 2.779643 2.408672 1.393651 0.000000 20 C 2.407460 2.782436 2.412453 1.389757 0.000000 21 H 3.390740 3.866068 3.393007 2.145603 1.083645 22 H 3.863095 3.391461 2.151407 1.083457 2.145057 23 H 3.393667 2.149791 1.083386 2.151825 3.394009 24 H 2.147684 1.083409 2.150283 3.392691 3.865830 25 H 1.084379 2.146752 3.390911 3.863992 3.392260 26 O 3.483303 4.656895 5.012663 4.354493 3.072529 27 H 3.320251 4.414673 4.855338 4.375139 3.272183 28 H 2.589596 3.980022 4.785375 4.558602 3.416164 21 22 23 24 25 21 H 0.000000 22 H 2.466882 0.000000 23 H 4.286882 2.479566 0.000000 24 H 4.949460 4.289652 2.479543 0.000000 25 H 4.289664 4.947446 4.285827 2.467091 0.000000 26 O 2.978435 5.077844 6.062026 5.532007 3.698517 27 H 3.388122 5.145153 5.861067 5.201168 3.471148 28 H 3.776723 5.516730 5.848148 4.649248 2.330973 26 27 28 26 O 0.000000 27 H 0.965386 0.000000 28 H 2.065138 2.329878 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676865 1.235165 -0.896968 2 6 0 0.574175 1.430763 -0.025905 3 6 0 1.633059 0.376135 -0.032315 4 6 0 1.731963 -0.608780 -1.022091 5 6 0 2.755750 -1.548593 -0.979592 6 6 0 3.685957 -1.522469 0.054612 7 6 0 3.594701 -0.547993 1.047387 8 6 0 2.579637 0.395338 1.000844 9 1 0 2.501248 1.157631 1.764810 10 1 0 4.315690 -0.526652 1.855461 11 1 0 4.480533 -2.258182 0.087726 12 1 0 2.826738 -2.300347 -1.755928 13 1 0 1.026445 -0.647385 -1.840217 14 8 0 0.677708 2.416157 0.679471 15 6 0 -1.593828 0.179322 -0.296144 16 6 0 -2.014297 -0.910030 -1.058804 17 6 0 -2.883296 -1.856574 -0.521879 18 6 0 -3.340013 -1.720027 0.784834 19 6 0 -2.926877 -0.632382 1.552044 20 6 0 -2.058600 0.310896 1.015621 21 1 0 -1.743313 1.156107 1.616035 22 1 0 -3.280157 -0.521133 2.570226 23 1 0 -4.015686 -2.455587 1.204527 24 1 0 -3.204441 -2.696527 -1.126130 25 1 0 -1.667234 -1.019308 -2.080315 26 8 0 -1.318293 2.502629 -1.006428 27 1 0 -2.124717 2.375928 -1.521789 28 1 0 -0.359221 0.900533 -1.888620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8189510 0.3729936 0.3152182 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.0770190241 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.54D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630953/Gau-25307.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000014 0.000102 -0.000080 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 14309568. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 476. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 499 476. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2181. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 881 244. Error on total polarization charges = 0.01746 SCF Done: E(RB3LYP) = -691.370168093 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000002578 0.000003497 0.000012069 2 6 0.000008122 -0.000011515 -0.000009759 3 6 -0.000003607 -0.000000373 0.000000538 4 6 0.000003692 0.000003321 0.000001079 5 6 -0.000002316 0.000000324 -0.000000141 6 6 -0.000002063 -0.000000441 -0.000000282 7 6 0.000001987 -0.000000356 -0.000000758 8 6 0.000001300 -0.000001702 0.000003446 9 1 -0.000001219 -0.000001897 -0.000000745 10 1 0.000000501 -0.000002395 0.000000052 11 1 -0.000000048 0.000001195 -0.000000169 12 1 -0.000000850 0.000002527 -0.000000561 13 1 -0.000000824 0.000000571 0.000000697 14 8 -0.000007044 0.000002525 0.000009845 15 6 -0.000007346 -0.000004469 0.000005072 16 6 0.000005354 -0.000005631 -0.000007368 17 6 0.000003095 0.000008190 0.000000096 18 6 -0.000003668 0.000000775 0.000003651 19 6 0.000007226 -0.000005054 -0.000007001 20 6 0.000000430 0.000004588 -0.000001188 21 1 0.000001721 -0.000001140 0.000000070 22 1 0.000002072 -0.000000983 -0.000000706 23 1 0.000001727 0.000000974 -0.000002418 24 1 0.000000513 0.000002717 -0.000001512 25 1 -0.000001818 0.000003451 0.000001343 26 8 -0.000002213 0.000003052 -0.000000893 27 1 -0.000003119 -0.000002094 -0.000001942 28 1 -0.000004184 0.000000345 -0.000002517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012069 RMS 0.000003896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010203 RMS 0.000001913 Search for a local minimum. Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -4.21D-08 DEPred=-2.14D-08 R= 1.97D+00 Trust test= 1.97D+00 RLast= 2.89D-03 DXMaxT set to 7.14D-01 ITU= 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00115 0.00213 0.00675 0.00978 0.01421 Eigenvalues --- 0.01675 0.02037 0.02092 0.02101 0.02112 Eigenvalues --- 0.02118 0.02124 0.02130 0.02136 0.02138 Eigenvalues --- 0.02143 0.02148 0.02151 0.02153 0.02159 Eigenvalues --- 0.02160 0.02174 0.03912 0.06250 0.06722 Eigenvalues --- 0.07825 0.14920 0.15773 0.15928 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16068 0.16424 0.17467 0.19540 0.21774 Eigenvalues --- 0.21998 0.22002 0.22051 0.22658 0.23494 Eigenvalues --- 0.23825 0.25312 0.26159 0.28761 0.29904 Eigenvalues --- 0.30281 0.32848 0.34080 0.35028 0.35179 Eigenvalues --- 0.35185 0.35192 0.35201 0.35214 0.35241 Eigenvalues --- 0.35383 0.35483 0.36210 0.41218 0.41717 Eigenvalues --- 0.41808 0.41984 0.42402 0.45419 0.45616 Eigenvalues --- 0.45789 0.46096 0.46267 0.46357 0.46728 Eigenvalues --- 0.50250 0.53879 0.94485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.68181334D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.04859 -0.03329 -0.01530 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90435 -0.00000 -0.00000 -0.00001 -0.00001 2.90434 R2 2.87625 0.00000 0.00001 0.00000 0.00001 2.87626 R3 2.69236 0.00000 0.00001 0.00001 0.00002 2.69238 R4 2.06685 -0.00000 -0.00000 -0.00000 -0.00000 2.06685 R5 2.82419 -0.00000 -0.00001 0.00000 -0.00001 2.82418 R6 2.29839 0.00001 0.00000 0.00001 0.00001 2.29840 R7 2.64528 0.00000 0.00000 0.00001 0.00001 2.64528 R8 2.64818 0.00000 0.00000 0.00000 0.00000 2.64818 R9 2.62746 -0.00000 0.00000 -0.00000 -0.00000 2.62746 R10 2.04281 -0.00000 0.00000 -0.00000 0.00000 2.04281 R11 2.62906 -0.00000 0.00000 0.00000 0.00000 2.62906 R12 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R13 2.63448 -0.00000 0.00000 -0.00000 -0.00000 2.63448 R14 2.04730 -0.00000 0.00000 -0.00000 0.00000 2.04730 R15 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R16 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R17 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 R18 2.63556 0.00000 0.00000 0.00001 0.00001 2.63558 R19 2.64160 -0.00000 -0.00000 -0.00001 -0.00001 2.64159 R20 2.63167 -0.00001 0.00000 -0.00001 -0.00001 2.63166 R21 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 R22 2.62851 0.00000 0.00000 0.00001 0.00001 2.62852 R23 2.04735 -0.00000 0.00000 -0.00000 0.00000 2.04735 R24 2.63362 -0.00001 0.00000 -0.00001 -0.00001 2.63361 R25 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R26 2.62626 0.00000 0.00000 0.00001 0.00001 2.62627 R27 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R28 2.04779 -0.00000 0.00000 -0.00000 0.00000 2.04779 R29 1.82431 0.00000 0.00000 0.00001 0.00001 1.82432 A1 1.93366 -0.00000 -0.00002 0.00001 -0.00001 1.93365 A2 1.87213 0.00000 -0.00000 0.00003 0.00003 1.87215 A3 1.89273 0.00000 0.00002 0.00002 0.00004 1.89277 A4 1.95651 -0.00000 0.00000 -0.00001 -0.00001 1.95651 A5 1.89719 -0.00000 -0.00000 -0.00002 -0.00002 1.89717 A6 1.91057 -0.00000 0.00000 -0.00003 -0.00003 1.91054 A7 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 A8 2.09566 0.00000 -0.00001 0.00001 0.00001 2.09567 A9 2.11053 -0.00001 0.00000 -0.00003 -0.00003 2.11050 A10 2.15269 0.00000 -0.00000 0.00001 0.00001 2.15270 A11 2.05528 -0.00000 0.00001 -0.00001 -0.00001 2.05528 A12 2.07512 -0.00000 -0.00000 -0.00000 -0.00000 2.07511 A13 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A14 2.11080 0.00000 -0.00000 0.00000 0.00000 2.11081 A15 2.07095 0.00000 -0.00000 -0.00000 -0.00000 2.07094 A16 2.09711 0.00000 -0.00000 0.00000 0.00000 2.09711 A17 2.08926 -0.00000 -0.00000 -0.00000 -0.00001 2.08926 A18 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A19 2.09293 0.00000 -0.00000 0.00000 0.00000 2.09293 A20 2.09480 -0.00000 0.00000 -0.00000 0.00000 2.09480 A21 2.09546 -0.00000 -0.00000 -0.00000 -0.00000 2.09546 A22 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A23 2.09608 0.00000 -0.00000 0.00000 0.00000 2.09609 A24 2.09318 0.00000 -0.00000 0.00000 -0.00000 2.09318 A25 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A26 2.07286 -0.00000 0.00001 -0.00001 -0.00001 2.07286 A27 2.10440 0.00000 -0.00001 0.00001 0.00001 2.10440 A28 2.10319 -0.00000 -0.00001 -0.00001 -0.00002 2.10317 A29 2.10069 0.00000 0.00001 0.00001 0.00002 2.10071 A30 2.07880 0.00000 -0.00000 0.00000 0.00000 2.07880 A31 2.10386 -0.00000 0.00000 0.00000 0.00000 2.10387 A32 2.09134 -0.00000 0.00000 -0.00002 -0.00001 2.09133 A33 2.08796 0.00000 -0.00001 0.00002 0.00001 2.08797 A34 2.09482 -0.00000 -0.00000 -0.00000 -0.00000 2.09482 A35 2.09080 0.00000 -0.00000 0.00000 0.00000 2.09080 A36 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A37 2.09029 0.00000 -0.00000 0.00000 0.00000 2.09029 A38 2.09678 -0.00000 0.00000 0.00000 0.00000 2.09678 A39 2.09612 -0.00000 -0.00000 -0.00000 -0.00000 2.09611 A40 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A41 2.09533 0.00000 0.00000 0.00000 0.00000 2.09534 A42 2.09065 -0.00000 -0.00000 -0.00000 -0.00001 2.09064 A43 2.10139 -0.00000 0.00000 -0.00001 -0.00001 2.10139 A44 2.09049 -0.00000 0.00000 -0.00000 0.00000 2.09049 A45 2.09129 0.00000 -0.00001 0.00001 0.00000 2.09130 A46 1.87584 0.00000 -0.00001 0.00000 -0.00001 1.87583 D1 1.28196 0.00000 0.00002 0.00002 0.00003 1.28199 D2 -1.82890 -0.00000 0.00004 -0.00003 0.00001 -1.82890 D3 -2.86069 0.00000 0.00001 0.00003 0.00003 -2.86066 D4 0.31164 -0.00000 0.00003 -0.00002 0.00001 0.31164 D5 -0.79883 0.00000 0.00002 0.00002 0.00004 -0.79880 D6 2.37349 -0.00000 0.00004 -0.00003 0.00001 2.37350 D7 -2.20081 0.00000 0.00006 0.00002 0.00008 -2.20073 D8 0.97513 0.00000 0.00005 0.00003 0.00008 0.97521 D9 1.99166 -0.00000 0.00008 -0.00002 0.00006 1.99173 D10 -1.11558 -0.00000 0.00006 -0.00001 0.00006 -1.11552 D11 -0.12271 0.00000 0.00008 0.00004 0.00012 -0.12260 D12 3.05323 0.00000 0.00006 0.00005 0.00011 3.05334 D13 -3.10045 0.00000 -0.00004 0.00012 0.00008 -3.10037 D14 -0.97415 0.00000 -0.00007 0.00015 0.00008 -0.97407 D15 1.13250 -0.00000 -0.00007 0.00010 0.00003 1.13253 D16 0.29594 0.00000 0.00007 0.00006 0.00013 0.29607 D17 -2.86065 -0.00000 0.00007 0.00003 0.00010 -2.86055 D18 -2.87666 0.00000 0.00005 0.00011 0.00016 -2.87650 D19 0.24994 0.00000 0.00005 0.00008 0.00013 0.25007 D20 3.12349 -0.00000 -0.00000 -0.00002 -0.00002 3.12347 D21 -0.00280 -0.00000 0.00000 -0.00003 -0.00003 -0.00283 D22 -0.00295 0.00000 -0.00000 0.00001 0.00001 -0.00294 D23 -3.12924 -0.00000 0.00001 -0.00000 0.00000 -3.12924 D24 -3.13220 0.00000 0.00000 0.00001 0.00001 -3.13219 D25 0.01424 0.00000 0.00000 0.00001 0.00002 0.01426 D26 -0.00492 -0.00000 0.00000 -0.00002 -0.00002 -0.00493 D27 3.14152 -0.00000 0.00000 -0.00001 -0.00001 3.14151 D28 0.00787 -0.00000 0.00000 -0.00000 -0.00000 0.00787 D29 -3.13226 0.00000 0.00000 0.00001 0.00001 -3.13226 D30 3.13451 0.00000 -0.00000 0.00001 0.00001 3.13452 D31 -0.00563 0.00000 -0.00001 0.00002 0.00001 -0.00561 D32 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D33 3.13742 0.00000 -0.00000 0.00001 0.00001 3.13743 D34 3.13518 -0.00000 0.00000 -0.00001 -0.00001 3.13517 D35 -0.00563 0.00000 -0.00000 0.00000 0.00000 -0.00563 D36 -0.00288 -0.00000 -0.00000 -0.00000 -0.00000 -0.00289 D37 3.13856 -0.00000 0.00000 -0.00001 -0.00001 3.13855 D38 3.13793 -0.00000 0.00000 -0.00002 -0.00001 3.13792 D39 -0.00381 -0.00000 0.00000 -0.00002 -0.00002 -0.00382 D40 0.00785 0.00000 0.00000 0.00001 0.00001 0.00786 D41 -3.13868 0.00000 -0.00000 0.00001 0.00001 -3.13868 D42 -3.13360 0.00000 -0.00000 0.00002 0.00002 -3.13358 D43 0.00306 0.00000 -0.00000 0.00001 0.00001 0.00307 D44 -3.10991 -0.00000 -0.00001 -0.00001 -0.00002 -3.10993 D45 0.02544 0.00000 -0.00002 0.00001 -0.00000 0.02544 D46 -0.00223 -0.00000 0.00000 -0.00002 -0.00002 -0.00225 D47 3.13312 -0.00000 -0.00000 -0.00000 -0.00000 3.13312 D48 3.10884 0.00000 0.00001 -0.00000 0.00001 3.10885 D49 -0.02783 -0.00000 0.00001 -0.00002 -0.00000 -0.02783 D50 0.00112 0.00000 -0.00000 0.00001 0.00001 0.00113 D51 -3.13556 -0.00000 0.00000 -0.00001 -0.00001 -3.13556 D52 0.00061 0.00000 -0.00000 0.00001 0.00001 0.00062 D53 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D54 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13476 D55 0.00312 -0.00000 0.00000 -0.00001 -0.00001 0.00311 D56 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D57 -3.14105 -0.00000 0.00000 -0.00002 -0.00001 -3.14106 D58 -3.13572 0.00000 -0.00000 0.00001 0.00001 -3.13571 D59 0.00428 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D60 -0.00326 -0.00000 -0.00000 -0.00000 -0.00000 -0.00326 D61 3.14102 0.00000 -0.00000 0.00001 0.00000 3.14102 D62 3.13993 0.00000 -0.00000 0.00001 0.00001 3.13994 D63 0.00102 0.00000 -0.00001 0.00002 0.00001 0.00104 D64 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D65 3.13829 0.00000 -0.00000 0.00002 0.00001 3.13831 D66 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D67 -0.00598 0.00000 0.00000 0.00001 0.00001 -0.00597 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.500659D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5369 -DE/DX = 0.0 ! ! R2 R(1,15) 1.522 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4247 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4945 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2163 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4014 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3904 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3912 -DE/DX = 0.0 ! ! R12 R(5,12) 1.083 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3941 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3865 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3947 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3979 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3926 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0844 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3909 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0834 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3937 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3898 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0835 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0836 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9654 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.7905 -DE/DX = 0.0 ! ! A2 A(2,1,26) 107.265 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.4453 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.0999 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.7011 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.4676 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9793 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.0726 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.9242 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.3401 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.7592 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.8953 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3977 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.9401 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.6565 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1558 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.706 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1382 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9159 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.023 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0611 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9729 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0968 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9303 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.66 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.7664 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5731 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.5041 -DE/DX = 0.0 ! ! A29 A(1,15,20) 120.3609 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.1063 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5425 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.8251 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.6314 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.0244 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7941 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1811 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7649 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1364 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.0986 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.1607 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0537 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7854 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4009 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.7763 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.8222 -DE/DX = 0.0 ! ! A46 A(1,26,27) 107.4777 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 73.4506 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -104.7885 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -163.9055 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 17.8554 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -45.7698 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 135.991 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -126.0972 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 55.8707 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 114.1139 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -63.9183 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -7.0309 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 174.937 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -177.6428 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -55.8146 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 64.8874 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 16.9559 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -163.9031 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -164.8205 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 14.3206 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.9628 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.1604 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.1689 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.2922 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.4621 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.8157 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2817 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9961 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.4512 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.4655 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.5942 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.3225 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2836 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.7609 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.6328 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.3228 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1652 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8263 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7904 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.2181 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.4495 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.8333 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.542 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.1752 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.1846 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.4578 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.128 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.5145 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.1235 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -1.5946 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.064 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.6541 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0349 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.822 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.6082 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.1788 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.1229 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) -179.9687 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.6633 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.2451 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1867 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.967 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9049 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.0586 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.093 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.811 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.9397 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.3423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026153 0.075140 -0.056936 2 6 0 -0.042306 0.202533 1.474607 3 6 0 1.238808 0.044791 2.227853 4 6 0 2.500115 0.127303 1.626361 5 6 0 3.654014 -0.007845 2.390199 6 6 0 3.562947 -0.235930 3.759589 7 6 0 2.311753 -0.323276 4.368209 8 6 0 1.160575 -0.179382 3.608948 9 1 0 0.184522 -0.242734 4.071750 10 1 0 2.237407 -0.503580 5.433679 11 1 0 4.463421 -0.344764 4.352062 12 1 0 4.624176 0.066571 1.914678 13 1 0 2.599102 0.310605 0.565617 14 8 0 -1.091174 0.396503 2.059010 15 6 0 0.149917 -1.377326 -0.476411 16 6 0 1.172590 -1.742451 -1.351601 17 6 0 1.311373 -3.064884 -1.765489 18 6 0 0.425771 -4.034363 -1.306627 19 6 0 -0.600688 -3.676567 -0.434488 20 6 0 -0.737427 -2.356787 -0.021079 21 1 0 -1.539411 -2.084095 0.654753 22 1 0 -1.293474 -4.427830 -0.074584 23 1 0 0.532366 -5.063779 -1.627040 24 1 0 2.108457 -3.334552 -2.447919 25 1 0 1.862688 -0.990669 -1.718297 26 8 0 -1.246913 0.628411 -0.540166 27 1 0 -1.256672 0.516099 -1.498947 28 1 0 0.815780 0.656374 -0.443674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536917 0.000000 3 C 2.611763 1.494495 0.000000 4 C 3.036155 2.548056 1.399819 0.000000 5 C 4.420292 3.813836 2.421228 1.390394 0.000000 6 C 5.248264 4.290833 2.797614 2.410853 1.391239 7 C 5.020603 3.767095 2.422356 2.785001 2.411158 8 C 3.861581 2.479555 1.401355 2.412275 2.780649 9 H 4.146261 2.644782 2.143396 3.388041 3.862662 10 H 5.967032 4.622763 3.402239 3.868164 3.393420 11 H 6.306493 5.374091 3.880998 3.392177 2.148851 12 H 5.051029 4.689158 3.399892 2.144400 1.082992 13 H 2.708317 2.795528 2.164275 1.081007 2.131513 14 O 2.390559 1.216255 2.362419 3.627259 4.773886 15 C 1.522044 2.517811 3.243631 3.494136 4.729865 16 C 2.533135 3.639558 4.001388 3.758532 4.813251 17 C 3.816789 4.796528 5.061830 4.807059 5.665968 18 C 4.319025 5.089759 5.458303 5.497707 6.348301 19 C 3.814177 4.359341 4.931563 5.322735 6.288153 20 C 2.534061 3.044731 3.838069 4.400732 5.533222 21 H 2.731070 2.853445 3.837356 4.706598 5.856129 22 H 4.677943 5.040404 5.631874 6.167152 7.077362 23 H 5.402376 6.138771 6.438692 6.434593 7.172543 24 H 4.679675 5.702890 5.834303 5.360746 6.071500 25 H 2.731994 3.904787 4.127166 3.583701 4.588521 26 O 1.424737 2.385741 3.765813 4.357197 5.745515 27 H 1.946283 3.227232 4.509832 4.902260 6.286080 28 H 1.093732 2.149903 2.773092 2.720652 4.065414 6 7 8 9 10 6 C 0.000000 7 C 1.394107 0.000000 8 C 2.407755 1.386504 0.000000 9 H 3.392823 2.149299 1.082072 0.000000 10 H 2.152039 1.083173 2.143435 2.477343 0.000000 11 H 1.083384 2.151836 3.389448 4.289284 2.479971 12 H 2.149746 3.393979 3.863621 4.945620 4.290117 13 H 3.380703 3.865757 3.401662 4.292942 4.948914 14 O 4.995276 4.174972 2.793622 2.467214 4.824727 15 C 5.558350 5.408780 4.375689 4.687672 6.328523 16 C 5.840177 6.002331 5.200997 5.712982 6.979159 17 C 6.602957 6.792601 6.101920 6.580858 7.697131 18 C 7.066577 7.037959 6.289968 6.584952 7.821776 19 C 6.838430 6.541619 5.628653 5.719611 7.249691 20 C 6.106120 5.718262 4.639030 4.697921 6.483702 21 H 6.252182 5.632203 4.432282 4.247167 6.292894 22 H 7.473803 7.041550 6.135150 6.073844 7.629404 23 H 7.842724 7.847395 7.188015 7.472596 8.576499 24 H 7.088734 7.454443 6.894869 7.467728 8.375596 25 H 5.785131 6.139432 5.434214 6.074561 7.178330 26 O 6.509204 6.136934 4.864532 4.906901 7.007761 27 H 7.172620 6.918217 5.693625 5.803924 7.830047 28 H 5.100054 5.133407 4.152242 4.647143 6.157093 11 12 13 14 15 11 H 0.000000 12 H 2.477070 0.000000 13 H 4.271107 2.445494 0.000000 14 O 6.054840 5.726684 3.981927 0.000000 15 C 6.556420 5.274574 3.151736 3.333937 0.000000 16 C 6.731632 5.084741 3.150508 4.618659 1.394680 17 C 7.399925 5.858695 4.299561 5.690362 2.420445 18 C 7.869976 6.694854 5.206478 5.767253 2.797356 19 C 7.723806 6.843163 5.209262 4.800834 2.419024 20 C 7.086707 6.194078 4.311800 3.468791 1.397874 21 H 7.261498 6.648502 4.782240 2.885519 2.152413 22 H 8.331174 7.692554 6.165612 5.278951 3.398590 23 H 8.571579 7.457022 6.161424 6.785096 3.880741 24 H 7.792588 6.076901 4.754924 6.668644 3.399037 25 H 6.635530 4.684237 2.729813 4.991753 2.150667 26 O 7.582142 6.388397 4.014423 2.614145 2.445032 27 H 8.227688 6.814637 4.378544 3.563812 2.570823 28 H 6.107917 4.518138 2.078091 3.157124 2.140183 16 17 18 19 20 16 C 0.000000 17 C 1.392622 0.000000 18 C 2.410938 1.390947 0.000000 19 C 2.779643 2.408672 1.393651 0.000000 20 C 2.407460 2.782436 2.412453 1.389757 0.000000 21 H 3.390740 3.866068 3.393007 2.145603 1.083645 22 H 3.863095 3.391461 2.151407 1.083457 2.145057 23 H 3.393667 2.149791 1.083386 2.151825 3.394009 24 H 2.147684 1.083409 2.150283 3.392691 3.865830 25 H 1.084379 2.146752 3.390911 3.863992 3.392260 26 O 3.483303 4.656895 5.012663 4.354493 3.072529 27 H 3.320251 4.414673 4.855338 4.375139 3.272183 28 H 2.589596 3.980022 4.785375 4.558602 3.416164 21 22 23 24 25 21 H 0.000000 22 H 2.466882 0.000000 23 H 4.286882 2.479566 0.000000 24 H 4.949460 4.289652 2.479543 0.000000 25 H 4.289664 4.947446 4.285827 2.467091 0.000000 26 O 2.978435 5.077844 6.062026 5.532007 3.698517 27 H 3.388122 5.145153 5.861067 5.201168 3.471148 28 H 3.776723 5.516730 5.848148 4.649248 2.330973 26 27 28 26 O 0.000000 27 H 0.965386 0.000000 28 H 2.065138 2.329878 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676865 1.235165 -0.896968 2 6 0 0.574175 1.430763 -0.025905 3 6 0 1.633059 0.376135 -0.032315 4 6 0 1.731963 -0.608780 -1.022091 5 6 0 2.755750 -1.548593 -0.979592 6 6 0 3.685957 -1.522469 0.054612 7 6 0 3.594701 -0.547993 1.047387 8 6 0 2.579637 0.395338 1.000844 9 1 0 2.501248 1.157631 1.764810 10 1 0 4.315690 -0.526652 1.855461 11 1 0 4.480533 -2.258182 0.087726 12 1 0 2.826738 -2.300347 -1.755928 13 1 0 1.026445 -0.647385 -1.840217 14 8 0 0.677708 2.416157 0.679471 15 6 0 -1.593828 0.179322 -0.296144 16 6 0 -2.014297 -0.910030 -1.058804 17 6 0 -2.883296 -1.856574 -0.521879 18 6 0 -3.340013 -1.720027 0.784834 19 6 0 -2.926877 -0.632382 1.552044 20 6 0 -2.058600 0.310896 1.015621 21 1 0 -1.743313 1.156107 1.616035 22 1 0 -3.280157 -0.521133 2.570226 23 1 0 -4.015686 -2.455587 1.204527 24 1 0 -3.204441 -2.696527 -1.126130 25 1 0 -1.667234 -1.019308 -2.080315 26 8 0 -1.318293 2.502629 -1.006428 27 1 0 -2.124717 2.375928 -1.521789 28 1 0 -0.359221 0.900533 -1.888620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8189510 0.3729936 0.3152182 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14096 -19.12892 -10.27705 -10.24711 -10.19847 Alpha occ. eigenvalues -- -10.19611 -10.19445 -10.19094 -10.18956 -10.18737 Alpha occ. eigenvalues -- -10.18675 -10.18554 -10.18405 -10.18344 -10.18305 Alpha occ. eigenvalues -- -10.18260 -1.06886 -1.03664 -0.87802 -0.87237 Alpha occ. eigenvalues -- -0.79633 -0.77208 -0.76518 -0.76008 -0.71550 Alpha occ. eigenvalues -- -0.64456 -0.62335 -0.62183 -0.60762 -0.56723 Alpha occ. eigenvalues -- -0.54707 -0.52468 -0.51421 -0.48808 -0.48365 Alpha occ. eigenvalues -- -0.46963 -0.45846 -0.45044 -0.44772 -0.44277 Alpha occ. eigenvalues -- -0.43625 -0.43202 -0.40996 -0.39138 -0.37933 Alpha occ. eigenvalues -- -0.37597 -0.37253 -0.36167 -0.35864 -0.35173 Alpha occ. eigenvalues -- -0.30432 -0.28116 -0.27611 -0.27222 -0.26803 Alpha occ. eigenvalues -- -0.25845 Alpha virt. eigenvalues -- -0.07818 -0.03493 -0.02546 -0.02218 -0.00296 Alpha virt. eigenvalues -- 0.00998 0.01333 0.01484 0.02103 0.03140 Alpha virt. eigenvalues -- 0.03473 0.03971 0.04013 0.04605 0.05445 Alpha virt. eigenvalues -- 0.05694 0.06715 0.07143 0.07366 0.07611 Alpha virt. eigenvalues -- 0.08341 0.08757 0.09677 0.10358 0.10663 Alpha virt. eigenvalues -- 0.11019 0.11319 0.11816 0.12093 0.12698 Alpha virt. eigenvalues -- 0.12796 0.13253 0.14418 0.14627 0.14921 Alpha virt. eigenvalues -- 0.14980 0.15563 0.15670 0.15900 0.16364 Alpha virt. eigenvalues -- 0.16684 0.17086 0.17545 0.17864 0.18354 Alpha virt. eigenvalues -- 0.18871 0.18983 0.19316 0.19870 0.20023 Alpha virt. eigenvalues -- 0.20299 0.21057 0.21189 0.21386 0.21822 Alpha virt. eigenvalues -- 0.21877 0.22313 0.22621 0.22926 0.23112 Alpha virt. eigenvalues -- 0.23269 0.23667 0.23783 0.24681 0.24969 Alpha virt. eigenvalues -- 0.25265 0.25653 0.26124 0.26408 0.27189 Alpha virt. eigenvalues -- 0.27310 0.27639 0.28342 0.28576 0.28865 Alpha virt. eigenvalues -- 0.29444 0.29978 0.30457 0.30848 0.31646 Alpha virt. eigenvalues -- 0.32205 0.32392 0.33018 0.33750 0.34153 Alpha virt. eigenvalues -- 0.34336 0.34930 0.36126 0.36919 0.38610 Alpha virt. eigenvalues -- 0.39007 0.40225 0.41967 0.42953 0.44178 Alpha virt. eigenvalues -- 0.45727 0.46265 0.46876 0.48544 0.49028 Alpha virt. eigenvalues -- 0.49414 0.50305 0.50649 0.50916 0.51307 Alpha virt. eigenvalues -- 0.51654 0.52273 0.52795 0.53114 0.53733 Alpha virt. eigenvalues -- 0.54143 0.54903 0.55038 0.55485 0.56341 Alpha virt. eigenvalues -- 0.56851 0.58541 0.59209 0.59366 0.60470 Alpha virt. eigenvalues -- 0.60930 0.61826 0.62794 0.63333 0.63687 Alpha virt. eigenvalues -- 0.64000 0.64134 0.64443 0.65126 0.65447 Alpha virt. eigenvalues -- 0.65694 0.66370 0.66770 0.67644 0.68193 Alpha virt. eigenvalues -- 0.69012 0.69473 0.70571 0.70851 0.71236 Alpha virt. eigenvalues -- 0.71684 0.72997 0.73454 0.73866 0.75106 Alpha virt. eigenvalues -- 0.76096 0.76152 0.76701 0.77295 0.77740 Alpha virt. eigenvalues -- 0.78387 0.79325 0.79741 0.80345 0.80727 Alpha virt. eigenvalues -- 0.80827 0.81299 0.81747 0.82066 0.82659 Alpha virt. eigenvalues -- 0.82937 0.83746 0.84115 0.84401 0.85125 Alpha virt. eigenvalues -- 0.86270 0.86646 0.87887 0.89012 0.90667 Alpha virt. eigenvalues -- 0.91124 0.94928 0.97187 0.97453 0.99107 Alpha virt. eigenvalues -- 0.99620 1.01740 1.03389 1.04277 1.06402 Alpha virt. eigenvalues -- 1.06860 1.08556 1.09983 1.11302 1.12296 Alpha virt. eigenvalues -- 1.13100 1.14133 1.15280 1.16273 1.16983 Alpha virt. eigenvalues -- 1.17647 1.18563 1.19808 1.20339 1.21549 Alpha virt. eigenvalues -- 1.22484 1.23368 1.24108 1.24310 1.25312 Alpha virt. eigenvalues -- 1.26304 1.26525 1.27729 1.27892 1.31235 Alpha virt. eigenvalues -- 1.31579 1.31800 1.33016 1.33474 1.33820 Alpha virt. eigenvalues -- 1.34302 1.34678 1.35182 1.35826 1.37180 Alpha virt. eigenvalues -- 1.37449 1.39051 1.41477 1.41975 1.44549 Alpha virt. eigenvalues -- 1.44914 1.47460 1.48230 1.49501 1.50198 Alpha virt. eigenvalues -- 1.51671 1.53184 1.54385 1.55468 1.56519 Alpha virt. eigenvalues -- 1.56889 1.58044 1.59282 1.60127 1.61726 Alpha virt. eigenvalues -- 1.62045 1.64659 1.65403 1.65841 1.66478 Alpha virt. eigenvalues -- 1.68168 1.72161 1.72755 1.73849 1.74960 Alpha virt. eigenvalues -- 1.77965 1.78542 1.79174 1.79664 1.80814 Alpha virt. eigenvalues -- 1.84208 1.88642 1.91620 1.93912 1.94355 Alpha virt. eigenvalues -- 1.95033 1.95851 1.99353 2.00242 2.02872 Alpha virt. eigenvalues -- 2.06971 2.10406 2.13908 2.15942 2.17825 Alpha virt. eigenvalues -- 2.19320 2.20958 2.22728 2.23742 2.31380 Alpha virt. eigenvalues -- 2.33165 2.33457 2.34323 2.35452 2.37980 Alpha virt. eigenvalues -- 2.41095 2.42755 2.47753 2.56904 2.57822 Alpha virt. eigenvalues -- 2.60358 2.62084 2.64119 2.64513 2.65613 Alpha virt. eigenvalues -- 2.66524 2.66645 2.67066 2.67996 2.72895 Alpha virt. eigenvalues -- 2.73517 2.74325 2.74842 2.76004 2.76729 Alpha virt. eigenvalues -- 2.77861 2.78763 2.80593 2.83009 2.83528 Alpha virt. eigenvalues -- 2.84037 2.84277 2.85635 2.88407 2.89532 Alpha virt. eigenvalues -- 2.90647 2.91824 2.93164 2.95946 2.97041 Alpha virt. eigenvalues -- 2.97679 2.98889 3.02729 3.04165 3.06987 Alpha virt. eigenvalues -- 3.07723 3.10903 3.11076 3.11335 3.12126 Alpha virt. eigenvalues -- 3.13034 3.14806 3.15502 3.16318 3.18232 Alpha virt. eigenvalues -- 3.18738 3.22355 3.23840 3.25826 3.28185 Alpha virt. eigenvalues -- 3.28483 3.29391 3.29499 3.30115 3.30406 Alpha virt. eigenvalues -- 3.31387 3.32721 3.33880 3.34261 3.36003 Alpha virt. eigenvalues -- 3.36524 3.38203 3.41305 3.42427 3.43771 Alpha virt. eigenvalues -- 3.44301 3.45488 3.45798 3.48319 3.48816 Alpha virt. eigenvalues -- 3.50365 3.50735 3.52033 3.55022 3.55575 Alpha virt. eigenvalues -- 3.56524 3.56806 3.57734 3.58240 3.59290 Alpha virt. eigenvalues -- 3.59702 3.60848 3.61715 3.62181 3.62856 Alpha virt. eigenvalues -- 3.64852 3.66153 3.67239 3.68019 3.70092 Alpha virt. eigenvalues -- 3.70575 3.72219 3.74158 3.74734 3.75591 Alpha virt. eigenvalues -- 3.75807 3.76323 3.76544 3.77920 3.80265 Alpha virt. eigenvalues -- 3.82310 3.84290 3.85787 3.87166 3.88967 Alpha virt. eigenvalues -- 3.90434 3.91223 3.92177 3.92752 3.94078 Alpha virt. eigenvalues -- 3.94216 3.95074 3.96435 3.97382 4.00512 Alpha virt. eigenvalues -- 4.03337 4.08010 4.10466 4.10818 4.11864 Alpha virt. eigenvalues -- 4.15374 4.19587 4.29214 4.38154 4.53119 Alpha virt. eigenvalues -- 4.53204 4.56796 4.58625 4.64212 4.66345 Alpha virt. eigenvalues -- 4.81938 4.82676 4.87329 4.91967 5.12331 Alpha virt. eigenvalues -- 5.13629 5.28805 5.29383 5.36992 5.48501 Alpha virt. eigenvalues -- 5.87505 6.06311 6.82634 6.87008 6.89389 Alpha virt. eigenvalues -- 7.03297 7.04228 7.08974 7.20190 7.26357 Alpha virt. eigenvalues -- 7.27820 7.39360 23.66829 23.67751 23.89716 Alpha virt. eigenvalues -- 23.98684 23.99704 24.00449 24.04299 24.08871 Alpha virt. eigenvalues -- 24.09284 24.11278 24.12849 24.14139 24.18054 Alpha virt. eigenvalues -- 24.19440 50.00499 50.05106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.970033 -1.071110 -0.317273 0.472973 -0.385524 0.021708 2 C -1.071110 7.877649 -1.829799 0.193550 0.153598 0.032431 3 C -0.317273 -1.829799 8.861386 -0.432504 -0.063421 -0.643309 4 C 0.472973 0.193550 -0.432504 8.857902 -0.970744 0.354321 5 C -0.385524 0.153598 -0.063421 -0.970744 7.248314 0.061076 6 C 0.021708 0.032431 -0.643309 0.354321 0.061076 5.382689 7 C -0.253524 -0.453861 0.541886 -0.419798 0.697711 0.137370 8 C -0.435404 0.781734 -1.179227 -1.466966 -0.895079 0.371650 9 H 0.004338 0.012307 -0.118586 0.005895 -0.008119 0.029101 10 H 0.000556 0.002553 0.020462 -0.010521 0.023387 -0.081999 11 H 0.000210 0.000216 -0.005427 0.031414 -0.081352 0.456179 12 H 0.002032 -0.001128 0.036241 -0.067577 0.440009 -0.083963 13 H -0.021639 -0.008663 -0.070417 0.403717 -0.033948 0.018615 14 O 0.006371 0.452987 -0.030969 -0.020799 0.004739 -0.007736 15 C -2.405910 0.000517 0.276372 0.083986 0.100368 -0.028193 16 C 1.206729 -0.503845 -0.525812 0.345763 0.199173 0.033858 17 C -0.516606 -0.011760 -0.114203 -0.020735 0.088206 0.008051 18 C 0.104652 -0.005781 0.021121 -0.031977 -0.003688 -0.000505 19 C -1.236725 0.254436 0.038421 -0.137223 0.016316 -0.000594 20 C 0.522364 0.242789 0.711350 -0.601227 -0.187992 -0.035703 21 H -0.010214 0.018899 -0.011571 -0.002818 -0.000068 0.000003 22 H 0.000553 0.001217 -0.000485 0.000147 -0.000002 0.000004 23 H 0.001732 -0.000450 0.000038 -0.000012 -0.000020 -0.000001 24 H 0.002215 0.001317 0.000065 -0.000160 -0.000269 -0.000019 25 H -0.026262 0.006002 -0.009833 -0.002776 0.006523 0.000129 26 O 0.207555 -0.046053 0.004508 -0.019160 -0.009626 -0.000593 27 H 0.031854 0.004673 -0.010442 0.003470 0.000836 0.000058 28 H 0.177556 0.021152 -0.032174 -0.015887 0.040446 0.000335 7 8 9 10 11 12 1 C -0.253524 -0.435404 0.004338 0.000556 0.000210 0.002032 2 C -0.453861 0.781734 0.012307 0.002553 0.000216 -0.001128 3 C 0.541886 -1.179227 -0.118586 0.020462 -0.005427 0.036241 4 C -0.419798 -1.466966 0.005895 -0.010521 0.031414 -0.067577 5 C 0.697711 -0.895079 -0.008119 0.023387 -0.081352 0.440009 6 C 0.137370 0.371650 0.029101 -0.081999 0.456179 -0.083963 7 C 6.879902 -1.277585 -0.077786 0.437859 -0.080872 0.021348 8 C -1.277585 9.358978 0.491518 -0.048504 0.023190 -0.002638 9 H -0.077786 0.491518 0.534087 -0.005309 -0.000325 0.000088 10 H 0.437859 -0.048504 -0.005309 0.554592 -0.005023 -0.000338 11 H -0.080872 0.023190 -0.000325 -0.005023 0.553089 -0.004959 12 H 0.021348 -0.002638 0.000088 -0.000338 -0.004959 0.553719 13 H -0.005540 0.023941 -0.000324 0.000102 -0.000387 -0.005123 14 O 0.038471 -0.127088 0.007220 0.000163 0.000001 0.000025 15 C 0.011639 -0.090110 -0.000974 0.000120 -0.000157 -0.000571 16 C -0.041554 -0.181502 -0.000607 0.000110 0.000017 0.000612 17 C 0.011111 0.049990 0.000216 0.000000 -0.000026 0.000204 18 C 0.000789 0.011804 0.000019 -0.000005 0.000007 0.000064 19 C 0.066300 0.155715 0.000066 -0.000015 -0.000014 -0.000039 20 C 0.041623 0.217112 0.001850 -0.000192 0.000054 -0.000196 21 H -0.000374 0.003868 0.000029 0.000000 -0.000000 0.000000 22 H 0.000015 -0.000070 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000002 -0.000029 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000020 0.000147 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000131 -0.001222 -0.000000 0.000000 0.000000 -0.000004 26 O 0.006413 0.033359 0.000125 -0.000001 -0.000000 -0.000002 27 H -0.000839 -0.003169 0.000000 0.000000 -0.000000 0.000000 28 H 0.004270 0.026627 0.000056 -0.000000 -0.000000 -0.000017 13 14 15 16 17 18 1 C -0.021639 0.006371 -2.405910 1.206729 -0.516606 0.104652 2 C -0.008663 0.452987 0.000517 -0.503845 -0.011760 -0.005781 3 C -0.070417 -0.030969 0.276372 -0.525812 -0.114203 0.021121 4 C 0.403717 -0.020799 0.083986 0.345763 -0.020735 -0.031977 5 C -0.033948 0.004739 0.100368 0.199173 0.088206 -0.003688 6 C 0.018615 -0.007736 -0.028193 0.033858 0.008051 -0.000505 7 C -0.005540 0.038471 0.011639 -0.041554 0.011111 0.000789 8 C 0.023941 -0.127088 -0.090110 -0.181502 0.049990 0.011804 9 H -0.000324 0.007220 -0.000974 -0.000607 0.000216 0.000019 10 H 0.000102 0.000163 0.000120 0.000110 0.000000 -0.000005 11 H -0.000387 0.000001 -0.000157 0.000017 -0.000026 0.000007 12 H -0.005123 0.000025 -0.000571 0.000612 0.000204 0.000064 13 H 0.564065 0.000826 0.011201 0.014909 0.006809 -0.000348 14 O 0.000826 8.166586 -0.018992 -0.007306 0.000867 0.000667 15 C 0.011201 -0.018992 10.452774 -1.143136 0.379151 -1.083329 16 C 0.014909 -0.007306 -1.143136 10.103458 -0.327969 0.292219 17 C 0.006809 0.000867 0.379151 -0.327969 6.572962 0.132509 18 C -0.000348 0.000667 -1.083329 0.292219 0.132509 5.623757 19 C 0.000364 0.035310 0.329066 -1.231132 0.825234 0.205276 20 C -0.011942 -0.037205 -2.102696 -2.374895 -1.226729 0.507731 21 H 0.000005 0.001234 -0.082934 0.017851 -0.010484 0.027730 22 H 0.000000 0.000008 0.037706 -0.009975 0.027778 -0.090129 23 H -0.000000 -0.000000 -0.010416 0.031446 -0.089016 0.462179 24 H 0.000013 -0.000003 0.015853 -0.042826 0.438840 -0.080613 25 H 0.001222 -0.000054 -0.065295 0.448730 -0.049164 0.019162 26 O 0.000234 -0.007231 0.045734 -0.051490 -0.007888 -0.002052 27 H 0.000053 -0.001239 0.056976 -0.030686 -0.007354 -0.002201 28 H 0.004933 0.001465 0.062422 0.036950 0.050639 -0.005188 19 20 21 22 23 24 1 C -1.236725 0.522364 -0.010214 0.000553 0.001732 0.002215 2 C 0.254436 0.242789 0.018899 0.001217 -0.000450 0.001317 3 C 0.038421 0.711350 -0.011571 -0.000485 0.000038 0.000065 4 C -0.137223 -0.601227 -0.002818 0.000147 -0.000012 -0.000160 5 C 0.016316 -0.187992 -0.000068 -0.000002 -0.000020 -0.000269 6 C -0.000594 -0.035703 0.000003 0.000004 -0.000001 -0.000019 7 C 0.066300 0.041623 -0.000374 0.000015 -0.000002 0.000020 8 C 0.155715 0.217112 0.003868 -0.000070 -0.000029 0.000147 9 H 0.000066 0.001850 0.000029 -0.000000 0.000000 -0.000000 10 H -0.000015 -0.000192 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000014 0.000054 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000039 -0.000196 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000364 -0.011942 0.000005 0.000000 -0.000000 0.000013 14 O 0.035310 -0.037205 0.001234 0.000008 -0.000000 -0.000003 15 C 0.329066 -2.102696 -0.082934 0.037706 -0.010416 0.015853 16 C -1.231132 -2.374895 0.017851 -0.009975 0.031446 -0.042826 17 C 0.825234 -1.226729 -0.010484 0.027778 -0.089016 0.438840 18 C 0.205276 0.507731 0.027730 -0.090129 0.462179 -0.080613 19 C 7.599324 -0.988743 -0.067433 0.457548 -0.088139 0.029150 20 C -0.988743 11.605756 0.461037 -0.082095 0.035575 -0.020482 21 H -0.067433 0.461037 0.538374 -0.005257 -0.000354 0.000082 22 H 0.457548 -0.082095 -0.005257 0.559509 -0.004967 -0.000357 23 H -0.088139 0.035575 -0.000354 -0.004967 0.559795 -0.005015 24 H 0.029150 -0.020482 0.000082 -0.000357 -0.005015 0.558624 25 H 0.002009 0.006502 -0.000313 0.000092 -0.000385 -0.005006 26 O 0.085059 -0.099514 0.000487 0.000097 -0.000009 0.000019 27 H 0.003571 -0.012899 0.000052 0.000004 -0.000001 0.000009 28 H 0.016225 -0.073416 -0.000115 0.000024 -0.000004 -0.000063 25 26 27 28 1 C -0.026262 0.207555 0.031854 0.177556 2 C 0.006002 -0.046053 0.004673 0.021152 3 C -0.009833 0.004508 -0.010442 -0.032174 4 C -0.002776 -0.019160 0.003470 -0.015887 5 C 0.006523 -0.009626 0.000836 0.040446 6 C 0.000129 -0.000593 0.000058 0.000335 7 C 0.000131 0.006413 -0.000839 0.004270 8 C -0.001222 0.033359 -0.003169 0.026627 9 H -0.000000 0.000125 0.000000 0.000056 10 H 0.000000 -0.000001 0.000000 -0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000004 -0.000002 0.000000 -0.000017 13 H 0.001222 0.000234 0.000053 0.004933 14 O -0.000054 -0.007231 -0.001239 0.001465 15 C -0.065295 0.045734 0.056976 0.062422 16 C 0.448730 -0.051490 -0.030686 0.036950 17 C -0.049164 -0.007888 -0.007354 0.050639 18 C 0.019162 -0.002052 -0.002201 -0.005188 19 C 0.002009 0.085059 0.003571 0.016225 20 C 0.006502 -0.099514 -0.012899 -0.073416 21 H -0.000313 0.000487 0.000052 -0.000115 22 H 0.000092 0.000097 0.000004 0.000024 23 H -0.000385 -0.000009 -0.000001 -0.000004 24 H -0.005006 0.000019 0.000009 -0.000063 25 H 0.548582 0.000391 0.000476 0.007048 26 O 0.000391 8.038761 0.248815 -0.043039 27 H 0.000476 0.248815 0.442999 -0.005266 28 H 0.007048 -0.043039 -0.005266 0.602258 Mulliken charges: 1 1 C -0.053240 2 C -0.125575 3 C 0.883602 4 C -0.532252 5 C -0.440850 6 C -0.024964 7 C -0.285121 8 C 0.158961 9 H 0.125114 10 H 0.112003 11 H 0.114166 12 H 0.112211 13 H 0.107320 14 O -0.458319 15 C 1.168829 16 C -0.259089 17 C -0.210632 18 C -0.103868 19 C -0.369335 20 C -0.497816 21 H 0.122283 22 H 0.108636 23 H 0.108053 24 H 0.108458 25 H 0.113313 26 O -0.384899 27 H 0.280249 28 H 0.122763 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069523 2 C -0.125575 3 C 0.883602 4 C -0.424933 5 C -0.328639 6 C 0.089202 7 C -0.173118 8 C 0.284075 14 O -0.458319 15 C 1.168829 16 C -0.145777 17 C -0.102174 18 C 0.004185 19 C -0.260700 20 C -0.375533 26 O -0.104650 Electronic spatial extent (au): = 3695.8301 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4014 Y= -5.7576 Z= -2.3808 Tot= 6.2433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8861 YY= -104.7709 ZZ= -83.4348 XY= -3.3508 XZ= 2.4325 YZ= -0.1268 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4778 YY= -15.4069 ZZ= 5.9291 XY= -3.3508 XZ= 2.4325 YZ= -0.1268 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9350 YYY= -43.8706 ZZZ= -7.1764 XYY= -8.3242 XXY= -29.0252 XXZ= 16.6390 XZZ= -11.6372 YZZ= 3.6256 YYZ= -15.6582 XYZ= 8.7621 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3139.2106 YYYY= -1316.0234 ZZZZ= -577.5862 XXXY= -71.4409 XXXZ= 61.5872 YYYX= -9.5660 YYYZ= 0.5767 ZZZX= 12.2278 ZZZY= 3.7290 XXYY= -635.9178 XXZZ= -576.9241 YYZZ= -288.4814 XXYZ= -22.9933 YYXZ= -0.0428 ZZXY= -11.7137 N-N= 1.009077019024D+03 E-N=-3.628836004852D+03 KE= 6.885083702300D+02 B after Tr= -0.038693 -0.055016 0.057063 Rot= 0.999930 -0.006081 -0.005765 -0.008377 Ang= -1.36 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,19,A21,20,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,15,A23,20,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.53691678 B2=1.49449491 B3=1.39981948 B4=1.39039412 B5=1.39123865 B6=1.39410705 B7=1.40135533 B8=1.08207209 B9=1.08317258 B10=1.08338431 B11=1.08299224 B12=1.08100727 B13=1.2162549 B14=1.52204369 B15=1.39467966 B16=1.39262152 B17=1.39094748 B18=1.39365093 B19=1.39787393 B20=1.08364464 B21=1.08345651 B22=1.08338585 B23=1.08340881 B24=1.08437878 B25=1.42473679 B26=0.9653858 B27=1.09373228 A1=118.97928762 A2=123.34006193 A3=120.39773874 A4=120.15575558 A5=119.91593345 A6=118.89534891 A7=118.76637373 A8=119.9303071 A9=120.06105025 A10=119.70599993 A11=118.65649779 A12=120.07260531 A13=110.79045799 A14=120.50405656 A15=120.54253555 A16=120.0244272 A17=119.7648843 A18=119.10627814 A19=119.77634206 A20=119.78544123 A21=120.09864663 A22=120.18110048 A23=119.82511683 A24=107.26501698 A25=107.47766835 A26=108.44531768 D1=16.95589109 D2=178.96282664 D3=0.45119343 D4=-0.28356295 D5=-0.1689467 D6=179.99605257 D7=-179.54197024 D8=179.7904085 D9=-179.46553947 D10=179.5942076 D11=-178.23914617 D12=73.45061151 D13=-126.09716157 D14=-178.18462347 D15=0.03492959 D16=0.12294091 D17=-0.12798395 D18=-179.65410429 D19=179.93967818 D20=179.90486616 D21=-179.66326041 D22=179.51448523 D23=-163.90548085 D24=-177.64282387 D25=-45.76982358 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\21- Jul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity\\C14H12O2 benzoin C\\0,1\C,-0.026153034,0.075139906 9,-0.0569362767\C,-0.0423059869,0.2025329062,1.4746065083\C,1.23880785 14,0.044791073,2.227852741\C,2.5001145101,0.1273031531,1.6263613991\C, 3.6540136116,-0.0078447878,2.3901988833\C,3.5629473606,-0.2359302392,3 .7595888783\C,2.3117532766,-0.3232758925,4.3682090964\C,1.1605752914,- 0.1793816144,3.6089476061\H,0.1845220011,-0.2427336693,4.0717504821\H, 2.2374070282,-0.5035804223,5.4336788253\H,4.4634209677,-0.3447635021,4 .3520618009\H,4.6241758053,0.0665711264,1.9146783428\H,2.5991022637,0. 3106049914,0.5656170494\O,-1.0911739817,0.396502635,2.0590101873\C,0.1 499174182,-1.3773260158,-0.4764108865\C,1.1725895012,-1.7424506703,-1. 3516006672\C,1.3113733926,-3.0648842076,-1.7654886563\C,0.4257711198,- 4.0343631656,-1.3066269475\C,-0.6006882581,-3.676567469,-0.4344880329\ C,-0.7374273876,-2.3567867933,-0.0210788062\H,-1.5394105418,-2.0840952 548,0.6547525778\H,-1.2934740404,-4.4278295239,-0.0745836215\H,0.53236 62134,-5.0637794105,-1.627040074\H,2.1084573704,-3.3345516316,-2.44791 90688\H,1.8626882608,-0.9906693232,-1.7182965083\O,-1.2469130505,0.628 4107828,-0.5401662868\H,-1.2566716109,0.5160990004,-1.4989470633\H,0.8 157797731,0.6563743351,-0.4436738952\\Version=ES64L-G16RevC.01\State=1 -A\HF=-691.3701681\RMSD=5.845e-09\RMSF=3.896e-06\Dipole=2.1382332,-0.8 519978,-0.8576149\Quadrupole=-4.0691047,-3.3585903,7.427695,7.5224899, 3.0813584,-1.4306648\PG=C01 [X(C14H12O2)]\\@ The archive entry for this job was punched. REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 12 hours 30 minutes 20.2 seconds. Elapsed time: 0 days 1 hours 2 minutes 49.6 seconds. File lengths (MBytes): RWF= 237 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 21 21:28:16 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/630953/Gau-25307.chk" ------------------ C14H12O2 benzoin C ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.026153034,0.0751399069,-0.0569362767 C,0,-0.0423059869,0.2025329062,1.4746065083 C,0,1.2388078514,0.044791073,2.227852741 C,0,2.5001145101,0.1273031531,1.6263613991 C,0,3.6540136116,-0.0078447878,2.3901988833 C,0,3.5629473606,-0.2359302392,3.7595888783 C,0,2.3117532766,-0.3232758925,4.3682090964 C,0,1.1605752914,-0.1793816144,3.6089476061 H,0,0.1845220011,-0.2427336693,4.0717504821 H,0,2.2374070282,-0.5035804223,5.4336788253 H,0,4.4634209677,-0.3447635021,4.3520618009 H,0,4.6241758053,0.0665711264,1.9146783428 H,0,2.5991022637,0.3106049914,0.5656170494 O,0,-1.0911739817,0.396502635,2.0590101873 C,0,0.1499174182,-1.3773260158,-0.4764108865 C,0,1.1725895012,-1.7424506703,-1.3516006672 C,0,1.3113733926,-3.0648842076,-1.7654886563 C,0,0.4257711198,-4.0343631656,-1.3066269475 C,0,-0.6006882581,-3.676567469,-0.4344880329 C,0,-0.7374273876,-2.3567867933,-0.0210788062 H,0,-1.5394105418,-2.0840952548,0.6547525778 H,0,-1.2934740404,-4.4278295239,-0.0745836215 H,0,0.5323662134,-5.0637794105,-1.627040074 H,0,2.1084573704,-3.3345516316,-2.4479190688 H,0,1.8626882608,-0.9906693232,-1.7182965083 O,0,-1.2469130505,0.6284107828,-0.5401662868 H,0,-1.2566716109,0.5160990004,-1.4989470633 H,0,0.8157797731,0.6563743351,-0.4436738952 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5369 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.522 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4247 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4945 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2163 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3998 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4014 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3904 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.081 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3912 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.083 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3941 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3865 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0821 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3947 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3979 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3926 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0844 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3909 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0834 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3937 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3898 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0835 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0836 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9654 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.7905 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 107.265 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.4453 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 112.0999 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.7011 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 109.4676 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9793 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.0726 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.9242 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.3401 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.7592 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.8953 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.3977 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.9401 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.6565 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1558 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.706 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.1382 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9159 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.023 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0611 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9729 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0968 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9303 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.66 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.7664 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.5731 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 120.5041 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 120.3609 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.1063 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.5425 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.8251 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.6314 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.0244 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.7941 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1811 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.7649 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.1364 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.0986 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.1607 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0537 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.7854 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.4009 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.7763 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.8222 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 107.4777 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 73.4506 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -104.7885 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -163.9055 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 17.8554 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -45.7698 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) 135.991 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -126.0972 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 55.8707 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) 114.1139 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) -63.9183 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) -7.0309 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) 174.937 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -177.6428 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -55.8146 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) 64.8874 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 16.9559 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -163.9031 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -164.8205 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 14.3206 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 178.9628 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -0.1604 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.1689 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) -179.2922 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -179.4621 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 0.8157 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.2817 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.9961 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.4512 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.4655 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 179.5942 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) -0.3225 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.2836 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.7609 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.6328 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.3228 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.1652 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.8263 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.7904 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.2181 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.4495 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.8333 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.542 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.1752 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -178.1846 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 1.4578 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.128 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.5145 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 178.1235 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -1.5946 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) 0.064 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.6541 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.0349 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.822 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.6082 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.1788 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.1229 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) -179.9687 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.6633 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.2451 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.1867 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.967 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9049 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.0586 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) 0.093 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.811 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) 179.9397 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.3423 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 -0.026153 0.075140 -0.056936 2 6 0 -0.042306 0.202533 1.474607 3 6 0 1.238808 0.044791 2.227853 4 6 0 2.500115 0.127303 1.626361 5 6 0 3.654014 -0.007845 2.390199 6 6 0 3.562947 -0.235930 3.759589 7 6 0 2.311753 -0.323276 4.368209 8 6 0 1.160575 -0.179382 3.608948 9 1 0 0.184522 -0.242734 4.071750 10 1 0 2.237407 -0.503580 5.433679 11 1 0 4.463421 -0.344764 4.352062 12 1 0 4.624176 0.066571 1.914678 13 1 0 2.599102 0.310605 0.565617 14 8 0 -1.091174 0.396503 2.059010 15 6 0 0.149917 -1.377326 -0.476411 16 6 0 1.172590 -1.742451 -1.351601 17 6 0 1.311373 -3.064884 -1.765489 18 6 0 0.425771 -4.034363 -1.306627 19 6 0 -0.600688 -3.676567 -0.434488 20 6 0 -0.737427 -2.356787 -0.021079 21 1 0 -1.539411 -2.084095 0.654753 22 1 0 -1.293474 -4.427830 -0.074584 23 1 0 0.532366 -5.063779 -1.627040 24 1 0 2.108457 -3.334552 -2.447919 25 1 0 1.862688 -0.990669 -1.718297 26 8 0 -1.246913 0.628411 -0.540166 27 1 0 -1.256672 0.516099 -1.498947 28 1 0 0.815780 0.656374 -0.443674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536917 0.000000 3 C 2.611763 1.494495 0.000000 4 C 3.036155 2.548056 1.399819 0.000000 5 C 4.420292 3.813836 2.421228 1.390394 0.000000 6 C 5.248264 4.290833 2.797614 2.410853 1.391239 7 C 5.020603 3.767095 2.422356 2.785001 2.411158 8 C 3.861581 2.479555 1.401355 2.412275 2.780649 9 H 4.146261 2.644782 2.143396 3.388041 3.862662 10 H 5.967032 4.622763 3.402239 3.868164 3.393420 11 H 6.306493 5.374091 3.880998 3.392177 2.148851 12 H 5.051029 4.689158 3.399892 2.144400 1.082992 13 H 2.708317 2.795528 2.164275 1.081007 2.131513 14 O 2.390559 1.216255 2.362419 3.627259 4.773886 15 C 1.522044 2.517811 3.243631 3.494136 4.729865 16 C 2.533135 3.639558 4.001388 3.758532 4.813251 17 C 3.816789 4.796528 5.061830 4.807059 5.665968 18 C 4.319025 5.089759 5.458303 5.497707 6.348301 19 C 3.814177 4.359341 4.931563 5.322735 6.288153 20 C 2.534061 3.044731 3.838069 4.400732 5.533222 21 H 2.731070 2.853445 3.837356 4.706598 5.856129 22 H 4.677943 5.040404 5.631874 6.167152 7.077362 23 H 5.402376 6.138771 6.438692 6.434593 7.172543 24 H 4.679675 5.702890 5.834303 5.360746 6.071500 25 H 2.731994 3.904787 4.127166 3.583701 4.588521 26 O 1.424737 2.385741 3.765813 4.357197 5.745515 27 H 1.946283 3.227232 4.509832 4.902260 6.286080 28 H 1.093732 2.149903 2.773092 2.720652 4.065414 6 7 8 9 10 6 C 0.000000 7 C 1.394107 0.000000 8 C 2.407755 1.386504 0.000000 9 H 3.392823 2.149299 1.082072 0.000000 10 H 2.152039 1.083173 2.143435 2.477343 0.000000 11 H 1.083384 2.151836 3.389448 4.289284 2.479971 12 H 2.149746 3.393979 3.863621 4.945620 4.290117 13 H 3.380703 3.865757 3.401662 4.292942 4.948914 14 O 4.995276 4.174972 2.793622 2.467214 4.824727 15 C 5.558350 5.408780 4.375689 4.687672 6.328523 16 C 5.840177 6.002331 5.200997 5.712982 6.979159 17 C 6.602957 6.792601 6.101920 6.580858 7.697131 18 C 7.066577 7.037959 6.289968 6.584952 7.821776 19 C 6.838430 6.541619 5.628653 5.719611 7.249691 20 C 6.106120 5.718262 4.639030 4.697921 6.483702 21 H 6.252182 5.632203 4.432282 4.247167 6.292894 22 H 7.473803 7.041550 6.135150 6.073844 7.629404 23 H 7.842724 7.847395 7.188015 7.472596 8.576499 24 H 7.088734 7.454443 6.894869 7.467728 8.375596 25 H 5.785131 6.139432 5.434214 6.074561 7.178330 26 O 6.509204 6.136934 4.864532 4.906901 7.007761 27 H 7.172620 6.918217 5.693625 5.803924 7.830047 28 H 5.100054 5.133407 4.152242 4.647143 6.157093 11 12 13 14 15 11 H 0.000000 12 H 2.477070 0.000000 13 H 4.271107 2.445494 0.000000 14 O 6.054840 5.726684 3.981927 0.000000 15 C 6.556420 5.274574 3.151736 3.333937 0.000000 16 C 6.731632 5.084741 3.150508 4.618659 1.394680 17 C 7.399925 5.858695 4.299561 5.690362 2.420445 18 C 7.869976 6.694854 5.206478 5.767253 2.797356 19 C 7.723806 6.843163 5.209262 4.800834 2.419024 20 C 7.086707 6.194078 4.311800 3.468791 1.397874 21 H 7.261498 6.648502 4.782240 2.885519 2.152413 22 H 8.331174 7.692554 6.165612 5.278951 3.398590 23 H 8.571579 7.457022 6.161424 6.785096 3.880741 24 H 7.792588 6.076901 4.754924 6.668644 3.399037 25 H 6.635530 4.684237 2.729813 4.991753 2.150667 26 O 7.582142 6.388397 4.014423 2.614145 2.445032 27 H 8.227688 6.814637 4.378544 3.563812 2.570823 28 H 6.107917 4.518138 2.078091 3.157124 2.140183 16 17 18 19 20 16 C 0.000000 17 C 1.392622 0.000000 18 C 2.410938 1.390947 0.000000 19 C 2.779643 2.408672 1.393651 0.000000 20 C 2.407460 2.782436 2.412453 1.389757 0.000000 21 H 3.390740 3.866068 3.393007 2.145603 1.083645 22 H 3.863095 3.391461 2.151407 1.083457 2.145057 23 H 3.393667 2.149791 1.083386 2.151825 3.394009 24 H 2.147684 1.083409 2.150283 3.392691 3.865830 25 H 1.084379 2.146752 3.390911 3.863992 3.392260 26 O 3.483303 4.656895 5.012663 4.354493 3.072529 27 H 3.320251 4.414673 4.855338 4.375139 3.272183 28 H 2.589596 3.980022 4.785375 4.558602 3.416164 21 22 23 24 25 21 H 0.000000 22 H 2.466882 0.000000 23 H 4.286882 2.479566 0.000000 24 H 4.949460 4.289652 2.479543 0.000000 25 H 4.289664 4.947446 4.285827 2.467091 0.000000 26 O 2.978435 5.077844 6.062026 5.532007 3.698517 27 H 3.388122 5.145153 5.861067 5.201168 3.471148 28 H 3.776723 5.516730 5.848148 4.649248 2.330973 26 27 28 26 O 0.000000 27 H 0.965386 0.000000 28 H 2.065138 2.329878 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676865 1.235165 -0.896968 2 6 0 0.574175 1.430763 -0.025905 3 6 0 1.633059 0.376135 -0.032315 4 6 0 1.731963 -0.608780 -1.022091 5 6 0 2.755750 -1.548593 -0.979592 6 6 0 3.685957 -1.522469 0.054612 7 6 0 3.594701 -0.547993 1.047387 8 6 0 2.579637 0.395338 1.000844 9 1 0 2.501248 1.157631 1.764810 10 1 0 4.315690 -0.526652 1.855461 11 1 0 4.480533 -2.258182 0.087726 12 1 0 2.826738 -2.300347 -1.755928 13 1 0 1.026445 -0.647385 -1.840217 14 8 0 0.677708 2.416157 0.679471 15 6 0 -1.593828 0.179322 -0.296144 16 6 0 -2.014297 -0.910030 -1.058804 17 6 0 -2.883296 -1.856574 -0.521879 18 6 0 -3.340013 -1.720027 0.784834 19 6 0 -2.926877 -0.632382 1.552044 20 6 0 -2.058600 0.310896 1.015621 21 1 0 -1.743313 1.156107 1.616035 22 1 0 -3.280157 -0.521133 2.570226 23 1 0 -4.015686 -2.455587 1.204527 24 1 0 -3.204441 -2.696527 -1.126130 25 1 0 -1.667234 -1.019308 -2.080315 26 8 0 -1.318293 2.502629 -1.006428 27 1 0 -2.124717 2.375928 -1.521789 28 1 0 -0.359221 0.900533 -1.888620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8189510 0.3729936 0.3152182 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.0770190241 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.54D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630953/Gau-25307.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 14309568. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 499. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 499 476. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 476. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 881 244. Error on total polarization charges = 0.01746 SCF Done: E(RB3LYP) = -691.370168093 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 504 NBasis= 504 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 504 NOA= 56 NOB= 56 NVA= 448 NVB= 448 **** Warning!!: The largest alpha MO coefficient is 0.15180938D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.88D-14 1.15D-09 XBig12= 2.10D+02 6.53D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.88D-14 1.15D-09 XBig12= 4.59D+01 7.92D-01. 84 vectors produced by pass 2 Test12= 2.88D-14 1.15D-09 XBig12= 4.85D-01 6.51D-02. 84 vectors produced by pass 3 Test12= 2.88D-14 1.15D-09 XBig12= 2.11D-03 2.88D-03. 84 vectors produced by pass 4 Test12= 2.88D-14 1.15D-09 XBig12= 5.39D-06 1.43D-04. 79 vectors produced by pass 5 Test12= 2.88D-14 1.15D-09 XBig12= 8.12D-09 5.43D-06. 33 vectors produced by pass 6 Test12= 2.88D-14 1.15D-09 XBig12= 1.08D-11 1.90D-07. 3 vectors produced by pass 7 Test12= 2.88D-14 1.15D-09 XBig12= 1.50D-14 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 535 with 87 vectors. Isotropic polarizability for W= 0.000000 228.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14096 -19.12892 -10.27705 -10.24711 -10.19847 Alpha occ. eigenvalues -- -10.19611 -10.19445 -10.19094 -10.18956 -10.18737 Alpha occ. eigenvalues -- -10.18675 -10.18554 -10.18405 -10.18344 -10.18305 Alpha occ. eigenvalues -- -10.18260 -1.06886 -1.03664 -0.87802 -0.87237 Alpha occ. eigenvalues -- -0.79633 -0.77208 -0.76518 -0.76008 -0.71550 Alpha occ. eigenvalues -- -0.64456 -0.62335 -0.62183 -0.60762 -0.56723 Alpha occ. eigenvalues -- -0.54707 -0.52468 -0.51421 -0.48808 -0.48365 Alpha occ. eigenvalues -- -0.46963 -0.45846 -0.45044 -0.44772 -0.44277 Alpha occ. eigenvalues -- -0.43625 -0.43202 -0.40996 -0.39138 -0.37933 Alpha occ. eigenvalues -- -0.37597 -0.37253 -0.36167 -0.35864 -0.35173 Alpha occ. eigenvalues -- -0.30432 -0.28116 -0.27611 -0.27222 -0.26803 Alpha occ. eigenvalues -- -0.25845 Alpha virt. eigenvalues -- -0.07818 -0.03493 -0.02546 -0.02218 -0.00296 Alpha virt. eigenvalues -- 0.00998 0.01333 0.01484 0.02103 0.03140 Alpha virt. eigenvalues -- 0.03473 0.03971 0.04013 0.04605 0.05445 Alpha virt. eigenvalues -- 0.05694 0.06715 0.07143 0.07366 0.07611 Alpha virt. eigenvalues -- 0.08341 0.08757 0.09677 0.10358 0.10663 Alpha virt. eigenvalues -- 0.11019 0.11319 0.11816 0.12093 0.12698 Alpha virt. eigenvalues -- 0.12796 0.13253 0.14418 0.14627 0.14921 Alpha virt. eigenvalues -- 0.14980 0.15563 0.15670 0.15900 0.16364 Alpha virt. eigenvalues -- 0.16684 0.17086 0.17545 0.17864 0.18354 Alpha virt. eigenvalues -- 0.18871 0.18983 0.19316 0.19870 0.20023 Alpha virt. eigenvalues -- 0.20299 0.21057 0.21189 0.21386 0.21822 Alpha virt. eigenvalues -- 0.21877 0.22313 0.22621 0.22926 0.23112 Alpha virt. eigenvalues -- 0.23269 0.23667 0.23783 0.24681 0.24969 Alpha virt. eigenvalues -- 0.25265 0.25653 0.26124 0.26408 0.27189 Alpha virt. eigenvalues -- 0.27310 0.27639 0.28342 0.28576 0.28865 Alpha virt. eigenvalues -- 0.29444 0.29978 0.30457 0.30848 0.31646 Alpha virt. eigenvalues -- 0.32205 0.32392 0.33018 0.33750 0.34153 Alpha virt. eigenvalues -- 0.34336 0.34930 0.36126 0.36919 0.38610 Alpha virt. eigenvalues -- 0.39007 0.40225 0.41967 0.42953 0.44178 Alpha virt. eigenvalues -- 0.45727 0.46265 0.46876 0.48544 0.49028 Alpha virt. eigenvalues -- 0.49414 0.50305 0.50649 0.50916 0.51307 Alpha virt. eigenvalues -- 0.51654 0.52273 0.52795 0.53114 0.53733 Alpha virt. eigenvalues -- 0.54143 0.54903 0.55038 0.55485 0.56341 Alpha virt. eigenvalues -- 0.56851 0.58541 0.59209 0.59366 0.60470 Alpha virt. eigenvalues -- 0.60930 0.61826 0.62794 0.63333 0.63687 Alpha virt. eigenvalues -- 0.64000 0.64134 0.64443 0.65126 0.65447 Alpha virt. eigenvalues -- 0.65694 0.66370 0.66770 0.67644 0.68193 Alpha virt. eigenvalues -- 0.69012 0.69473 0.70571 0.70851 0.71236 Alpha virt. eigenvalues -- 0.71684 0.72997 0.73454 0.73866 0.75106 Alpha virt. eigenvalues -- 0.76096 0.76152 0.76701 0.77295 0.77740 Alpha virt. eigenvalues -- 0.78387 0.79325 0.79741 0.80345 0.80727 Alpha virt. eigenvalues -- 0.80827 0.81299 0.81747 0.82066 0.82659 Alpha virt. eigenvalues -- 0.82937 0.83746 0.84115 0.84401 0.85125 Alpha virt. eigenvalues -- 0.86270 0.86646 0.87887 0.89012 0.90667 Alpha virt. eigenvalues -- 0.91124 0.94928 0.97187 0.97453 0.99107 Alpha virt. eigenvalues -- 0.99620 1.01740 1.03389 1.04277 1.06402 Alpha virt. eigenvalues -- 1.06860 1.08556 1.09983 1.11302 1.12296 Alpha virt. eigenvalues -- 1.13100 1.14133 1.15280 1.16273 1.16983 Alpha virt. eigenvalues -- 1.17647 1.18563 1.19808 1.20339 1.21549 Alpha virt. eigenvalues -- 1.22484 1.23368 1.24108 1.24310 1.25312 Alpha virt. eigenvalues -- 1.26304 1.26525 1.27729 1.27892 1.31235 Alpha virt. eigenvalues -- 1.31579 1.31800 1.33016 1.33474 1.33820 Alpha virt. eigenvalues -- 1.34302 1.34678 1.35182 1.35826 1.37180 Alpha virt. eigenvalues -- 1.37449 1.39051 1.41477 1.41975 1.44549 Alpha virt. eigenvalues -- 1.44914 1.47460 1.48230 1.49501 1.50198 Alpha virt. eigenvalues -- 1.51671 1.53184 1.54385 1.55468 1.56519 Alpha virt. eigenvalues -- 1.56889 1.58044 1.59282 1.60127 1.61726 Alpha virt. eigenvalues -- 1.62045 1.64659 1.65403 1.65841 1.66478 Alpha virt. eigenvalues -- 1.68168 1.72161 1.72755 1.73849 1.74960 Alpha virt. eigenvalues -- 1.77965 1.78542 1.79174 1.79664 1.80814 Alpha virt. eigenvalues -- 1.84208 1.88642 1.91620 1.93912 1.94355 Alpha virt. eigenvalues -- 1.95033 1.95851 1.99353 2.00242 2.02872 Alpha virt. eigenvalues -- 2.06971 2.10406 2.13908 2.15942 2.17825 Alpha virt. eigenvalues -- 2.19320 2.20958 2.22728 2.23742 2.31380 Alpha virt. eigenvalues -- 2.33165 2.33457 2.34323 2.35452 2.37980 Alpha virt. eigenvalues -- 2.41095 2.42755 2.47753 2.56904 2.57822 Alpha virt. eigenvalues -- 2.60358 2.62084 2.64119 2.64513 2.65613 Alpha virt. eigenvalues -- 2.66524 2.66645 2.67066 2.67996 2.72895 Alpha virt. eigenvalues -- 2.73517 2.74325 2.74842 2.76004 2.76729 Alpha virt. eigenvalues -- 2.77861 2.78763 2.80593 2.83009 2.83528 Alpha virt. eigenvalues -- 2.84037 2.84277 2.85635 2.88407 2.89532 Alpha virt. eigenvalues -- 2.90647 2.91824 2.93164 2.95946 2.97041 Alpha virt. eigenvalues -- 2.97679 2.98889 3.02729 3.04165 3.06987 Alpha virt. eigenvalues -- 3.07723 3.10903 3.11076 3.11335 3.12126 Alpha virt. eigenvalues -- 3.13034 3.14806 3.15502 3.16318 3.18232 Alpha virt. eigenvalues -- 3.18738 3.22355 3.23840 3.25826 3.28185 Alpha virt. eigenvalues -- 3.28483 3.29391 3.29499 3.30115 3.30406 Alpha virt. eigenvalues -- 3.31387 3.32721 3.33880 3.34261 3.36003 Alpha virt. eigenvalues -- 3.36524 3.38203 3.41305 3.42427 3.43771 Alpha virt. eigenvalues -- 3.44301 3.45488 3.45798 3.48319 3.48816 Alpha virt. eigenvalues -- 3.50365 3.50735 3.52033 3.55022 3.55575 Alpha virt. eigenvalues -- 3.56524 3.56806 3.57734 3.58240 3.59290 Alpha virt. eigenvalues -- 3.59702 3.60848 3.61715 3.62181 3.62856 Alpha virt. eigenvalues -- 3.64852 3.66153 3.67239 3.68019 3.70092 Alpha virt. eigenvalues -- 3.70575 3.72219 3.74158 3.74734 3.75591 Alpha virt. eigenvalues -- 3.75807 3.76323 3.76544 3.77920 3.80265 Alpha virt. eigenvalues -- 3.82310 3.84290 3.85787 3.87166 3.88967 Alpha virt. eigenvalues -- 3.90434 3.91223 3.92177 3.92752 3.94078 Alpha virt. eigenvalues -- 3.94216 3.95074 3.96435 3.97382 4.00512 Alpha virt. eigenvalues -- 4.03337 4.08010 4.10466 4.10818 4.11864 Alpha virt. eigenvalues -- 4.15374 4.19587 4.29214 4.38154 4.53119 Alpha virt. eigenvalues -- 4.53204 4.56796 4.58625 4.64212 4.66345 Alpha virt. eigenvalues -- 4.81938 4.82676 4.87329 4.91967 5.12331 Alpha virt. eigenvalues -- 5.13629 5.28805 5.29383 5.36992 5.48501 Alpha virt. eigenvalues -- 5.87505 6.06311 6.82634 6.87008 6.89389 Alpha virt. eigenvalues -- 7.03297 7.04228 7.08974 7.20190 7.26357 Alpha virt. eigenvalues -- 7.27820 7.39360 23.66829 23.67751 23.89716 Alpha virt. eigenvalues -- 23.98684 23.99704 24.00449 24.04299 24.08871 Alpha virt. eigenvalues -- 24.09284 24.11278 24.12849 24.14139 24.18054 Alpha virt. eigenvalues -- 24.19440 50.00499 50.05106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.970033 -1.071110 -0.317273 0.472974 -0.385524 0.021708 2 C -1.071110 7.877649 -1.829799 0.193550 0.153598 0.032431 3 C -0.317273 -1.829799 8.861386 -0.432504 -0.063421 -0.643309 4 C 0.472974 0.193550 -0.432504 8.857901 -0.970744 0.354321 5 C -0.385524 0.153598 -0.063421 -0.970744 7.248313 0.061076 6 C 0.021708 0.032431 -0.643309 0.354321 0.061076 5.382689 7 C -0.253524 -0.453861 0.541886 -0.419798 0.697711 0.137370 8 C -0.435405 0.781733 -1.179226 -1.466966 -0.895079 0.371650 9 H 0.004338 0.012307 -0.118586 0.005895 -0.008119 0.029101 10 H 0.000556 0.002553 0.020462 -0.010521 0.023387 -0.081999 11 H 0.000210 0.000216 -0.005427 0.031414 -0.081352 0.456179 12 H 0.002032 -0.001128 0.036241 -0.067577 0.440009 -0.083963 13 H -0.021639 -0.008663 -0.070417 0.403717 -0.033948 0.018615 14 O 0.006370 0.452987 -0.030969 -0.020799 0.004739 -0.007736 15 C -2.405909 0.000517 0.276372 0.083986 0.100368 -0.028193 16 C 1.206729 -0.503846 -0.525812 0.345762 0.199173 0.033858 17 C -0.516606 -0.011761 -0.114203 -0.020735 0.088206 0.008051 18 C 0.104652 -0.005781 0.021121 -0.031977 -0.003688 -0.000505 19 C -1.236725 0.254436 0.038421 -0.137223 0.016316 -0.000594 20 C 0.522363 0.242789 0.711349 -0.601227 -0.187992 -0.035703 21 H -0.010214 0.018899 -0.011571 -0.002818 -0.000068 0.000003 22 H 0.000553 0.001217 -0.000485 0.000147 -0.000002 0.000004 23 H 0.001732 -0.000450 0.000038 -0.000012 -0.000020 -0.000001 24 H 0.002215 0.001317 0.000065 -0.000160 -0.000269 -0.000019 25 H -0.026262 0.006002 -0.009833 -0.002776 0.006523 0.000129 26 O 0.207555 -0.046053 0.004508 -0.019160 -0.009626 -0.000593 27 H 0.031854 0.004673 -0.010442 0.003470 0.000836 0.000058 28 H 0.177556 0.021152 -0.032174 -0.015887 0.040446 0.000335 7 8 9 10 11 12 1 C -0.253524 -0.435405 0.004338 0.000556 0.000210 0.002032 2 C -0.453861 0.781733 0.012307 0.002553 0.000216 -0.001128 3 C 0.541886 -1.179226 -0.118586 0.020462 -0.005427 0.036241 4 C -0.419798 -1.466966 0.005895 -0.010521 0.031414 -0.067577 5 C 0.697711 -0.895079 -0.008119 0.023387 -0.081352 0.440009 6 C 0.137370 0.371650 0.029101 -0.081999 0.456179 -0.083963 7 C 6.879902 -1.277585 -0.077786 0.437859 -0.080872 0.021348 8 C -1.277585 9.358978 0.491518 -0.048504 0.023190 -0.002638 9 H -0.077786 0.491518 0.534087 -0.005309 -0.000325 0.000088 10 H 0.437859 -0.048504 -0.005309 0.554592 -0.005023 -0.000338 11 H -0.080872 0.023190 -0.000325 -0.005023 0.553089 -0.004959 12 H 0.021348 -0.002638 0.000088 -0.000338 -0.004959 0.553719 13 H -0.005540 0.023941 -0.000324 0.000102 -0.000387 -0.005123 14 O 0.038471 -0.127088 0.007220 0.000163 0.000001 0.000025 15 C 0.011639 -0.090110 -0.000974 0.000120 -0.000157 -0.000571 16 C -0.041554 -0.181502 -0.000607 0.000110 0.000017 0.000612 17 C 0.011111 0.049990 0.000216 0.000000 -0.000026 0.000204 18 C 0.000789 0.011804 0.000019 -0.000005 0.000007 0.000064 19 C 0.066300 0.155715 0.000066 -0.000015 -0.000014 -0.000039 20 C 0.041623 0.217112 0.001850 -0.000192 0.000054 -0.000196 21 H -0.000374 0.003868 0.000029 0.000000 -0.000000 0.000000 22 H 0.000015 -0.000070 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000002 -0.000029 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000020 0.000147 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000131 -0.001222 -0.000000 0.000000 0.000000 -0.000004 26 O 0.006413 0.033359 0.000125 -0.000001 -0.000000 -0.000002 27 H -0.000839 -0.003169 0.000000 0.000000 -0.000000 0.000000 28 H 0.004270 0.026627 0.000056 -0.000000 -0.000000 -0.000017 13 14 15 16 17 18 1 C -0.021639 0.006370 -2.405909 1.206729 -0.516606 0.104652 2 C -0.008663 0.452987 0.000517 -0.503846 -0.011761 -0.005781 3 C -0.070417 -0.030969 0.276372 -0.525812 -0.114203 0.021121 4 C 0.403717 -0.020799 0.083986 0.345762 -0.020735 -0.031977 5 C -0.033948 0.004739 0.100368 0.199173 0.088206 -0.003688 6 C 0.018615 -0.007736 -0.028193 0.033858 0.008051 -0.000505 7 C -0.005540 0.038471 0.011639 -0.041554 0.011111 0.000789 8 C 0.023941 -0.127088 -0.090110 -0.181502 0.049990 0.011804 9 H -0.000324 0.007220 -0.000974 -0.000607 0.000216 0.000019 10 H 0.000102 0.000163 0.000120 0.000110 0.000000 -0.000005 11 H -0.000387 0.000001 -0.000157 0.000017 -0.000026 0.000007 12 H -0.005123 0.000025 -0.000571 0.000612 0.000204 0.000064 13 H 0.564065 0.000826 0.011201 0.014909 0.006809 -0.000348 14 O 0.000826 8.166586 -0.018992 -0.007306 0.000867 0.000667 15 C 0.011201 -0.018992 10.452773 -1.143136 0.379151 -1.083329 16 C 0.014909 -0.007306 -1.143136 10.103457 -0.327969 0.292219 17 C 0.006809 0.000867 0.379151 -0.327969 6.572963 0.132509 18 C -0.000348 0.000667 -1.083329 0.292219 0.132509 5.623757 19 C 0.000364 0.035310 0.329066 -1.231132 0.825234 0.205276 20 C -0.011942 -0.037205 -2.102694 -2.374895 -1.226729 0.507731 21 H 0.000005 0.001234 -0.082934 0.017851 -0.010484 0.027730 22 H 0.000000 0.000008 0.037706 -0.009975 0.027778 -0.090129 23 H -0.000000 -0.000000 -0.010416 0.031446 -0.089016 0.462179 24 H 0.000013 -0.000003 0.015853 -0.042826 0.438840 -0.080613 25 H 0.001222 -0.000054 -0.065295 0.448730 -0.049164 0.019162 26 O 0.000234 -0.007231 0.045734 -0.051490 -0.007888 -0.002052 27 H 0.000053 -0.001239 0.056976 -0.030686 -0.007354 -0.002201 28 H 0.004933 0.001465 0.062422 0.036950 0.050639 -0.005188 19 20 21 22 23 24 1 C -1.236725 0.522363 -0.010214 0.000553 0.001732 0.002215 2 C 0.254436 0.242789 0.018899 0.001217 -0.000450 0.001317 3 C 0.038421 0.711349 -0.011571 -0.000485 0.000038 0.000065 4 C -0.137223 -0.601227 -0.002818 0.000147 -0.000012 -0.000160 5 C 0.016316 -0.187992 -0.000068 -0.000002 -0.000020 -0.000269 6 C -0.000594 -0.035703 0.000003 0.000004 -0.000001 -0.000019 7 C 0.066300 0.041623 -0.000374 0.000015 -0.000002 0.000020 8 C 0.155715 0.217112 0.003868 -0.000070 -0.000029 0.000147 9 H 0.000066 0.001850 0.000029 -0.000000 0.000000 -0.000000 10 H -0.000015 -0.000192 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000014 0.000054 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000039 -0.000196 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000364 -0.011942 0.000005 0.000000 -0.000000 0.000013 14 O 0.035310 -0.037205 0.001234 0.000008 -0.000000 -0.000003 15 C 0.329066 -2.102694 -0.082934 0.037706 -0.010416 0.015853 16 C -1.231132 -2.374895 0.017851 -0.009975 0.031446 -0.042826 17 C 0.825234 -1.226729 -0.010484 0.027778 -0.089016 0.438840 18 C 0.205276 0.507731 0.027730 -0.090129 0.462179 -0.080613 19 C 7.599324 -0.988743 -0.067433 0.457548 -0.088139 0.029150 20 C -0.988743 11.605755 0.461037 -0.082095 0.035575 -0.020482 21 H -0.067433 0.461037 0.538374 -0.005257 -0.000354 0.000082 22 H 0.457548 -0.082095 -0.005257 0.559509 -0.004967 -0.000357 23 H -0.088139 0.035575 -0.000354 -0.004967 0.559795 -0.005015 24 H 0.029150 -0.020482 0.000082 -0.000357 -0.005015 0.558624 25 H 0.002009 0.006502 -0.000313 0.000092 -0.000385 -0.005006 26 O 0.085059 -0.099514 0.000487 0.000097 -0.000009 0.000019 27 H 0.003571 -0.012899 0.000052 0.000004 -0.000001 0.000009 28 H 0.016225 -0.073416 -0.000115 0.000024 -0.000004 -0.000063 25 26 27 28 1 C -0.026262 0.207555 0.031854 0.177556 2 C 0.006002 -0.046053 0.004673 0.021152 3 C -0.009833 0.004508 -0.010442 -0.032174 4 C -0.002776 -0.019160 0.003470 -0.015887 5 C 0.006523 -0.009626 0.000836 0.040446 6 C 0.000129 -0.000593 0.000058 0.000335 7 C 0.000131 0.006413 -0.000839 0.004270 8 C -0.001222 0.033359 -0.003169 0.026627 9 H -0.000000 0.000125 0.000000 0.000056 10 H 0.000000 -0.000001 0.000000 -0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000004 -0.000002 0.000000 -0.000017 13 H 0.001222 0.000234 0.000053 0.004933 14 O -0.000054 -0.007231 -0.001239 0.001465 15 C -0.065295 0.045734 0.056976 0.062422 16 C 0.448730 -0.051490 -0.030686 0.036950 17 C -0.049164 -0.007888 -0.007354 0.050639 18 C 0.019162 -0.002052 -0.002201 -0.005188 19 C 0.002009 0.085059 0.003571 0.016225 20 C 0.006502 -0.099514 -0.012899 -0.073416 21 H -0.000313 0.000487 0.000052 -0.000115 22 H 0.000092 0.000097 0.000004 0.000024 23 H -0.000385 -0.000009 -0.000001 -0.000004 24 H -0.005006 0.000019 0.000009 -0.000063 25 H 0.548583 0.000391 0.000476 0.007048 26 O 0.000391 8.038761 0.248815 -0.043039 27 H 0.000476 0.248815 0.442999 -0.005266 28 H 0.007048 -0.043039 -0.005266 0.602258 Mulliken charges: 1 1 C -0.053240 2 C -0.125575 3 C 0.883602 4 C -0.532252 5 C -0.440850 6 C -0.024964 7 C -0.285121 8 C 0.158961 9 H 0.125113 10 H 0.112003 11 H 0.114166 12 H 0.112211 13 H 0.107320 14 O -0.458320 15 C 1.168829 16 C -0.259089 17 C -0.210633 18 C -0.103868 19 C -0.369335 20 C -0.497816 21 H 0.122283 22 H 0.108636 23 H 0.108053 24 H 0.108458 25 H 0.113313 26 O -0.384900 27 H 0.280249 28 H 0.122763 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069523 2 C -0.125575 3 C 0.883602 4 C -0.424932 5 C -0.328639 6 C 0.089202 7 C -0.173118 8 C 0.284075 14 O -0.458320 15 C 1.168829 16 C -0.145777 17 C -0.102175 18 C 0.004185 19 C -0.260700 20 C -0.375533 26 O -0.104650 APT charges: 1 1 C 0.510904 2 C 1.368277 3 C -0.390896 4 C 0.010848 5 C -0.114692 6 C 0.037642 7 C -0.107698 8 C 0.024920 9 H 0.089135 10 H 0.045105 11 H 0.050332 12 H 0.047859 13 H 0.071271 14 O -1.013493 15 C -0.076080 16 C -0.066390 17 C -0.046507 18 C -0.033346 19 C -0.027921 20 C -0.085176 21 H 0.070122 22 H 0.040899 23 H 0.045040 24 H 0.042732 25 H 0.048784 26 O -0.839049 27 H 0.335357 28 H -0.037979 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472925 2 C 1.368277 3 C -0.390896 4 C 0.082119 5 C -0.066832 6 C 0.087974 7 C -0.062593 8 C 0.114056 14 O -1.013493 15 C -0.076080 16 C -0.017606 17 C -0.003775 18 C 0.011694 19 C 0.012977 20 C -0.015054 26 O -0.503692 Electronic spatial extent (au): = 3695.8302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4014 Y= -5.7576 Z= -2.3808 Tot= 6.2433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8861 YY= -104.7709 ZZ= -83.4348 XY= -3.3508 XZ= 2.4325 YZ= -0.1268 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4778 YY= -15.4069 ZZ= 5.9291 XY= -3.3508 XZ= 2.4325 YZ= -0.1268 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9349 YYY= -43.8706 ZZZ= -7.1765 XYY= -8.3242 XXY= -29.0252 XXZ= 16.6390 XZZ= -11.6372 YZZ= 3.6256 YYZ= -15.6583 XYZ= 8.7621 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3139.2112 YYYY= -1316.0235 ZZZZ= -577.5862 XXXY= -71.4408 XXXZ= 61.5872 YYYX= -9.5660 YYYZ= 0.5767 ZZZX= 12.2277 ZZZY= 3.7290 XXYY= -635.9179 XXZZ= -576.9241 YYZZ= -288.4815 XXYZ= -22.9933 YYXZ= -0.0428 ZZXY= -11.7137 N-N= 1.009077019024D+03 E-N=-3.628836001187D+03 KE= 6.885083716566D+02 Exact polarizability: 234.490 -5.151 235.999 3.524 25.982 215.422 Approx polarizability: 254.373 -5.568 284.731 4.819 40.080 268.468 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0153 -0.0005 -0.0003 0.0005 4.5583 8.6515 Low frequencies --- 21.5082 29.8269 48.4214 Diagonal vibrational polarizability: 70.0090843 51.8382191 85.7055551 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 21.2768 29.4993 48.2468 Red. masses -- 3.7700 5.5348 4.0469 Frc consts -- 0.0010 0.0028 0.0056 IR Inten -- 0.1871 1.4360 0.1842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.02 0.07 -0.03 -0.01 0.07 0.03 2 6 0.01 0.01 0.00 0.01 0.09 -0.08 0.00 0.03 0.03 3 6 0.01 0.01 0.02 -0.05 0.04 -0.02 -0.02 0.01 0.01 4 6 -0.08 -0.10 0.12 -0.03 0.06 -0.04 -0.14 -0.07 0.08 5 6 -0.09 -0.10 0.14 -0.10 -0.01 0.02 -0.18 -0.11 0.07 6 6 0.01 0.01 0.05 -0.18 -0.10 0.10 -0.08 -0.06 -0.02 7 6 0.10 0.12 -0.05 -0.20 -0.12 0.11 0.04 0.03 -0.09 8 6 0.10 0.12 -0.06 -0.13 -0.05 0.05 0.07 0.06 -0.08 9 1 0.17 0.20 -0.14 -0.14 -0.06 0.07 0.17 0.13 -0.13 10 1 0.17 0.21 -0.12 -0.27 -0.19 0.18 0.12 0.07 -0.16 11 1 0.01 0.01 0.06 -0.24 -0.16 0.15 -0.11 -0.09 -0.02 12 1 -0.16 -0.19 0.21 -0.08 0.01 -0.00 -0.28 -0.18 0.12 13 1 -0.16 -0.19 0.19 0.03 0.13 -0.10 -0.21 -0.11 0.14 14 8 0.02 0.03 -0.03 0.07 0.14 -0.15 0.03 0.03 0.03 15 6 0.01 -0.01 -0.01 0.04 0.02 -0.01 0.01 0.03 -0.01 16 6 -0.12 0.09 -0.08 0.02 0.05 -0.04 0.16 -0.05 0.02 17 6 -0.13 0.09 -0.11 0.10 -0.01 -0.02 0.21 -0.10 0.01 18 6 -0.02 -0.02 -0.06 0.20 -0.09 0.03 0.09 -0.06 -0.04 19 6 0.10 -0.12 0.01 0.22 -0.11 0.05 -0.08 0.03 -0.07 20 6 0.11 -0.11 0.04 0.14 -0.06 0.03 -0.12 0.07 -0.06 21 1 0.20 -0.19 0.10 0.16 -0.07 0.05 -0.24 0.14 -0.08 22 1 0.18 -0.20 0.05 0.29 -0.18 0.08 -0.18 0.06 -0.11 23 1 -0.04 -0.02 -0.08 0.26 -0.14 0.04 0.12 -0.10 -0.05 24 1 -0.23 0.16 -0.17 0.08 0.01 -0.03 0.34 -0.16 0.03 25 1 -0.20 0.17 -0.12 -0.05 0.11 -0.07 0.25 -0.08 0.05 26 8 -0.01 -0.01 0.02 -0.07 0.05 0.02 -0.01 0.07 0.09 27 1 -0.01 -0.02 0.02 -0.09 0.03 0.05 -0.00 0.09 0.07 28 1 0.01 0.01 0.01 -0.05 0.10 -0.05 -0.01 0.11 0.01 4 5 6 A A A Frequencies -- 92.4233 141.5869 168.1495 Red. masses -- 7.2654 5.0852 4.6926 Frc consts -- 0.0366 0.0601 0.0782 IR Inten -- 4.3146 1.3964 3.4721 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.12 0.06 -0.05 0.00 -0.07 0.05 -0.04 2 6 -0.10 -0.06 0.06 0.03 0.07 0.01 -0.01 -0.06 -0.11 3 6 -0.05 -0.02 0.01 0.13 0.18 -0.09 0.05 -0.01 -0.18 4 6 -0.07 -0.03 0.02 0.06 0.16 -0.09 0.14 -0.07 -0.12 5 6 -0.06 -0.02 0.01 -0.10 -0.00 -0.00 0.13 -0.09 0.07 6 6 -0.04 -0.00 -0.01 -0.17 -0.13 0.06 0.02 -0.04 0.16 7 6 -0.02 0.01 -0.03 -0.03 -0.05 -0.01 -0.03 0.06 0.06 8 6 -0.03 -0.00 -0.01 0.12 0.11 -0.09 -0.01 0.07 -0.12 9 1 -0.03 -0.00 -0.01 0.19 0.14 -0.10 -0.08 0.13 -0.19 10 1 0.01 0.03 -0.05 -0.06 -0.12 0.02 -0.10 0.13 0.12 11 1 -0.03 0.01 -0.03 -0.32 -0.29 0.16 -0.02 -0.07 0.31 12 1 -0.08 -0.04 0.02 -0.18 -0.05 0.03 0.19 -0.16 0.14 13 1 -0.09 -0.05 0.04 0.09 0.23 -0.12 0.20 -0.12 -0.18 14 8 -0.27 -0.21 0.29 -0.13 -0.01 0.15 -0.03 -0.15 0.03 15 6 -0.03 0.09 -0.10 0.13 -0.10 0.03 -0.05 0.03 -0.06 16 6 -0.05 0.06 -0.06 0.09 -0.08 0.03 -0.05 0.01 -0.03 17 6 0.06 0.01 0.05 -0.03 0.01 0.00 -0.01 0.00 0.02 18 6 0.21 -0.01 0.10 -0.11 0.09 -0.03 0.03 0.01 0.03 19 6 0.21 0.03 0.05 -0.01 0.04 -0.01 0.02 0.04 -0.01 20 6 0.09 0.08 -0.06 0.11 -0.06 0.02 -0.02 0.05 -0.05 21 1 0.12 0.09 -0.10 0.16 -0.08 0.02 -0.03 0.07 -0.08 22 1 0.32 0.01 0.09 -0.05 0.08 -0.03 0.04 0.05 0.00 23 1 0.33 -0.07 0.19 -0.23 0.18 -0.07 0.07 -0.01 0.07 24 1 0.05 -0.01 0.09 -0.08 0.04 -0.01 -0.01 -0.02 0.04 25 1 -0.14 0.07 -0.09 0.13 -0.13 0.05 -0.09 0.01 -0.04 26 8 0.11 0.07 -0.22 -0.07 -0.12 -0.03 -0.07 0.09 0.24 27 1 0.18 0.12 -0.33 -0.08 -0.23 0.02 -0.18 0.16 0.40 28 1 0.08 -0.02 -0.08 0.08 -0.04 0.01 -0.18 0.18 -0.12 7 8 9 A A A Frequencies -- 186.2874 248.3454 257.7787 Red. masses -- 4.7697 4.6878 1.2103 Frc consts -- 0.0975 0.1703 0.0474 IR Inten -- 1.6135 3.4957 167.4332 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.01 0.04 0.02 0.00 -0.01 -0.00 2 6 -0.03 -0.02 0.00 -0.03 -0.01 -0.05 0.00 0.00 0.01 3 6 -0.10 -0.08 0.09 -0.10 -0.08 -0.11 0.01 -0.00 0.01 4 6 -0.10 -0.07 0.08 -0.04 -0.13 -0.07 0.01 -0.00 0.01 5 6 -0.03 0.01 -0.00 0.03 -0.05 0.01 0.01 -0.01 0.00 6 6 0.05 0.09 -0.07 0.02 0.08 0.02 0.01 -0.01 -0.01 7 6 -0.01 0.02 -0.01 -0.09 0.09 -0.01 0.02 -0.02 -0.00 8 6 -0.09 -0.07 0.08 -0.16 -0.01 -0.07 0.01 -0.01 0.01 9 1 -0.11 -0.09 0.10 -0.25 0.02 -0.11 0.02 -0.02 0.02 10 1 0.03 0.04 -0.04 -0.11 0.17 0.01 0.02 -0.02 -0.00 11 1 0.14 0.18 -0.16 0.09 0.15 0.05 0.02 -0.01 -0.02 12 1 -0.01 0.04 -0.03 0.10 -0.09 0.05 -0.00 -0.00 -0.00 13 1 -0.14 -0.10 0.12 -0.01 -0.21 -0.09 0.01 -0.00 0.01 14 8 -0.03 -0.01 0.00 0.02 -0.09 0.05 0.00 0.00 0.01 15 6 0.14 -0.09 -0.11 0.09 0.05 0.18 -0.01 0.03 0.01 16 6 0.10 -0.11 -0.05 0.20 0.07 0.12 -0.01 0.04 -0.01 17 6 0.00 0.02 0.02 0.11 0.07 -0.05 0.02 0.02 -0.01 18 6 -0.02 0.17 -0.01 -0.07 0.07 -0.11 0.03 -0.00 -0.01 19 6 0.11 0.15 -0.05 -0.03 -0.04 0.03 -0.00 0.01 -0.00 20 6 0.20 0.01 -0.11 0.08 -0.05 0.19 -0.02 0.03 0.01 21 1 0.28 0.03 -0.18 0.09 -0.12 0.29 -0.03 0.03 0.01 22 1 0.12 0.24 -0.06 -0.12 -0.11 0.00 -0.01 -0.01 -0.00 23 1 -0.13 0.28 0.02 -0.21 0.12 -0.25 0.06 -0.03 -0.00 24 1 -0.09 0.01 0.08 0.15 0.12 -0.13 0.03 0.02 -0.02 25 1 0.09 -0.20 -0.05 0.29 0.13 0.14 -0.01 0.06 -0.01 26 8 -0.15 -0.06 0.16 -0.02 0.02 -0.11 -0.02 -0.03 -0.08 27 1 -0.20 -0.11 0.25 -0.03 -0.04 -0.07 -0.54 -0.26 0.78 28 1 0.05 0.19 -0.12 -0.07 -0.08 0.05 0.01 -0.05 0.01 10 11 12 A A A Frequencies -- 305.7914 346.7943 382.1068 Red. masses -- 4.1551 6.6559 6.3357 Frc consts -- 0.2289 0.4716 0.5450 IR Inten -- 35.5465 2.2806 6.4988 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.02 0.09 -0.02 0.11 -0.11 0.22 -0.05 2 6 0.02 -0.04 -0.01 0.08 0.02 0.12 -0.02 0.13 0.04 3 6 -0.03 0.02 -0.02 -0.05 -0.02 -0.08 -0.00 0.01 0.00 4 6 -0.07 0.04 -0.03 -0.06 -0.00 -0.09 0.06 -0.02 0.02 5 6 -0.07 0.06 -0.02 -0.04 0.03 -0.01 0.06 -0.04 0.04 6 6 -0.09 0.09 0.00 -0.09 0.10 0.04 0.09 -0.07 0.01 7 6 -0.08 0.09 0.01 -0.10 0.12 0.01 0.07 -0.05 -0.01 8 6 -0.07 0.07 -0.01 -0.10 0.07 -0.06 0.04 -0.06 -0.01 9 1 -0.12 0.09 -0.03 -0.19 0.11 -0.12 0.08 -0.08 0.02 10 1 -0.08 0.08 0.00 -0.11 0.15 0.02 0.06 -0.02 -0.00 11 1 -0.09 0.10 0.01 -0.08 0.11 0.08 0.09 -0.08 0.01 12 1 -0.04 0.04 -0.00 0.03 -0.00 0.03 0.03 -0.04 0.03 13 1 -0.08 0.06 -0.03 -0.03 -0.03 -0.12 0.08 -0.04 -0.00 14 8 0.03 -0.03 -0.02 0.40 -0.06 0.21 0.14 0.05 0.13 15 6 0.00 -0.06 -0.04 0.02 -0.06 -0.05 -0.07 0.02 -0.12 16 6 0.00 -0.12 0.02 -0.09 -0.01 -0.07 0.01 -0.16 0.03 17 6 -0.04 -0.08 0.05 -0.07 -0.00 -0.00 -0.03 -0.12 0.10 18 6 -0.09 -0.01 0.02 0.08 -0.04 0.06 -0.20 -0.00 0.03 19 6 0.00 -0.04 0.00 -0.00 0.04 -0.03 0.02 -0.08 0.01 20 6 0.05 -0.09 -0.02 -0.06 0.04 -0.10 0.06 -0.14 -0.05 21 1 0.10 -0.12 -0.02 -0.10 0.11 -0.17 0.16 -0.21 -0.00 22 1 0.03 0.00 0.01 0.01 0.09 -0.03 0.14 -0.04 0.05 23 1 -0.16 0.05 0.02 0.20 -0.10 0.14 -0.34 0.12 0.01 24 1 -0.05 -0.09 0.07 -0.12 -0.00 0.03 0.02 -0.18 0.14 25 1 0.01 -0.20 0.03 -0.15 -0.03 -0.09 0.03 -0.32 0.05 26 8 0.33 0.10 0.03 -0.09 -0.14 -0.07 -0.13 0.26 -0.19 27 1 -0.13 0.19 0.73 0.04 -0.30 -0.24 -0.24 0.15 0.00 28 1 0.04 -0.03 -0.03 0.28 -0.01 0.16 -0.01 0.26 -0.03 13 14 15 A A A Frequencies -- 410.4898 414.5412 433.5173 Red. masses -- 2.8211 2.8482 3.9099 Frc consts -- 0.2801 0.2884 0.4329 IR Inten -- 0.1929 0.0997 0.6849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.02 0.03 2 6 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.10 -0.14 0.09 3 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.14 -0.16 0.17 4 6 -0.11 -0.11 0.10 -0.03 -0.04 0.03 0.05 0.09 -0.04 5 6 0.11 0.12 -0.11 0.04 0.04 -0.03 0.05 0.09 -0.06 6 6 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.15 -0.12 0.11 7 6 -0.11 -0.11 0.10 -0.03 -0.04 0.03 0.09 0.10 -0.07 8 6 0.12 0.12 -0.11 0.04 0.04 -0.04 0.05 0.05 -0.01 9 1 0.26 0.28 -0.25 0.09 0.09 -0.09 0.17 0.18 -0.12 10 1 -0.24 -0.24 0.22 -0.07 -0.07 0.07 0.24 0.22 -0.21 11 1 -0.02 -0.01 0.01 -0.00 -0.01 0.01 -0.30 -0.28 0.24 12 1 0.24 0.26 -0.23 0.08 0.08 -0.08 0.15 0.21 -0.17 13 1 -0.27 -0.27 0.24 -0.08 -0.09 0.07 0.18 0.26 -0.16 14 8 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.07 -0.05 -0.07 15 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.07 0.03 -0.02 16 6 -0.04 0.03 -0.02 0.16 -0.10 0.07 0.04 -0.00 -0.02 17 6 0.05 -0.03 0.02 -0.14 0.10 -0.06 0.06 -0.00 -0.02 18 6 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.08 -0.04 19 6 -0.04 0.03 -0.02 0.16 -0.11 0.07 0.05 0.02 0.01 20 6 0.05 -0.03 0.02 -0.15 0.10 -0.06 0.04 0.01 0.02 21 1 0.12 -0.08 0.05 -0.33 0.23 -0.14 0.11 -0.02 0.02 22 1 -0.10 0.07 -0.04 0.34 -0.23 0.14 0.08 -0.04 0.03 23 1 -0.01 0.01 -0.00 -0.03 0.02 -0.02 -0.06 0.11 -0.07 24 1 0.12 -0.08 0.05 -0.32 0.23 -0.14 0.09 -0.04 0.02 25 1 -0.10 0.07 -0.05 0.35 -0.24 0.15 0.10 -0.00 0.01 26 8 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.02 0.00 -0.02 27 1 -0.01 -0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 -0.01 28 1 0.00 0.01 0.00 0.00 -0.00 0.00 -0.03 -0.03 0.04 16 17 18 A A A Frequencies -- 477.4611 522.8917 605.5050 Red. masses -- 6.1806 3.8540 4.3633 Frc consts -- 0.8301 0.6209 0.9425 IR Inten -- 2.1180 19.3674 79.2947 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.18 0.08 0.10 -0.13 -0.20 -0.03 0.12 2 6 -0.12 0.13 0.22 0.04 0.04 -0.10 -0.13 -0.07 0.04 3 6 -0.16 -0.06 -0.05 -0.08 -0.09 0.09 0.03 0.07 -0.03 4 6 0.05 -0.12 -0.09 -0.01 -0.00 0.02 0.02 0.05 0.02 5 6 0.14 -0.07 -0.01 0.03 0.04 -0.04 -0.03 0.00 0.05 6 6 0.08 -0.12 0.07 -0.05 -0.05 0.04 0.06 0.01 -0.03 7 6 -0.02 0.00 -0.09 0.04 0.03 -0.03 -0.00 -0.04 0.02 8 6 -0.09 -0.07 -0.18 0.00 -0.00 0.02 0.03 0.01 -0.01 9 1 -0.05 -0.02 -0.22 0.10 0.09 -0.06 -0.01 -0.08 0.07 10 1 -0.04 0.19 -0.07 0.14 0.12 -0.12 -0.10 -0.13 0.11 11 1 0.08 -0.11 0.17 -0.08 -0.08 0.06 0.03 -0.01 -0.04 12 1 0.22 -0.03 -0.05 0.12 0.14 -0.12 -0.15 -0.08 0.12 13 1 0.19 -0.22 -0.21 0.05 0.08 -0.03 -0.04 -0.01 0.07 14 8 -0.15 0.30 0.03 -0.02 -0.04 0.01 0.05 -0.05 -0.04 15 6 0.05 -0.07 -0.01 0.26 -0.07 0.07 0.02 -0.20 0.09 16 6 -0.01 -0.03 -0.05 0.00 0.01 0.08 0.06 -0.13 -0.09 17 6 -0.03 0.00 -0.00 -0.12 0.06 0.02 -0.07 0.01 -0.12 18 6 0.05 -0.01 0.03 0.06 -0.17 0.10 0.21 0.05 -0.01 19 6 -0.01 0.04 -0.01 -0.12 -0.00 -0.06 -0.05 0.12 0.04 20 6 0.01 -0.01 -0.05 -0.01 -0.04 -0.01 0.06 -0.01 0.07 21 1 0.00 0.02 -0.10 -0.26 0.06 -0.02 -0.03 0.16 -0.14 22 1 -0.04 0.10 -0.03 -0.32 0.20 -0.15 -0.35 0.20 -0.08 23 1 0.09 -0.03 0.06 0.12 -0.22 0.12 0.17 0.08 -0.01 24 1 -0.10 0.01 0.02 -0.30 0.25 -0.15 -0.42 0.12 -0.09 25 1 -0.06 -0.03 -0.07 -0.21 0.08 -0.01 -0.05 0.08 -0.15 26 8 0.11 -0.01 0.02 -0.03 0.08 -0.02 0.02 0.13 -0.07 27 1 0.06 -0.05 0.10 -0.05 0.06 0.02 -0.05 0.23 0.00 28 1 0.33 0.00 0.26 -0.04 0.14 -0.17 -0.20 -0.06 0.14 19 20 21 A A A Frequencies -- 631.7240 633.1658 675.1291 Red. masses -- 6.3970 6.4398 6.1348 Frc consts -- 1.5041 1.5211 1.6475 IR Inten -- 0.4052 1.2000 42.2208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.03 0.02 0.01 -0.06 -0.08 -0.16 2 6 0.01 0.03 -0.01 0.01 -0.04 0.00 -0.01 0.18 -0.19 3 6 -0.06 -0.03 -0.09 -0.01 -0.05 -0.08 -0.18 0.15 0.01 4 6 -0.20 0.05 -0.13 -0.15 0.04 -0.13 -0.01 0.09 0.21 5 6 -0.07 0.22 0.16 -0.08 0.16 0.11 0.06 0.13 0.13 6 6 0.05 0.03 0.10 0.02 0.06 0.07 0.13 -0.20 0.03 7 6 0.21 -0.06 0.15 0.17 -0.04 0.14 -0.05 -0.04 -0.17 8 6 0.06 -0.21 -0.15 0.07 -0.15 -0.09 -0.11 -0.06 -0.10 9 1 -0.01 -0.15 -0.21 -0.03 -0.10 -0.14 0.13 -0.08 -0.05 10 1 0.16 0.08 0.19 0.12 0.01 0.18 -0.05 0.26 -0.18 11 1 -0.06 -0.10 -0.18 -0.07 -0.05 -0.15 0.17 -0.16 -0.02 12 1 0.04 0.20 0.19 0.02 0.10 0.17 -0.04 0.36 -0.10 13 1 -0.10 -0.07 -0.21 -0.11 -0.04 -0.16 0.15 0.02 0.07 14 8 -0.00 0.01 0.01 -0.03 -0.01 -0.04 0.10 -0.04 0.11 15 6 -0.01 0.04 0.08 0.02 -0.04 -0.11 -0.05 -0.06 0.02 16 6 -0.09 -0.03 0.16 0.12 0.06 -0.20 -0.00 -0.00 -0.08 17 6 -0.09 -0.18 -0.07 0.12 0.24 0.10 0.05 0.01 -0.02 18 6 0.00 -0.04 -0.08 -0.02 0.04 0.11 0.02 0.07 -0.03 19 6 0.10 0.03 -0.18 -0.13 -0.05 0.23 -0.02 -0.00 0.11 20 6 0.08 0.17 0.06 -0.11 -0.21 -0.08 -0.05 -0.00 0.05 21 1 0.03 0.14 0.13 -0.05 -0.18 -0.16 -0.01 0.02 -0.01 22 1 0.04 -0.07 -0.19 -0.05 0.08 0.24 -0.03 -0.08 0.12 23 1 -0.01 0.10 0.13 -0.01 -0.13 -0.18 0.01 0.04 -0.11 24 1 -0.03 -0.15 -0.14 0.06 0.21 0.18 0.02 -0.04 0.06 25 1 -0.04 0.06 0.17 0.04 -0.07 -0.21 0.01 0.05 -0.08 26 8 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.09 -0.11 0.06 27 1 0.01 0.04 0.01 0.00 -0.05 -0.01 0.05 0.20 0.05 28 1 -0.06 -0.04 -0.03 0.05 0.06 -0.00 -0.20 -0.17 -0.19 22 23 24 A A A Frequencies -- 699.0555 705.3397 712.3686 Red. masses -- 2.3855 2.4307 1.6002 Frc consts -- 0.6868 0.7125 0.4784 IR Inten -- 33.8255 65.0713 90.1398 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 2 6 -0.05 -0.04 0.03 0.12 0.10 -0.08 0.02 0.02 -0.02 3 6 -0.09 -0.04 0.06 0.03 -0.08 0.02 0.01 0.00 -0.01 4 6 0.07 0.09 -0.03 -0.03 -0.07 -0.05 -0.01 -0.02 0.01 5 6 -0.09 -0.08 0.12 -0.03 -0.07 -0.04 0.01 0.01 -0.01 6 6 0.09 0.03 -0.06 -0.08 0.03 0.02 -0.01 -0.01 0.01 7 6 -0.11 -0.11 0.06 0.01 -0.01 0.08 0.01 0.01 -0.00 8 6 0.05 0.06 -0.09 0.02 -0.01 0.06 -0.01 -0.01 0.01 9 1 0.30 0.28 -0.27 0.18 0.26 -0.18 -0.01 -0.01 0.01 10 1 -0.02 0.05 -0.03 0.31 0.18 -0.19 0.03 0.03 -0.02 11 1 0.37 0.32 -0.32 0.18 0.31 -0.22 -0.01 -0.00 0.00 12 1 -0.01 0.07 -0.02 0.32 0.16 -0.23 0.04 0.03 -0.03 13 1 0.32 0.31 -0.25 0.17 0.22 -0.24 -0.00 -0.00 -0.00 14 8 0.02 -0.02 -0.02 -0.04 0.04 0.06 -0.00 0.00 0.01 15 6 0.01 0.03 -0.02 -0.04 -0.07 0.03 -0.07 0.04 -0.02 16 6 0.01 0.02 0.03 -0.03 -0.05 -0.08 0.05 -0.04 0.01 17 6 -0.01 0.03 0.02 0.01 -0.07 -0.05 -0.10 0.06 -0.05 18 6 -0.02 -0.04 0.02 0.04 0.08 -0.04 0.05 -0.02 0.01 19 6 -0.01 -0.00 -0.04 0.00 0.01 0.09 -0.10 0.07 -0.03 20 6 0.02 -0.01 -0.02 -0.04 0.02 0.06 0.04 -0.03 0.03 21 1 0.03 -0.05 0.03 -0.01 0.07 -0.03 0.38 -0.26 0.17 22 1 0.04 0.02 -0.03 -0.05 -0.07 0.08 0.16 -0.13 0.08 23 1 0.03 -0.07 0.04 0.01 0.10 -0.06 0.47 -0.31 0.19 24 1 0.05 0.03 -0.01 -0.06 -0.11 0.05 0.17 -0.13 0.07 25 1 0.05 -0.03 0.05 -0.02 0.03 -0.08 0.39 -0.27 0.15 26 8 0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.00 27 1 0.01 -0.01 0.00 -0.01 0.04 -0.00 0.00 -0.00 -0.00 28 1 0.05 0.01 -0.00 -0.13 -0.04 -0.02 -0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 774.7746 780.7891 833.5370 Red. masses -- 2.1259 2.5961 3.6476 Frc consts -- 0.7519 0.9325 1.4932 IR Inten -- 54.7345 28.1854 43.0064 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.00 0.01 0.01 0.16 0.25 0.12 0.09 2 6 0.01 0.00 -0.02 -0.02 -0.08 -0.00 0.12 -0.08 -0.03 3 6 -0.06 -0.06 0.05 0.08 0.11 -0.09 -0.01 -0.02 0.01 4 6 0.03 0.04 -0.03 -0.05 -0.02 0.09 0.01 0.05 0.05 5 6 -0.00 0.01 0.01 -0.01 0.04 0.04 -0.01 0.07 0.07 6 6 0.04 0.04 -0.03 -0.03 -0.09 0.05 0.05 -0.03 -0.00 7 6 -0.01 -0.01 0.00 -0.02 -0.00 -0.04 -0.07 -0.00 -0.07 8 6 0.02 0.03 -0.03 -0.06 -0.04 0.02 -0.04 -0.01 -0.06 9 1 -0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.02 -0.00 -0.06 10 1 -0.17 -0.17 0.15 0.21 0.29 -0.25 -0.14 0.07 -0.01 11 1 -0.13 -0.15 0.12 0.24 0.20 -0.22 0.01 -0.07 0.03 12 1 -0.20 -0.19 0.18 0.24 0.38 -0.27 -0.13 0.08 0.05 13 1 -0.05 -0.04 0.04 0.08 0.09 -0.02 0.02 0.02 0.04 14 8 -0.01 -0.01 -0.01 -0.02 -0.06 -0.06 -0.06 -0.06 -0.07 15 6 0.13 -0.11 0.07 0.10 -0.05 0.03 -0.09 0.07 -0.04 16 6 -0.08 0.01 -0.06 -0.03 0.04 -0.00 -0.01 -0.07 -0.06 17 6 -0.01 -0.04 -0.03 0.01 0.01 0.03 -0.04 -0.11 -0.06 18 6 -0.06 0.09 -0.05 -0.07 0.01 -0.00 0.09 0.01 -0.00 19 6 -0.00 -0.00 0.05 0.03 -0.01 -0.05 -0.03 0.01 0.11 20 6 -0.08 0.05 0.01 -0.02 0.01 -0.07 -0.01 0.02 0.10 21 1 0.01 0.01 0.02 -0.01 -0.00 -0.05 0.06 -0.01 0.10 22 1 0.32 -0.30 0.20 0.26 -0.07 0.03 -0.31 0.03 0.01 23 1 0.33 -0.18 0.12 0.14 -0.11 0.11 -0.21 0.22 -0.11 24 1 0.34 -0.33 0.18 0.23 -0.11 0.08 -0.30 -0.04 -0.03 25 1 0.04 -0.04 -0.02 -0.00 -0.02 0.01 0.09 -0.12 -0.02 26 8 -0.01 0.05 -0.01 -0.02 0.06 -0.03 -0.06 0.06 -0.01 27 1 -0.01 -0.01 -0.00 -0.00 -0.11 -0.02 0.04 -0.46 -0.05 28 1 0.01 0.06 -0.02 0.05 0.02 0.17 0.32 0.22 0.07 28 29 30 A A A Frequencies -- 856.7583 859.3290 869.2018 Red. masses -- 1.2533 1.2528 3.8581 Frc consts -- 0.5420 0.5451 1.7174 IR Inten -- 0.9695 1.4414 14.7359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 -0.04 0.29 2 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.17 0.11 -0.21 3 6 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.07 -0.09 0.07 4 6 0.04 0.04 -0.03 -0.03 -0.03 0.02 -0.00 0.01 0.02 5 6 0.03 0.03 -0.03 -0.02 -0.02 0.02 0.01 0.04 0.00 6 6 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.05 0.03 -0.04 7 6 -0.04 -0.04 0.03 0.02 0.03 -0.02 -0.01 0.00 -0.02 8 6 -0.04 -0.04 0.03 0.03 0.03 -0.02 -0.01 -0.01 0.00 9 1 0.21 0.23 -0.21 -0.15 -0.16 0.15 0.13 0.15 -0.14 10 1 0.25 0.27 -0.24 -0.19 -0.19 0.17 -0.12 -0.09 0.09 11 1 0.04 0.03 -0.03 -0.02 -0.03 0.02 -0.22 -0.25 0.19 12 1 -0.21 -0.21 0.19 0.15 0.16 -0.14 -0.22 -0.16 0.17 13 1 -0.25 -0.26 0.23 0.18 0.18 -0.16 0.07 0.11 -0.05 14 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.05 0.02 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 0.02 16 6 0.04 -0.03 0.01 0.05 -0.03 0.02 0.01 0.02 -0.00 17 6 0.03 -0.02 0.01 0.04 -0.03 0.02 0.02 0.05 0.04 18 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.04 19 6 -0.03 0.02 -0.02 -0.04 0.03 -0.02 0.06 0.00 -0.12 20 6 -0.03 0.02 -0.02 -0.05 0.03 -0.02 0.02 -0.05 -0.12 21 1 0.22 -0.15 0.10 0.32 -0.22 0.14 0.07 -0.06 -0.13 22 1 0.23 -0.15 0.09 0.31 -0.21 0.13 0.07 0.21 -0.15 23 1 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.13 0.09 0.05 24 1 -0.21 0.14 -0.09 -0.31 0.21 -0.13 0.01 0.09 -0.00 25 1 -0.24 0.16 -0.10 -0.31 0.22 -0.13 0.09 -0.06 0.04 26 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.03 27 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.12 -0.02 28 1 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.31 -0.22 0.28 31 32 33 A A A Frequencies -- 940.5048 956.7180 974.6668 Red. masses -- 1.4693 1.4968 5.2927 Frc consts -- 0.7658 0.8072 2.9624 IR Inten -- 1.5641 5.4214 137.0604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.04 -0.04 -0.25 -0.12 2 6 -0.05 0.01 -0.01 -0.02 -0.03 0.05 0.30 -0.10 0.20 3 6 -0.01 0.01 -0.01 0.05 0.04 -0.04 0.12 -0.11 0.06 4 6 0.00 0.00 -0.01 -0.07 -0.07 0.06 0.02 0.03 0.00 5 6 0.00 -0.01 -0.01 0.02 0.02 -0.01 -0.01 0.08 0.09 6 6 -0.01 -0.00 0.00 0.06 0.06 -0.05 -0.01 0.01 0.04 7 6 0.02 -0.00 0.02 -0.01 -0.01 0.00 -0.14 0.02 -0.14 8 6 0.01 0.01 0.01 -0.05 -0.05 0.04 -0.03 -0.05 -0.12 9 1 -0.02 -0.03 0.04 0.26 0.30 -0.28 -0.13 -0.12 -0.08 10 1 0.04 -0.01 -0.00 0.04 0.05 -0.04 -0.26 0.15 -0.05 11 1 0.02 0.03 -0.04 -0.32 -0.33 0.30 0.12 0.15 0.06 12 1 0.01 -0.02 -0.01 -0.11 -0.10 0.09 -0.01 0.11 0.07 13 1 -0.03 -0.04 0.02 0.36 0.36 -0.33 -0.10 -0.02 0.12 14 8 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.04 0.09 0.02 15 6 0.06 -0.04 0.03 0.01 -0.01 -0.00 -0.00 -0.05 0.02 16 6 -0.09 0.06 -0.03 -0.01 0.01 0.00 -0.03 0.02 0.04 17 6 0.02 -0.00 0.01 0.01 -0.00 0.00 0.03 0.06 0.03 18 6 0.08 -0.05 0.03 0.00 -0.00 -0.00 0.03 0.00 -0.01 19 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.04 20 6 -0.08 0.05 -0.03 -0.00 0.01 0.01 -0.02 -0.01 -0.03 21 1 0.40 -0.28 0.19 0.02 -0.01 0.02 0.08 -0.06 -0.02 22 1 -0.00 -0.00 -0.00 0.01 -0.03 0.02 0.05 -0.03 -0.02 23 1 -0.43 0.29 -0.19 -0.02 0.00 -0.03 -0.06 0.04 -0.11 24 1 -0.07 0.06 -0.03 -0.01 0.02 -0.02 0.06 0.09 -0.01 25 1 0.45 -0.33 0.19 0.04 -0.02 0.02 0.07 -0.06 0.09 26 8 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.09 0.15 -0.02 27 1 -0.01 0.05 0.00 -0.01 0.04 -0.00 -0.12 0.28 -0.02 28 1 0.00 0.00 -0.01 0.04 0.02 -0.04 -0.42 -0.18 -0.24 34 35 36 A A A Frequencies -- 990.1364 996.7955 1010.7822 Red. masses -- 1.3812 1.3868 1.3142 Frc consts -- 0.7978 0.8119 0.7911 IR Inten -- 0.0851 1.9408 0.5123 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 -0.01 -0.00 2 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.05 0.05 -0.03 0.00 0.00 0.00 5 6 -0.01 -0.00 0.01 -0.06 -0.06 0.05 -0.00 -0.00 -0.00 6 6 0.01 0.00 -0.00 0.02 0.02 -0.02 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 0.05 0.05 -0.04 0.00 0.00 0.00 8 6 -0.01 -0.00 0.01 -0.06 -0.06 0.05 -0.00 -0.00 -0.00 9 1 0.03 0.03 -0.03 0.28 0.34 -0.31 0.01 0.01 -0.01 10 1 -0.02 -0.02 0.01 -0.24 -0.25 0.23 -0.01 -0.01 0.01 11 1 -0.02 -0.02 0.02 -0.11 -0.12 0.09 0.00 0.01 -0.00 12 1 0.03 0.03 -0.03 0.31 0.34 -0.30 0.00 0.00 -0.00 13 1 -0.01 -0.01 0.00 -0.24 -0.23 0.23 -0.00 -0.01 0.01 14 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 0.07 -0.05 0.03 -0.01 0.00 -0.00 -0.02 0.01 -0.00 17 6 -0.08 0.05 -0.03 0.01 -0.00 0.00 0.06 -0.03 0.03 18 6 0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.07 0.06 -0.04 19 6 0.07 -0.04 0.03 -0.01 0.00 -0.00 0.07 -0.05 0.03 20 6 -0.07 0.05 -0.03 0.01 -0.00 0.00 -0.04 0.02 -0.02 21 1 0.37 -0.26 0.17 -0.03 0.02 -0.01 0.23 -0.17 0.11 22 1 -0.34 0.24 -0.14 0.04 -0.03 0.01 -0.43 0.29 -0.19 23 1 -0.09 0.07 -0.04 -0.01 0.01 -0.01 0.46 -0.30 0.19 24 1 0.43 -0.30 0.19 -0.02 0.02 -0.01 -0.34 0.24 -0.14 25 1 -0.35 0.25 -0.15 0.03 -0.03 0.02 0.14 -0.11 0.07 26 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 27 1 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 28 1 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 1017.6964 1017.9363 1019.7817 Red. masses -- 1.4905 4.2251 5.9165 Frc consts -- 0.9095 2.5795 3.6252 IR Inten -- 1.5716 5.4793 5.8358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 0.07 -0.00 2 6 -0.01 -0.00 0.00 -0.02 0.02 -0.02 -0.04 0.01 -0.01 3 6 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 4 6 0.02 -0.01 0.05 0.19 0.02 0.20 0.12 -0.00 0.15 5 6 0.04 0.04 -0.05 -0.03 -0.05 -0.00 0.01 -0.01 -0.04 6 6 -0.09 -0.03 0.05 -0.16 0.22 -0.04 -0.14 0.10 0.00 7 6 0.06 0.06 -0.04 -0.01 -0.04 0.06 0.04 0.01 0.02 8 6 -0.03 -0.07 -0.01 0.03 -0.17 -0.22 0.00 -0.13 -0.12 9 1 0.16 0.17 -0.23 -0.15 -0.33 -0.09 0.02 -0.06 -0.19 10 1 -0.31 -0.33 0.30 0.23 0.22 -0.18 -0.04 -0.08 0.09 11 1 0.30 0.38 -0.31 -0.42 -0.03 0.19 -0.06 0.19 -0.09 12 1 -0.25 -0.25 0.21 0.16 0.14 -0.15 -0.08 -0.09 0.04 13 1 0.14 0.13 -0.05 0.09 0.02 0.30 0.16 0.10 0.12 14 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 15 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 16 6 0.02 -0.00 -0.05 0.05 -0.01 -0.13 -0.11 0.02 0.31 17 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.02 18 6 -0.03 -0.04 0.02 -0.09 -0.09 0.05 0.22 0.24 -0.13 19 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.00 0.03 20 6 0.02 0.04 0.03 0.04 0.10 0.07 -0.10 -0.26 -0.18 21 1 0.02 0.04 0.03 0.05 0.10 0.07 -0.13 -0.26 -0.18 22 1 0.01 0.01 0.00 0.01 0.03 -0.00 -0.01 -0.05 0.02 23 1 -0.04 -0.04 0.02 -0.09 -0.10 0.07 0.20 0.27 -0.13 24 1 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.06 0.04 25 1 0.01 0.01 -0.05 0.05 0.01 -0.13 -0.14 0.07 0.30 26 8 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 27 1 -0.00 0.01 -0.00 0.00 0.01 0.00 0.02 -0.05 0.01 28 1 0.01 0.00 0.00 0.02 -0.01 0.03 0.07 0.02 0.02 40 41 42 A A A Frequencies -- 1045.5899 1047.2302 1078.2869 Red. masses -- 2.3194 2.1860 3.7102 Frc consts -- 1.4940 1.4125 2.5417 IR Inten -- 7.4941 8.1428 113.5199 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.01 -0.02 -0.01 0.00 -0.18 0.28 -0.01 2 6 0.01 -0.01 0.01 0.03 -0.01 0.02 0.08 -0.05 0.07 3 6 -0.01 0.01 0.00 0.01 -0.01 0.01 0.12 -0.08 0.02 4 6 -0.01 0.05 0.05 -0.01 0.04 0.03 -0.04 0.02 -0.01 5 6 -0.04 -0.08 -0.13 -0.03 -0.05 -0.09 -0.01 0.01 0.01 6 6 0.08 -0.08 0.00 0.07 -0.06 0.00 0.04 -0.01 0.03 7 6 0.06 0.05 0.13 0.04 0.04 0.09 -0.07 0.02 -0.05 8 6 -0.04 0.00 -0.06 -0.04 0.00 -0.04 0.00 -0.03 -0.03 9 1 -0.32 0.09 -0.17 -0.25 0.07 -0.13 -0.04 -0.02 -0.06 10 1 -0.05 0.31 0.24 -0.06 0.26 0.18 -0.15 0.17 0.02 11 1 0.09 -0.09 -0.00 0.08 -0.07 0.02 0.10 0.05 0.17 12 1 -0.29 0.03 -0.26 -0.21 0.04 -0.20 -0.01 0.02 0.00 13 1 -0.12 0.27 0.14 -0.12 0.21 0.12 -0.18 0.31 0.11 14 8 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.01 15 6 -0.02 -0.02 0.00 0.02 0.02 -0.01 0.07 0.04 0.03 16 6 -0.01 -0.05 -0.03 0.02 0.06 0.05 0.02 0.01 -0.08 17 6 0.01 0.08 0.10 -0.01 -0.09 -0.12 -0.04 -0.05 0.00 18 6 0.04 0.05 -0.03 -0.06 -0.06 0.03 0.02 0.04 0.04 19 6 0.01 -0.05 -0.11 -0.01 0.06 0.14 0.01 -0.01 -0.05 20 6 -0.01 0.01 0.06 0.02 -0.01 -0.08 -0.04 -0.03 0.01 21 1 -0.14 -0.04 0.20 0.19 0.06 -0.27 -0.14 -0.18 0.26 22 1 -0.10 -0.26 -0.13 0.13 0.33 0.17 0.01 -0.00 -0.06 23 1 0.04 0.05 -0.05 -0.06 -0.07 0.04 0.01 0.18 0.26 24 1 -0.09 0.01 0.27 0.14 0.01 -0.35 -0.20 -0.14 0.20 25 1 -0.16 -0.20 -0.06 0.17 0.26 0.08 0.15 0.02 -0.05 26 8 -0.01 0.03 0.00 -0.00 -0.00 -0.00 0.08 -0.19 -0.02 27 1 0.00 -0.05 -0.01 -0.01 0.03 -0.00 0.02 0.12 0.02 28 1 0.01 0.01 -0.03 -0.09 -0.03 -0.02 -0.35 0.19 -0.05 43 44 45 A A A Frequencies -- 1103.6537 1106.7640 1179.6413 Red. masses -- 1.6597 1.7579 1.1391 Frc consts -- 1.1911 1.2687 0.9340 IR Inten -- 6.3704 32.2851 0.0606 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.03 0.05 -0.06 -0.01 0.01 0.01 -0.01 2 6 -0.01 -0.00 0.01 -0.03 0.00 -0.01 -0.00 -0.00 0.00 3 6 -0.01 -0.00 -0.02 -0.04 0.08 0.03 0.00 0.00 -0.00 4 6 0.04 -0.03 0.01 -0.08 0.05 -0.04 -0.00 0.00 0.00 5 6 -0.01 0.03 0.02 0.03 -0.08 -0.06 0.00 -0.00 0.00 6 6 -0.02 -0.02 -0.04 0.02 0.04 0.06 -0.00 -0.00 -0.00 7 6 0.03 -0.01 0.02 -0.03 0.01 -0.02 0.00 0.00 0.00 8 6 -0.03 0.04 0.02 0.05 -0.08 -0.02 -0.00 0.00 -0.00 9 1 -0.20 0.12 -0.07 0.49 -0.24 0.18 -0.00 0.00 -0.00 10 1 0.09 -0.10 -0.02 -0.13 0.15 0.06 -0.00 0.00 0.00 11 1 -0.09 -0.11 -0.23 0.16 0.21 0.41 -0.01 -0.01 -0.01 12 1 -0.09 0.07 -0.02 0.21 -0.17 0.03 0.01 -0.01 0.01 13 1 0.14 -0.20 -0.06 -0.19 0.22 0.04 -0.00 0.00 0.00 14 8 0.01 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 15 6 0.00 0.03 0.03 -0.01 0.01 0.02 -0.01 -0.01 0.01 16 6 0.06 0.05 -0.07 0.03 0.02 -0.03 -0.01 -0.01 -0.01 17 6 -0.03 -0.06 -0.03 -0.01 -0.03 -0.01 0.03 0.02 -0.04 18 6 -0.00 0.04 0.07 -0.00 0.02 0.03 -0.00 0.03 0.06 19 6 0.03 0.01 -0.06 0.01 0.01 -0.03 -0.02 -0.04 -0.01 20 6 -0.05 -0.08 0.01 -0.02 -0.04 0.00 0.01 0.00 -0.01 21 1 -0.27 -0.19 0.26 -0.13 -0.08 0.11 0.11 0.06 -0.15 22 1 0.15 0.18 -0.04 0.08 0.10 -0.02 -0.24 -0.39 -0.05 23 1 -0.01 0.24 0.41 -0.01 0.11 0.19 -0.02 0.34 0.58 24 1 -0.15 -0.14 0.12 -0.06 -0.06 0.04 0.28 0.17 -0.38 25 1 0.25 0.33 -0.04 0.11 0.16 -0.02 -0.08 -0.12 -0.02 26 8 -0.02 0.04 0.01 -0.02 0.04 0.01 0.00 0.00 0.00 27 1 -0.02 0.03 -0.00 0.01 -0.09 -0.01 0.01 -0.02 -0.00 28 1 -0.01 -0.13 -0.02 -0.01 -0.06 -0.02 -0.02 0.00 -0.01 46 47 48 A A A Frequencies -- 1181.5588 1195.5237 1199.8571 Red. masses -- 1.1291 1.7846 1.2516 Frc consts -- 0.9288 1.5028 1.0616 IR Inten -- 4.7448 30.0636 3.7146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.05 -0.04 0.04 0.01 0.03 -0.02 2 6 -0.01 0.01 -0.01 0.04 -0.02 0.01 0.00 -0.00 -0.00 3 6 0.01 -0.01 0.00 -0.04 0.04 -0.00 0.01 -0.01 -0.00 4 6 -0.00 0.00 -0.00 0.03 -0.04 -0.01 0.01 -0.02 -0.01 5 6 -0.03 0.02 -0.02 -0.04 0.01 -0.03 -0.02 0.01 -0.01 6 6 0.03 0.03 0.06 -0.00 0.01 0.01 0.00 0.00 0.00 7 6 0.02 -0.05 -0.03 0.01 0.02 0.03 -0.01 0.01 0.01 8 6 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 9 1 -0.23 0.09 -0.12 0.30 -0.12 0.15 0.14 -0.06 0.07 10 1 0.25 -0.44 -0.22 -0.08 0.15 0.10 -0.08 0.12 0.06 11 1 0.24 0.28 0.57 0.03 0.05 0.08 0.01 0.01 0.03 12 1 -0.31 0.15 -0.17 -0.36 0.16 -0.21 -0.18 0.09 -0.10 13 1 0.02 -0.04 -0.03 0.22 -0.38 -0.17 0.08 -0.15 -0.06 14 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.01 -0.01 0.00 0.13 0.14 -0.07 -0.06 -0.07 0.04 16 6 -0.00 0.00 0.00 0.01 0.01 -0.02 0.02 0.04 0.01 17 6 0.00 0.00 0.00 -0.03 -0.05 -0.01 -0.01 0.01 0.04 18 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 19 6 0.00 0.00 -0.00 -0.04 -0.03 0.06 -0.01 -0.03 -0.03 20 6 -0.00 -0.00 0.00 0.03 0.02 -0.02 0.02 0.01 -0.03 21 1 -0.00 0.00 -0.00 -0.02 0.00 0.05 0.28 0.16 -0.39 22 1 0.00 0.01 -0.00 -0.19 -0.25 0.04 -0.16 -0.27 -0.06 23 1 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 24 1 0.01 0.01 -0.01 -0.13 -0.12 0.13 -0.19 -0.10 0.29 25 1 0.01 0.01 0.00 -0.12 -0.20 -0.05 0.31 0.48 0.07 26 8 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 27 1 -0.00 0.01 0.00 -0.04 0.17 0.00 -0.00 0.00 0.00 28 1 0.05 0.00 0.01 -0.16 -0.25 0.08 0.11 0.10 -0.01 49 50 51 A A A Frequencies -- 1202.2773 1212.7944 1256.6662 Red. masses -- 1.3551 1.4204 2.6970 Frc consts -- 1.1541 1.2309 2.5094 IR Inten -- 6.5448 118.7287 159.2347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.02 -0.03 -0.07 0.03 -0.06 0.03 0.02 2 6 -0.01 0.00 0.01 -0.03 0.06 -0.06 0.22 -0.08 0.06 3 6 -0.01 0.02 0.00 0.07 -0.08 0.01 -0.17 0.16 0.01 4 6 -0.03 0.04 0.01 -0.01 0.01 0.00 -0.02 0.03 0.01 5 6 0.04 -0.03 0.01 -0.01 0.02 0.01 0.03 -0.06 -0.03 6 6 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 7 6 0.02 -0.03 -0.01 -0.03 0.01 -0.02 0.06 -0.02 0.04 8 6 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.05 0.02 -0.02 9 1 -0.27 0.12 -0.14 -0.05 -0.00 -0.02 0.02 0.00 0.01 10 1 0.15 -0.25 -0.12 -0.09 0.11 0.02 0.18 -0.24 -0.06 11 1 -0.02 -0.02 -0.05 0.01 -0.00 0.02 -0.02 -0.02 -0.04 12 1 0.37 -0.18 0.20 0.00 0.01 0.02 0.22 -0.15 0.07 13 1 -0.17 0.27 0.13 -0.10 0.17 0.08 0.10 -0.20 -0.09 14 8 0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.03 -0.03 -0.03 15 6 0.06 0.08 -0.03 0.03 0.01 -0.06 -0.01 -0.06 -0.04 16 6 0.02 0.03 -0.01 0.01 0.03 0.01 0.00 0.02 0.02 17 6 -0.03 -0.04 0.01 -0.01 -0.02 0.01 -0.00 0.01 0.02 18 6 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 19 6 -0.04 -0.04 0.03 -0.00 0.00 0.02 0.02 0.02 -0.01 20 6 0.03 0.02 -0.04 -0.00 0.00 0.02 -0.02 -0.00 0.04 21 1 0.14 0.08 -0.18 -0.07 -0.03 0.10 -0.04 -0.02 0.08 22 1 -0.22 -0.33 -0.00 -0.07 -0.10 0.01 -0.00 -0.01 -0.01 23 1 0.00 -0.00 -0.01 0.00 0.05 0.07 0.00 0.03 0.05 24 1 -0.22 -0.15 0.27 -0.00 -0.01 -0.01 0.07 0.05 -0.08 25 1 0.08 0.11 -0.00 0.03 0.06 0.02 0.07 0.10 0.03 26 8 -0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.05 -0.03 27 1 0.00 -0.03 -0.01 -0.13 0.54 0.04 -0.13 0.54 0.03 28 1 -0.17 -0.14 0.00 0.70 0.09 0.21 0.32 0.40 0.01 52 53 54 A A A Frequencies -- 1283.9498 1327.6836 1340.4122 Red. masses -- 1.6908 4.7181 2.8986 Frc consts -- 1.6423 4.9001 3.0684 IR Inten -- 48.6133 9.7266 7.4745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 0.03 -0.02 0.01 0.00 -0.07 -0.07 0.00 2 6 -0.00 0.02 -0.02 -0.03 0.03 -0.03 0.02 0.01 -0.01 3 6 0.00 -0.02 -0.00 0.13 0.16 0.30 -0.01 0.00 0.00 4 6 0.01 -0.01 -0.00 0.06 -0.15 -0.09 0.00 0.00 -0.00 5 6 -0.00 0.01 0.01 -0.18 0.07 -0.12 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.07 0.07 0.15 -0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 0.09 -0.18 -0.10 -0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.14 0.05 -0.10 -0.00 0.00 -0.00 9 1 0.02 -0.01 0.02 -0.21 0.08 -0.13 0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 -0.24 0.39 0.17 0.01 -0.01 -0.00 11 1 -0.01 -0.00 -0.01 -0.06 -0.07 -0.15 -0.00 -0.00 -0.01 12 1 -0.07 0.04 -0.03 0.38 -0.20 0.19 -0.01 0.01 -0.01 13 1 -0.00 0.00 0.01 0.11 -0.23 -0.14 0.01 -0.02 -0.01 14 8 0.00 0.01 0.01 0.01 -0.04 -0.01 -0.00 -0.00 0.00 15 6 0.04 -0.04 -0.14 0.00 0.00 0.00 0.02 0.08 0.09 16 6 0.03 0.06 0.03 0.00 0.00 -0.00 -0.10 -0.14 0.00 17 6 -0.04 -0.03 0.05 -0.00 -0.00 -0.00 0.08 0.05 -0.12 18 6 0.00 -0.02 -0.04 0.00 -0.00 -0.00 -0.00 0.09 0.15 19 6 0.02 0.05 0.03 -0.00 -0.00 0.00 -0.09 -0.13 -0.00 20 6 -0.02 0.00 0.05 0.00 0.00 -0.00 0.11 0.08 -0.13 21 1 -0.11 -0.06 0.18 0.00 0.00 -0.00 -0.21 -0.11 0.30 22 1 -0.13 -0.19 0.01 -0.00 -0.00 0.00 0.04 0.06 0.02 23 1 0.00 0.05 0.08 0.00 -0.00 -0.00 0.00 -0.14 -0.23 24 1 0.06 0.04 -0.09 -0.00 -0.00 0.00 -0.06 -0.04 0.09 25 1 0.08 0.13 0.04 -0.00 -0.01 0.00 0.19 0.30 0.06 26 8 0.04 0.03 -0.00 0.00 0.01 0.01 0.02 0.01 -0.00 27 1 0.15 -0.59 -0.04 0.03 -0.10 -0.00 0.05 -0.21 -0.01 28 1 -0.06 0.61 -0.20 0.09 -0.04 0.05 0.25 0.58 -0.12 55 56 57 A A A Frequencies -- 1354.1385 1372.7694 1411.9986 Red. masses -- 1.5207 1.2938 1.4156 Frc consts -- 1.6430 1.4365 1.6628 IR Inten -- 4.8567 4.9682 36.5034 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.04 0.05 0.01 -0.13 0.04 -0.08 2 6 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.07 -0.01 0.01 3 6 -0.02 -0.03 -0.05 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 4 6 0.07 -0.08 -0.02 0.00 -0.00 -0.00 -0.01 0.01 0.00 5 6 -0.03 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 6 6 0.04 0.04 0.09 0.00 0.00 0.00 0.01 0.00 0.01 7 6 0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 8 6 -0.10 0.07 -0.03 -0.00 0.00 0.00 -0.02 0.01 -0.01 9 1 0.45 -0.18 0.27 0.01 -0.00 0.00 0.09 -0.05 0.05 10 1 0.15 -0.24 -0.10 -0.00 0.00 0.00 0.06 -0.10 -0.04 11 1 -0.10 -0.13 -0.26 0.00 -0.00 0.00 -0.02 -0.04 -0.06 12 1 -0.19 0.10 -0.09 0.01 -0.00 0.00 -0.00 -0.01 -0.01 13 1 -0.27 0.49 0.25 -0.01 0.01 0.01 -0.03 0.06 0.03 14 8 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 -0.06 -0.08 0.02 -0.01 0.00 16 6 -0.00 -0.00 0.00 -0.03 -0.04 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 -0.02 -0.00 0.04 0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.02 0.04 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.02 0.04 0.01 -0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 0.03 0.03 -0.03 -0.00 -0.00 0.00 21 1 0.01 0.01 -0.01 -0.26 -0.14 0.36 0.02 -0.00 -0.00 22 1 0.01 0.01 0.00 -0.19 -0.29 -0.02 0.01 0.01 0.00 23 1 -0.00 0.00 0.00 0.00 -0.14 -0.24 0.00 0.01 0.02 24 1 -0.01 -0.00 0.01 0.20 0.13 -0.26 -0.00 -0.00 0.01 25 1 -0.01 -0.00 -0.00 0.26 0.41 0.06 0.02 -0.01 0.01 26 8 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.01 0.04 0.04 27 1 -0.03 0.13 0.01 -0.02 0.08 0.00 0.13 -0.50 -0.03 28 1 -0.07 0.07 -0.05 -0.19 -0.38 0.08 0.55 -0.52 0.30 58 59 60 A A A Frequencies -- 1480.0927 1487.0734 1524.8571 Red. masses -- 2.1531 2.1314 2.1062 Frc consts -- 2.7791 2.7770 2.8854 IR Inten -- 23.9797 11.8314 1.5956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 0.03 0.03 0.01 -0.00 0.01 2 6 0.03 -0.03 0.01 -0.01 0.00 -0.00 -0.03 0.03 -0.00 3 6 -0.06 -0.06 -0.13 0.01 0.01 0.02 0.10 -0.09 0.01 4 6 0.08 -0.03 0.06 -0.01 0.00 -0.01 -0.02 0.09 0.07 5 6 -0.11 0.10 -0.01 0.01 -0.01 0.00 -0.10 0.03 -0.08 6 6 -0.04 -0.05 -0.10 0.01 0.01 0.02 0.06 -0.07 -0.01 7 6 0.10 -0.10 0.00 -0.01 0.01 -0.00 -0.03 0.11 0.09 8 6 -0.03 0.08 0.05 0.01 -0.01 -0.01 -0.09 0.01 -0.09 9 1 0.09 0.03 0.13 -0.02 -0.00 -0.02 0.36 -0.21 0.16 10 1 -0.14 0.34 0.23 0.02 -0.04 -0.03 0.25 -0.37 -0.14 11 1 0.22 0.26 0.54 -0.03 -0.04 -0.07 0.10 -0.06 0.04 12 1 0.37 -0.12 0.26 -0.05 0.02 -0.04 0.38 -0.21 0.18 13 1 0.00 0.12 0.14 -0.00 -0.02 -0.02 0.26 -0.37 -0.14 14 8 -0.00 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.01 -0.02 0.00 -0.08 -0.14 -0.01 -0.01 0.00 16 6 -0.01 -0.01 0.01 -0.06 -0.03 0.08 0.00 0.01 0.01 17 6 0.01 0.01 -0.01 0.09 0.10 -0.05 0.01 0.00 -0.01 18 6 0.00 -0.01 -0.01 0.00 -0.07 -0.11 -0.01 -0.01 0.00 19 6 -0.01 -0.01 0.01 -0.08 -0.08 0.06 0.01 0.01 0.01 20 6 0.01 0.01 0.00 0.05 0.08 0.01 0.01 0.00 -0.01 21 1 -0.01 0.01 0.02 -0.08 0.02 0.21 -0.03 -0.02 0.03 22 1 0.03 0.05 0.02 0.17 0.33 0.12 -0.02 -0.04 0.00 23 1 -0.00 0.05 0.08 -0.01 0.32 0.54 -0.01 -0.00 0.01 24 1 -0.03 -0.01 0.05 -0.19 -0.06 0.35 -0.03 -0.02 0.03 25 1 0.01 0.03 0.02 0.08 0.18 0.12 -0.03 -0.03 0.00 26 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 0.01 -0.02 -0.00 -0.01 0.04 0.00 -0.00 0.02 0.00 28 1 0.01 -0.05 0.01 -0.16 -0.20 0.04 -0.06 0.05 -0.03 61 62 63 A A A Frequencies -- 1527.5777 1613.1408 1619.8614 Red. masses -- 2.1189 5.1237 5.2918 Frc consts -- 2.9132 7.8556 8.1811 IR Inten -- 10.9008 20.7135 1.4745 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 0.03 0.02 2 6 0.01 -0.01 -0.00 0.01 -0.06 -0.03 -0.00 -0.00 -0.01 3 6 -0.01 0.01 -0.00 -0.10 -0.11 -0.21 0.01 0.01 0.02 4 6 0.00 -0.01 -0.01 -0.00 0.14 0.15 0.00 -0.02 -0.01 5 6 0.01 -0.00 0.01 -0.14 -0.03 -0.18 0.01 0.01 0.01 6 6 -0.01 0.01 0.00 0.14 0.13 0.30 -0.01 -0.01 -0.03 7 6 0.00 -0.01 -0.01 -0.05 -0.08 -0.15 -0.00 0.01 0.02 8 6 0.01 0.00 0.01 0.15 -0.02 0.14 -0.01 -0.00 -0.01 9 1 -0.03 0.02 -0.01 -0.23 0.17 -0.07 0.01 -0.01 -0.00 10 1 -0.02 0.04 0.01 -0.15 0.06 -0.09 0.02 -0.02 0.00 11 1 -0.01 0.01 0.00 -0.17 -0.24 -0.45 0.02 0.02 0.04 12 1 -0.03 0.02 -0.01 0.20 -0.21 -0.01 -0.01 0.02 0.01 13 1 -0.02 0.04 0.01 0.24 -0.26 -0.04 -0.02 0.02 0.01 14 8 -0.00 0.00 0.00 -0.00 0.05 0.03 0.00 0.00 0.00 15 6 -0.08 -0.08 0.05 0.00 -0.01 -0.02 0.00 -0.15 -0.25 16 6 0.04 0.10 0.05 0.01 0.02 0.01 0.06 0.17 0.12 17 6 0.07 0.02 -0.13 0.00 -0.01 -0.02 0.05 -0.06 -0.20 18 6 -0.06 -0.07 0.04 -0.00 0.02 0.03 -0.01 0.18 0.30 19 6 0.07 0.13 0.05 -0.00 -0.01 -0.01 -0.04 -0.14 -0.14 20 6 0.05 -0.00 -0.11 -0.00 0.00 0.01 -0.06 0.03 0.19 21 1 -0.28 -0.20 0.31 0.01 0.01 -0.01 0.18 0.18 -0.14 22 1 -0.27 -0.40 -0.00 0.01 0.01 -0.01 0.15 0.14 -0.13 23 1 -0.08 -0.08 0.05 0.00 -0.02 -0.04 0.01 -0.25 -0.42 24 1 -0.27 -0.19 0.33 -0.01 -0.02 0.00 -0.16 -0.19 0.06 25 1 -0.26 -0.36 0.01 -0.02 -0.03 0.01 -0.20 -0.24 0.08 26 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 28 1 0.05 0.02 0.00 -0.01 0.01 -0.01 -0.12 -0.17 0.04 64 65 66 A A A Frequencies -- 1631.3762 1635.1596 1718.7727 Red. masses -- 5.3486 5.3376 11.7957 Frc consts -- 8.3868 8.4084 20.5311 IR Inten -- 62.4220 2.5899 426.9990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.03 2 6 0.01 -0.06 -0.04 0.01 -0.02 -0.01 0.08 0.61 0.46 3 6 -0.12 0.15 0.03 0.01 -0.01 0.00 -0.07 -0.04 -0.10 4 6 0.18 -0.23 -0.07 -0.02 0.02 0.01 0.06 -0.04 0.02 5 6 -0.21 0.15 -0.05 0.02 -0.01 0.01 -0.07 0.03 -0.04 6 6 0.09 -0.11 -0.02 -0.01 0.01 -0.00 0.03 0.00 0.03 7 6 -0.18 0.23 0.07 0.02 -0.02 -0.00 -0.03 0.01 -0.02 8 6 0.22 -0.17 0.05 -0.02 0.02 -0.01 0.08 -0.01 0.06 9 1 -0.27 0.06 -0.24 0.03 -0.01 0.02 -0.11 0.07 -0.01 10 1 0.13 -0.31 -0.21 -0.01 0.03 0.02 -0.04 0.02 -0.02 11 1 0.13 -0.09 0.03 -0.01 0.01 0.00 0.00 -0.03 -0.03 12 1 0.25 -0.06 0.21 -0.02 0.01 -0.02 0.07 -0.03 0.04 13 1 -0.16 0.33 0.20 0.01 -0.03 -0.02 -0.00 0.06 0.07 14 8 0.00 0.03 0.02 -0.00 0.01 0.01 -0.05 -0.41 -0.29 15 6 -0.01 -0.01 0.01 -0.12 -0.14 0.07 -0.02 -0.03 0.00 16 6 0.01 0.01 -0.01 0.17 0.23 -0.04 0.02 0.02 0.00 17 6 -0.02 -0.01 0.02 -0.17 -0.14 0.16 -0.01 -0.01 0.01 18 6 0.01 0.00 -0.01 0.09 0.09 -0.06 0.00 0.01 0.00 19 6 -0.01 -0.01 0.01 -0.17 -0.22 0.05 -0.01 -0.02 -0.00 20 6 0.02 0.01 -0.02 0.18 0.16 -0.18 0.01 0.01 -0.01 21 1 -0.03 -0.01 0.04 -0.21 -0.08 0.37 0.01 0.00 0.01 22 1 0.01 0.02 0.01 0.15 0.29 0.11 0.01 0.02 0.00 23 1 0.01 0.02 0.01 0.10 0.11 -0.05 0.01 -0.00 -0.01 24 1 0.02 0.01 -0.03 0.16 0.05 -0.29 0.01 -0.00 -0.02 25 1 -0.01 -0.02 -0.01 -0.19 -0.33 -0.10 -0.02 -0.03 -0.01 26 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 27 1 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.04 -0.12 -0.01 28 1 0.05 -0.00 0.02 0.04 -0.00 0.01 -0.22 -0.04 -0.08 67 68 69 A A A Frequencies -- 3032.0309 3159.7225 3166.5457 Red. masses -- 1.0829 1.0877 1.0870 Frc consts -- 5.8654 6.3981 6.4215 IR Inten -- 41.5387 8.0237 0.2273 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 13 1 -0.03 -0.00 -0.03 -0.01 0.00 -0.01 0.01 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 0.02 -0.01 -0.07 -0.01 0.00 0.03 17 6 0.00 0.00 -0.00 0.01 0.03 0.02 0.00 0.01 0.00 18 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.02 19 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.05 20 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.02 21 1 0.00 0.00 0.00 -0.02 -0.05 -0.04 -0.13 -0.36 -0.26 22 1 -0.00 0.00 0.00 -0.05 0.02 0.15 -0.21 0.07 0.61 23 1 -0.00 0.00 0.00 0.14 0.15 -0.09 0.30 0.33 -0.19 24 1 0.00 0.00 0.00 -0.13 -0.34 -0.25 -0.03 -0.09 -0.06 25 1 0.01 0.00 -0.02 -0.27 0.09 0.80 0.11 -0.03 -0.32 26 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.28 0.30 0.91 -0.01 0.00 0.01 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 3170.2223 3174.4840 3179.6956 Red. masses -- 1.0866 1.0901 1.0894 Frc consts -- 6.4340 6.4725 6.4898 IR Inten -- 0.3082 12.3976 11.4194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 5 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 6 6 -0.04 0.04 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 7 6 0.03 0.00 0.03 0.00 -0.00 0.00 -0.04 -0.00 -0.04 8 6 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.02 9 1 -0.01 0.11 0.11 -0.00 0.00 0.00 0.02 -0.17 -0.18 10 1 -0.37 -0.01 -0.41 -0.00 -0.00 -0.00 0.44 0.01 0.49 11 1 0.50 -0.46 0.02 0.00 -0.00 0.00 0.09 -0.09 0.00 12 1 -0.03 0.31 0.31 0.00 -0.00 -0.00 -0.04 0.47 0.48 13 1 -0.07 -0.00 -0.08 0.00 0.00 0.00 -0.12 -0.01 -0.14 14 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.01 0.03 0.02 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.03 -0.03 0.02 -0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 -0.00 0.17 0.45 0.33 0.00 0.01 0.01 22 1 -0.00 0.00 0.00 0.07 -0.03 -0.21 -0.00 0.00 0.01 23 1 -0.00 -0.00 0.00 0.34 0.37 -0.21 0.00 0.00 -0.00 24 1 0.00 0.00 0.00 -0.14 -0.37 -0.26 0.00 0.01 0.01 25 1 0.00 -0.00 -0.00 0.09 -0.03 -0.28 0.00 -0.00 -0.01 26 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 73 74 75 A A A Frequencies -- 3181.8646 3188.7901 3190.2608 Red. masses -- 1.0938 1.0934 1.0975 Frc consts -- 6.5243 6.5506 6.5815 IR Inten -- 30.1274 20.5317 17.7419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 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 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.03 0.03 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.04 0.04 -0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.00 -0.02 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.00 0.00 0.00 9 1 -0.00 0.00 0.00 0.02 -0.25 -0.25 0.00 -0.00 -0.00 10 1 -0.01 -0.00 -0.01 0.20 0.01 0.23 -0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.00 0.50 -0.46 0.02 -0.00 0.00 -0.00 12 1 0.00 -0.01 -0.01 0.03 -0.33 -0.35 -0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 0.18 0.01 0.20 0.00 0.00 0.00 14 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.01 17 6 -0.02 -0.04 -0.03 -0.00 -0.00 -0.00 0.01 0.03 0.03 18 6 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.03 0.04 -0.02 19 6 0.02 -0.00 -0.04 0.00 -0.00 -0.00 0.01 -0.01 -0.04 20 6 -0.02 -0.04 -0.03 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 21 1 0.17 0.46 0.32 0.00 0.00 0.00 0.09 0.24 0.17 22 1 -0.16 0.05 0.45 -0.00 0.00 0.00 -0.17 0.05 0.48 23 1 0.12 0.13 -0.08 -0.00 -0.00 -0.00 -0.39 -0.42 0.24 24 1 0.17 0.45 0.32 0.00 0.00 0.00 -0.14 -0.37 -0.27 25 1 -0.07 0.02 0.19 -0.00 0.00 0.01 0.05 -0.01 -0.15 26 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3198.4255 3204.8704 3808.5389 Red. masses -- 1.0935 1.0929 1.0666 Frc consts -- 6.5910 6.6136 9.1151 IR Inten -- 14.3104 9.0582 78.8192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.00 -0.01 -0.05 -0.00 -0.06 -0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 7 6 -0.03 0.00 -0.03 0.01 0.00 0.01 0.00 -0.00 -0.00 8 6 0.01 -0.05 -0.05 -0.00 0.01 0.01 -0.00 -0.00 -0.00 9 1 -0.06 0.62 0.63 0.00 -0.06 -0.06 0.00 0.00 0.00 10 1 0.26 0.01 0.29 -0.06 -0.00 -0.07 0.00 -0.00 0.00 11 1 0.13 -0.12 0.00 -0.10 0.09 -0.01 0.00 -0.00 0.00 12 1 0.00 -0.04 -0.04 -0.02 0.23 0.24 0.00 -0.00 -0.00 13 1 0.10 0.00 0.12 0.61 0.03 0.69 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 26 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.01 -0.03 27 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.84 0.12 0.53 28 1 -0.00 0.00 0.01 -0.01 0.01 0.04 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2203.723133 4838.531101 5725.371575 X 0.999996 -0.002851 0.000857 Y 0.002838 0.999896 0.014141 Z -0.000897 -0.014139 0.999900 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03930 0.01790 0.01513 Rotational constants (GHZ): 0.81895 0.37299 0.31522 Zero-point vibrational energy 585231.4 (Joules/Mol) 139.87365 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.61 42.44 69.42 132.98 203.71 (Kelvin) 241.93 268.03 357.31 370.89 439.97 498.96 549.77 590.60 596.43 623.73 686.96 752.32 871.19 908.91 910.98 971.36 1005.79 1014.83 1024.94 1114.73 1123.38 1199.27 1232.68 1236.38 1250.59 1353.18 1376.50 1402.33 1424.59 1434.17 1454.29 1464.24 1464.58 1467.24 1504.37 1506.73 1551.41 1587.91 1592.39 1697.24 1700.00 1720.09 1726.33 1729.81 1744.94 1808.06 1847.32 1910.24 1928.55 1948.30 1975.11 2031.55 2129.52 2139.57 2193.93 2197.84 2320.95 2330.62 2347.19 2352.63 2472.93 4362.42 4546.14 4555.95 4561.24 4567.37 4574.87 4577.99 4587.96 4590.07 4601.82 4611.09 5479.64 Zero-point correction= 0.222903 (Hartree/Particle) Thermal correction to Energy= 0.236353 Thermal correction to Enthalpy= 0.237297 Thermal correction to Gibbs Free Energy= 0.180688 Sum of electronic and zero-point Energies= -691.147265 Sum of electronic and thermal Energies= -691.133815 Sum of electronic and thermal Enthalpies= -691.132871 Sum of electronic and thermal Free Energies= -691.189480 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.314 52.183 119.143 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.479 Vibrational 146.536 46.221 44.705 Vibration 1 0.593 1.985 6.511 Vibration 2 0.593 1.984 5.863 Vibration 3 0.595 1.978 4.888 Vibration 4 0.602 1.955 3.608 Vibration 5 0.615 1.912 2.782 Vibration 6 0.625 1.882 2.456 Vibration 7 0.632 1.859 2.264 Vibration 8 0.662 1.766 1.742 Vibration 9 0.667 1.750 1.677 Vibration 10 0.696 1.663 1.385 Vibration 11 0.725 1.582 1.181 Vibration 12 0.752 1.508 1.031 Vibration 13 0.775 1.447 0.925 Vibration 14 0.778 1.439 0.911 Vibration 15 0.794 1.397 0.847 Vibration 16 0.834 1.300 0.717 Vibration 17 0.878 1.199 0.603 Vibration 18 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.774764D-83 -83.110830 -191.369759 Total V=0 0.261380D+20 19.417272 44.709921 Vib (Bot) 0.228177D-97 -97.641728 -224.828387 Vib (Bot) 1 0.973520D+01 0.988345 2.275748 Vib (Bot) 2 0.701880D+01 0.846263 1.948592 Vib (Bot) 3 0.428541D+01 0.631993 1.455217 Vib (Bot) 4 0.222365D+01 0.347066 0.799150 Vib (Bot) 5 0.143550D+01 0.157003 0.361513 Vib (Bot) 6 0.119921D+01 0.078896 0.181664 Vib (Bot) 7 0.107580D+01 0.031731 0.073064 Vib (Bot) 8 0.786502D+00 -0.104300 -0.240160 Vib (Bot) 9 0.754302D+00 -0.122455 -0.281963 Vib (Bot) 10 0.619874D+00 -0.207697 -0.478239 Vib (Bot) 11 0.533117D+00 -0.273177 -0.629014 Vib (Bot) 12 0.472482D+00 -0.325615 -0.749756 Vib (Bot) 13 0.430844D+00 -0.365680 -0.842009 Vib (Bot) 14 0.425335D+00 -0.371269 -0.854878 Vib (Bot) 15 0.400813D+00 -0.397058 -0.914260 Vib (Bot) 16 0.351044D+00 -0.454638 -1.046843 Vib (Bot) 17 0.307875D+00 -0.511626 -1.178062 Vib (Bot) 18 0.245206D+00 -0.610469 -1.405657 Vib (V=0) 0.769794D+05 4.886375 11.251293 Vib (V=0) 1 0.102480D+02 1.010640 2.327086 Vib (V=0) 2 0.753658D+01 0.877174 2.019769 Vib (V=0) 3 0.481448D+01 0.682550 1.571629 Vib (V=0) 4 0.277917D+01 0.443915 1.022152 Vib (V=0) 5 0.202009D+01 0.305370 0.703140 Vib (V=0) 6 0.179927D+01 0.255097 0.587382 Vib (V=0) 7 0.168632D+01 0.226939 0.522546 Vib (V=0) 8 0.143198D+01 0.155937 0.359057 Vib (V=0) 9 0.140497D+01 0.147667 0.340016 Vib (V=0) 10 0.129639D+01 0.112737 0.259587 Vib (V=0) 11 0.123090D+01 0.090223 0.207745 Vib (V=0) 12 0.118792D+01 0.074789 0.172207 Vib (V=0) 13 0.116002D+01 0.064466 0.148437 Vib (V=0) 14 0.115644D+01 0.063122 0.145344 Vib (V=0) 15 0.114082D+01 0.057217 0.131748 Vib (V=0) 16 0.111093D+01 0.045686 0.105195 Vib (V=0) 17 0.108719D+01 0.036304 0.083592 Vib (V=0) 18 0.105689D+01 0.024030 0.055330 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084215 18.614593 Rotational 0.279694D+07 6.446683 14.844036 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002630 0.000003424 0.000012085 2 6 0.000008295 -0.000011540 -0.000009745 3 6 -0.000003517 -0.000000388 0.000000494 4 6 0.000003603 0.000003349 0.000001133 5 6 -0.000002406 0.000000338 -0.000000232 6 6 -0.000002070 -0.000000436 -0.000000299 7 6 0.000001940 -0.000000353 -0.000000774 8 6 0.000001286 -0.000001695 0.000003410 9 1 -0.000001206 -0.000001898 -0.000000744 10 1 0.000000505 -0.000002398 0.000000068 11 1 -0.000000023 0.000001191 -0.000000150 12 1 -0.000000846 0.000002525 -0.000000553 13 1 -0.000000828 0.000000560 0.000000757 14 8 -0.000007079 0.000002526 0.000009851 15 6 -0.000007382 -0.000004551 0.000005031 16 6 0.000005303 -0.000005568 -0.000007339 17 6 0.000003109 0.000008217 0.000000084 18 6 -0.000003681 0.000000762 0.000003660 19 6 0.000007203 -0.000005057 -0.000006983 20 6 0.000000501 0.000004712 -0.000001155 21 1 0.000001725 -0.000001146 0.000000066 22 1 0.000002071 -0.000000988 -0.000000706 23 1 0.000001729 0.000000963 -0.000002422 24 1 0.000000528 0.000002708 -0.000001525 25 1 -0.000001828 0.000003431 0.000001348 26 8 -0.000002239 0.000003067 -0.000000912 27 1 -0.000003124 -0.000002093 -0.000001936 28 1 -0.000004202 0.000000340 -0.000002511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012085 RMS 0.000003902 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010235 RMS 0.000001917 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 --- 0.00122 0.00232 0.00248 0.00662 0.01457 Eigenvalues --- 0.01564 0.01697 0.01704 0.01741 0.01764 Eigenvalues --- 0.02064 0.02174 0.02326 0.02344 0.02480 Eigenvalues --- 0.02503 0.02669 0.02706 0.02833 0.02849 Eigenvalues --- 0.02860 0.02890 0.03693 0.05837 0.06810 Eigenvalues --- 0.07194 0.10813 0.10825 0.11313 0.11408 Eigenvalues --- 0.11736 0.11925 0.12366 0.12413 0.12679 Eigenvalues --- 0.12778 0.15472 0.16228 0.16660 0.18453 Eigenvalues --- 0.18568 0.19155 0.19339 0.19487 0.19579 Eigenvalues --- 0.19604 0.20346 0.21143 0.26260 0.27598 Eigenvalues --- 0.28116 0.28442 0.30776 0.33413 0.33802 Eigenvalues --- 0.35233 0.35485 0.35561 0.35602 0.35641 Eigenvalues --- 0.35722 0.35830 0.35860 0.36461 0.36594 Eigenvalues --- 0.37584 0.40603 0.40817 0.40998 0.41652 Eigenvalues --- 0.45264 0.45620 0.45707 0.45773 0.50080 Eigenvalues --- 0.50150 0.52192 0.79362 Angle between quadratic step and forces= 78.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037051 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90435 -0.00000 0.00000 -0.00003 -0.00003 2.90432 R2 2.87625 0.00000 0.00000 0.00001 0.00001 2.87626 R3 2.69236 0.00000 0.00000 0.00001 0.00001 2.69237 R4 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 R5 2.82419 -0.00000 0.00000 -0.00000 -0.00000 2.82418 R6 2.29839 0.00001 0.00000 0.00002 0.00002 2.29840 R7 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R8 2.64818 0.00000 0.00000 0.00000 0.00000 2.64818 R9 2.62746 -0.00000 0.00000 -0.00000 -0.00000 2.62746 R10 2.04281 -0.00000 0.00000 0.00000 0.00000 2.04281 R11 2.62906 -0.00000 0.00000 -0.00000 -0.00000 2.62906 R12 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R13 2.63448 -0.00000 0.00000 -0.00000 -0.00000 2.63448 R14 2.04730 -0.00000 0.00000 -0.00000 -0.00000 2.04730 R15 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R16 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R17 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 R18 2.63556 0.00000 0.00000 0.00002 0.00002 2.63558 R19 2.64160 -0.00000 0.00000 -0.00002 -0.00002 2.64158 R20 2.63167 -0.00001 0.00000 -0.00002 -0.00002 2.63165 R21 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R22 2.62851 0.00000 0.00000 0.00001 0.00001 2.62852 R23 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R24 2.63362 -0.00001 0.00000 -0.00002 -0.00002 2.63360 R25 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R26 2.62626 0.00000 0.00000 0.00002 0.00002 2.62628 R27 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R28 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R29 1.82431 0.00000 0.00000 0.00001 0.00001 1.82432 A1 1.93366 -0.00000 0.00000 -0.00003 -0.00003 1.93363 A2 1.87213 0.00000 0.00000 0.00004 0.00004 1.87216 A3 1.89273 0.00000 0.00000 0.00003 0.00003 1.89276 A4 1.95651 -0.00000 0.00000 0.00001 0.00001 1.95652 A5 1.89719 -0.00000 0.00000 -0.00002 -0.00002 1.89717 A6 1.91057 -0.00000 0.00000 -0.00003 -0.00003 1.91054 A7 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A8 2.09566 0.00000 0.00000 0.00002 0.00002 2.09569 A9 2.11053 -0.00001 0.00000 -0.00003 -0.00003 2.11050 A10 2.15269 0.00000 0.00000 0.00001 0.00001 2.15270 A11 2.05528 -0.00000 0.00000 -0.00001 -0.00001 2.05527 A12 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A13 2.10134 -0.00000 0.00000 -0.00001 -0.00001 2.10133 A14 2.11080 0.00000 0.00000 0.00000 0.00000 2.11081 A15 2.07095 0.00000 0.00000 0.00000 0.00000 2.07095 A16 2.09711 0.00000 0.00000 0.00000 0.00000 2.09712 A17 2.08926 -0.00000 0.00000 -0.00001 -0.00001 2.08926 A18 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A19 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A20 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A21 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A22 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A23 2.09608 0.00000 0.00000 0.00000 0.00000 2.09609 A24 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A25 2.10591 0.00000 0.00000 -0.00000 -0.00000 2.10591 A26 2.07286 -0.00000 0.00000 -0.00002 -0.00002 2.07285 A27 2.10440 0.00000 0.00000 0.00002 0.00002 2.10441 A28 2.10319 -0.00000 0.00000 -0.00001 -0.00001 2.10318 A29 2.10069 0.00000 0.00000 0.00001 0.00001 2.10070 A30 2.07880 0.00000 0.00000 0.00001 0.00001 2.07880 A31 2.10386 -0.00000 0.00000 -0.00000 -0.00000 2.10386 A32 2.09134 -0.00000 0.00000 -0.00002 -0.00002 2.09132 A33 2.08796 0.00000 0.00000 0.00002 0.00002 2.08799 A34 2.09482 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A35 2.09080 0.00000 0.00000 0.00001 0.00001 2.09081 A36 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09755 A37 2.09029 0.00000 0.00000 0.00000 0.00000 2.09030 A38 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A39 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A40 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A41 2.09533 0.00000 0.00000 0.00001 0.00001 2.09534 A42 2.09065 -0.00000 0.00000 -0.00001 -0.00001 2.09064 A43 2.10139 -0.00000 0.00000 -0.00001 -0.00001 2.10138 A44 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A45 2.09129 0.00000 0.00000 0.00001 0.00001 2.09130 A46 1.87584 0.00000 0.00000 0.00000 0.00000 1.87584 D1 1.28196 0.00000 0.00000 -0.00002 -0.00002 1.28194 D2 -1.82890 -0.00000 0.00000 -0.00004 -0.00004 -1.82894 D3 -2.86069 0.00000 0.00000 0.00000 0.00000 -2.86069 D4 0.31164 -0.00000 0.00000 -0.00002 -0.00002 0.31162 D5 -0.79883 0.00000 0.00000 0.00001 0.00001 -0.79883 D6 2.37349 -0.00000 0.00000 -0.00001 -0.00001 2.37348 D7 -2.20081 0.00000 0.00000 0.00028 0.00028 -2.20053 D8 0.97513 0.00000 0.00000 0.00025 0.00025 0.97537 D9 1.99166 -0.00000 0.00000 0.00024 0.00024 1.99191 D10 -1.11558 -0.00000 0.00000 0.00021 0.00021 -1.11537 D11 -0.12271 0.00000 0.00000 0.00029 0.00029 -0.12243 D12 3.05323 0.00000 0.00000 0.00026 0.00026 3.05348 D13 -3.10045 0.00000 0.00000 0.00043 0.00043 -3.10002 D14 -0.97415 0.00000 0.00000 0.00043 0.00043 -0.97372 D15 1.13250 -0.00000 0.00000 0.00039 0.00039 1.13289 D16 0.29594 0.00000 0.00000 0.00045 0.00045 0.29638 D17 -2.86065 -0.00000 0.00000 0.00040 0.00040 -2.86025 D18 -2.87666 0.00000 0.00000 0.00047 0.00047 -2.87619 D19 0.24994 0.00000 0.00000 0.00042 0.00042 0.25036 D20 3.12349 -0.00000 0.00000 -0.00005 -0.00005 3.12344 D21 -0.00280 -0.00000 0.00000 -0.00005 -0.00005 -0.00285 D22 -0.00295 0.00000 0.00000 -0.00000 -0.00000 -0.00295 D23 -3.12924 -0.00000 0.00000 0.00000 0.00000 -3.12923 D24 -3.13220 0.00000 0.00000 0.00003 0.00003 -3.13218 D25 0.01424 0.00000 0.00000 0.00003 0.00003 0.01427 D26 -0.00492 -0.00000 0.00000 -0.00002 -0.00002 -0.00494 D27 3.14152 -0.00000 0.00000 -0.00001 -0.00001 3.14151 D28 0.00787 -0.00000 0.00000 0.00002 0.00002 0.00789 D29 -3.13226 0.00000 0.00000 0.00003 0.00003 -3.13224 D30 3.13451 0.00000 0.00000 0.00001 0.00001 3.13452 D31 -0.00563 0.00000 0.00000 0.00002 0.00002 -0.00561 D32 -0.00495 -0.00000 0.00000 -0.00001 -0.00001 -0.00496 D33 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D34 3.13518 -0.00000 0.00000 -0.00002 -0.00002 3.13517 D35 -0.00563 0.00000 0.00000 -0.00001 -0.00001 -0.00564 D36 -0.00288 -0.00000 0.00000 -0.00001 -0.00001 -0.00290 D37 3.13856 -0.00000 0.00000 -0.00002 -0.00002 3.13854 D38 3.13793 -0.00000 0.00000 -0.00003 -0.00003 3.13791 D39 -0.00381 -0.00000 0.00000 -0.00003 -0.00003 -0.00384 D40 0.00785 0.00000 0.00000 0.00003 0.00003 0.00787 D41 -3.13868 0.00000 0.00000 0.00002 0.00002 -3.13866 D42 -3.13360 0.00000 0.00000 0.00003 0.00003 -3.13357 D43 0.00306 0.00000 0.00000 0.00003 0.00003 0.00308 D44 -3.10991 -0.00000 0.00000 -0.00004 -0.00004 -3.10995 D45 0.02544 0.00000 0.00000 -0.00003 -0.00003 0.02541 D46 -0.00223 -0.00000 0.00000 -0.00001 -0.00001 -0.00224 D47 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D48 3.10884 0.00000 0.00000 0.00003 0.00003 3.10887 D49 -0.02783 -0.00000 0.00000 0.00001 0.00001 -0.02782 D50 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D51 -3.13556 -0.00000 0.00000 -0.00001 -0.00001 -3.13557 D52 0.00061 0.00000 0.00000 0.00001 0.00001 0.00062 D53 3.13849 0.00000 0.00000 -0.00000 -0.00000 3.13848 D54 -3.13475 -0.00000 0.00000 0.00000 0.00000 -3.13475 D55 0.00312 -0.00000 0.00000 -0.00001 -0.00001 0.00311 D56 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D57 -3.14105 -0.00000 0.00000 -0.00002 -0.00002 -3.14106 D58 -3.13572 0.00000 0.00000 0.00001 0.00001 -3.13571 D59 0.00428 -0.00000 0.00000 -0.00000 -0.00000 0.00427 D60 -0.00326 -0.00000 0.00000 -0.00000 -0.00000 -0.00326 D61 3.14102 0.00000 0.00000 0.00001 0.00001 3.14102 D62 3.13993 0.00000 0.00000 0.00001 0.00001 3.13994 D63 0.00102 0.00000 0.00000 0.00002 0.00002 0.00104 D64 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00163 D65 3.13829 0.00000 0.00000 0.00002 0.00002 3.13831 D66 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D67 -0.00598 0.00000 0.00000 0.00001 0.00001 -0.00596 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001536 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-2.861735D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5369 -DE/DX = 0.0 ! ! R2 R(1,15) 1.522 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4247 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4945 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2163 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4014 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3904 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3912 -DE/DX = 0.0 ! ! R12 R(5,12) 1.083 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3941 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3865 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3947 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3979 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3926 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0844 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3909 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0834 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3937 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3898 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0835 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0836 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9654 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.7905 -DE/DX = 0.0 ! ! A2 A(2,1,26) 107.265 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.4453 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.0999 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.7011 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.4676 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9793 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.0726 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.9242 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.3401 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.7592 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.8953 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3977 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.9401 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.6565 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1558 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.706 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1382 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9159 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.023 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0611 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9729 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0968 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9303 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.66 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.7664 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5731 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.5041 -DE/DX = 0.0 ! ! A29 A(1,15,20) 120.3609 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.1063 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5425 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.8251 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.6314 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.0244 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7941 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1811 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7649 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1364 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.0986 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.1607 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0537 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7854 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4009 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.7763 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.8222 -DE/DX = 0.0 ! ! A46 A(1,26,27) 107.4777 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 73.4506 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -104.7885 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -163.9055 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 17.8554 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -45.7698 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 135.991 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -126.0972 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 55.8707 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 114.1139 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -63.9183 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -7.0309 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 174.937 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -177.6428 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -55.8146 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 64.8874 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 16.9559 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -163.9031 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -164.8205 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 14.3206 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.9628 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.1604 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.1689 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.2922 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.4621 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.8157 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2817 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9961 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.4512 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.4655 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.5942 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.3225 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2836 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.7609 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.6328 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.3228 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1652 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8263 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7904 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.2181 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.4495 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.8333 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.542 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.1752 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.1846 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.4578 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.128 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.5145 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.1235 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -1.5946 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.064 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.6541 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0349 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.822 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.6082 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.1788 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.1229 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) -179.9687 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.6633 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.2451 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1867 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.967 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9049 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.0586 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.093 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.811 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.9397 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.3423 -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 0.245631D+01 0.624331D+01 0.208254D+02 x 0.213823D+01 0.543485D+01 0.181287D+02 y -0.851997D+00 -0.216556D+01 -0.722353D+01 z -0.857617D+00 -0.217984D+01 -0.727118D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.228637D+03 0.338805D+02 0.376972D+02 aniso 0.503660D+02 0.746348D+01 0.830424D+01 xx 0.252041D+03 0.373486D+02 0.415559D+02 yx -0.128539D+01 -0.190475D+00 -0.211932D+00 yy 0.201593D+03 0.298730D+02 0.332382D+02 zx -0.554099D+01 -0.821090D+00 -0.913586D+00 zy 0.129241D+02 0.191515D+01 0.213089D+01 zz 0.232278D+03 0.344200D+02 0.382974D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.08354549 -0.15559060 -0.05470807 6 2.47637182 0.63585429 -1.17528726 6 4.70992883 0.85927318 0.53857798 6 4.80011863 -0.21044987 2.95622984 6 6.95528025 0.03482521 4.43902655 6 9.03605931 1.36351845 3.53520720 6 8.96392881 2.44195696 1.13265541 6 6.82224780 2.18347622 -0.35441720 1 6.74829548 3.00867285 -2.22387434 1 10.57881019 3.48212683 0.42554693 1 10.71053597 1.55835667 4.69693083 1 7.00811129 -0.81525916 6.29993172 1 3.21468915 -1.26310295 3.69879166 8 2.65097044 1.12864816 -3.41342487 6 -1.24203674 1.99498492 1.46374919 6 -1.98906908 1.61726101 3.96284052 6 -3.11426087 3.56345530 5.33104205 6 -3.50300118 5.90744624 4.20691964 6 -2.76722427 6.29738680 1.70841500 6 -1.64224831 4.35458004 0.34563191 1 -1.07945731 4.66739111 -1.59829862 1 -3.06674857 8.11937006 0.82373617 1 -4.37716211 7.42418081 5.26843110 1 -3.69068649 3.24318562 7.26928513 1 -1.70272289 -0.20893123 4.84723972 8 -1.65564803 -0.90833414 -2.10670361 1 -3.28844482 -1.33934889 -1.41654038 1 0.22346882 -1.76558801 1.20447338 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.245631D+01 0.624331D+01 0.208254D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.245631D+01 0.624331D+01 0.208254D+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 0.228637D+03 0.338805D+02 0.376972D+02 aniso 0.503660D+02 0.746348D+01 0.830424D+01 xx 0.235093D+03 0.348372D+02 0.387616D+02 yx -0.411307D+01 -0.609494D+00 -0.678154D+00 yy 0.199981D+03 0.296342D+02 0.329725D+02 zx 0.160488D+01 0.237819D+00 0.264609D+00 zy -0.121762D+02 -0.180432D+01 -0.200758D+01 zz 0.250837D+03 0.371702D+02 0.413574D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\21- Jul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C14H12O2 benzoin C\\0,1\C,-0.026153034,0.0751399069,- 0.0569362767\C,-0.0423059869,0.2025329062,1.4746065083\C,1.2388078514, 0.044791073,2.227852741\C,2.5001145101,0.1273031531,1.6263613991\C,3.6 540136116,-0.0078447878,2.3901988833\C,3.5629473606,-0.2359302392,3.75 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THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 10 hours 6 minutes 3.8 seconds. Elapsed time: 0 days 0 hours 50 minutes 34.3 seconds. File lengths (MBytes): RWF= 664 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 21 22:18:51 2021.