Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/123060/Gau-1405337.inp" -scrdir="/scratch/webmo-1704971/123060/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1405338. 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-Mar-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chloroform) Geom=Con nectivity ---------------------------------------------------------------------- 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=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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; ---------------------------------- C15H12O2 C1 keto-enol (chloroform) ---------------------------------- 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 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 H 14 B14 2 A13 3 D12 0 C 1 B15 2 A14 3 D13 0 O 16 B16 1 A15 2 D14 0 C 16 B17 1 A16 2 D15 0 C 18 B18 16 A17 1 D16 0 C 19 B19 18 A18 16 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 18 B22 16 A21 1 D20 0 H 23 B23 18 A22 16 D21 0 H 22 B24 23 A23 18 D22 0 H 21 B25 22 A24 23 D23 0 H 20 B26 21 A25 22 D24 0 H 19 B27 18 A26 16 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.37662 B2 1.47589 B3 1.40027 B4 1.38836 B5 1.39108 B6 1.39238 B7 1.40031 B8 1.08207 B9 1.08331 B10 1.08348 B11 1.08336 B12 1.08124 B13 1.32334 B14 1.0167 B15 1.43576 B16 1.25493 B17 1.4937 B18 1.39887 B19 1.38939 B20 1.39113 B21 1.39263 B22 1.39942 B23 1.08188 B24 1.08348 B25 1.08363 B26 1.0834 B27 1.08191 B28 1.07606 A1 124.44578 A2 119.30704 A3 120.51214 A4 120.22166 A5 119.72486 A6 118.78211 A7 120.20764 A8 119.72061 A9 120.1871 A10 120.08014 A11 120.44358 A12 114.75732 A13 105.31096 A14 120.4812 A15 120.79848 A16 120.80969 A17 123.01207 A18 120.54899 A19 120.10212 A20 119.81189 A21 118.15654 A22 118.39646 A23 119.85838 A24 120.13963 A25 120.10493 A26 120.49725 A27 119.21422 D1 164.13364 D2 -179.42771 D3 -0.43658 D4 -0.10498 D5 0.73638 D6 178.17664 D7 179.56486 D8 -179.79017 D9 179.83372 D10 179.84347 D11 -14.89379 D12 178.43999 D13 -179.1713 D14 0.80458 D15 179.99093 D16 13.30688 D17 179.44209 D18 0.3164 D19 -0.38298 D20 -167.39805 D21 0.13421 D22 -179.6079 D23 179.80857 D24 179.45338 D25 0.60542 D26 -2.14844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3766 estimate D2E/DX2 ! ! R2 R(1,16) 1.4358 estimate D2E/DX2 ! ! R3 R(1,29) 1.0761 estimate D2E/DX2 ! ! R4 R(2,3) 1.4759 estimate D2E/DX2 ! ! R5 R(2,14) 1.3233 estimate D2E/DX2 ! ! R6 R(3,4) 1.4003 estimate D2E/DX2 ! ! R7 R(3,8) 1.4003 estimate D2E/DX2 ! ! R8 R(4,5) 1.3884 estimate D2E/DX2 ! ! R9 R(4,13) 1.0812 estimate D2E/DX2 ! ! R10 R(5,6) 1.3911 estimate D2E/DX2 ! ! R11 R(5,12) 1.0834 estimate D2E/DX2 ! ! R12 R(6,7) 1.3924 estimate D2E/DX2 ! ! R13 R(6,11) 1.0835 estimate D2E/DX2 ! ! R14 R(7,8) 1.3872 estimate D2E/DX2 ! ! R15 R(7,10) 1.0833 estimate D2E/DX2 ! ! R16 R(8,9) 1.0821 estimate D2E/DX2 ! ! R17 R(14,15) 1.0167 estimate D2E/DX2 ! ! R18 R(16,17) 1.2549 estimate D2E/DX2 ! ! R19 R(16,18) 1.4937 estimate D2E/DX2 ! ! R20 R(18,19) 1.3989 estimate D2E/DX2 ! ! R21 R(18,23) 1.3994 estimate D2E/DX2 ! ! R22 R(19,20) 1.3894 estimate D2E/DX2 ! ! R23 R(19,28) 1.0819 estimate D2E/DX2 ! ! R24 R(20,21) 1.3911 estimate D2E/DX2 ! ! R25 R(20,27) 1.0834 estimate D2E/DX2 ! ! R26 R(21,22) 1.3926 estimate D2E/DX2 ! ! R27 R(21,26) 1.0836 estimate D2E/DX2 ! ! R28 R(22,23) 1.3872 estimate D2E/DX2 ! ! R29 R(22,25) 1.0835 estimate D2E/DX2 ! ! R30 R(23,24) 1.0819 estimate D2E/DX2 ! ! A1 A(2,1,16) 120.4812 estimate D2E/DX2 ! ! A2 A(2,1,29) 119.2142 estimate D2E/DX2 ! ! A3 A(16,1,29) 120.2372 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.4458 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.7897 estimate D2E/DX2 ! ! A6 A(3,2,14) 114.7573 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.307 estimate D2E/DX2 ! ! A8 A(2,3,8) 121.9106 estimate D2E/DX2 ! ! A9 A(4,3,8) 118.7821 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.5121 estimate D2E/DX2 ! ! A11 A(3,4,13) 119.0437 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.4436 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2217 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.6982 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.0801 estimate D2E/DX2 ! ! A16 A(5,6,7) 119.7249 estimate D2E/DX2 ! ! A17 A(5,6,11) 120.1871 estimate D2E/DX2 ! ! A18 A(7,6,11) 120.0873 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.183 estimate D2E/DX2 ! ! A20 A(6,7,10) 120.0951 estimate D2E/DX2 ! ! A21 A(8,7,10) 119.7206 estimate D2E/DX2 ! ! A22 A(3,8,7) 120.5723 estimate D2E/DX2 ! ! A23 A(3,8,9) 120.2076 estimate D2E/DX2 ! ! A24 A(7,8,9) 119.2071 estimate D2E/DX2 ! ! A25 A(2,14,15) 105.311 estimate D2E/DX2 ! ! A26 A(1,16,17) 120.7985 estimate D2E/DX2 ! ! A27 A(1,16,18) 120.8097 estimate D2E/DX2 ! ! A28 A(17,16,18) 118.387 estimate D2E/DX2 ! ! A29 A(16,18,19) 123.0121 estimate D2E/DX2 ! ! A30 A(16,18,23) 118.1565 estimate D2E/DX2 ! ! A31 A(19,18,23) 118.8277 estimate D2E/DX2 ! ! A32 A(18,19,20) 120.549 estimate D2E/DX2 ! ! A33 A(18,19,28) 120.4973 estimate D2E/DX2 ! ! A34 A(20,19,28) 118.9437 estimate D2E/DX2 ! ! A35 A(19,20,21) 120.1021 estimate D2E/DX2 ! ! A36 A(19,20,27) 119.7928 estimate D2E/DX2 ! ! A37 A(21,20,27) 120.1049 estimate D2E/DX2 ! ! A38 A(20,21,22) 119.8119 estimate D2E/DX2 ! ! A39 A(20,21,26) 120.0483 estimate D2E/DX2 ! ! A40 A(22,21,26) 120.1396 estimate D2E/DX2 ! ! A41 A(21,22,23) 120.1024 estimate D2E/DX2 ! ! A42 A(21,22,25) 120.0392 estimate D2E/DX2 ! ! A43 A(23,22,25) 119.8584 estimate D2E/DX2 ! ! A44 A(18,23,22) 120.6039 estimate D2E/DX2 ! ! A45 A(18,23,24) 118.3965 estimate D2E/DX2 ! ! A46 A(22,23,24) 120.9997 estimate D2E/DX2 ! ! D1 D(16,1,2,3) -179.1713 estimate D2E/DX2 ! ! D2 D(16,1,2,14) -0.1994 estimate D2E/DX2 ! ! D3 D(29,1,2,3) -2.1484 estimate D2E/DX2 ! ! D4 D(29,1,2,14) 176.8235 estimate D2E/DX2 ! ! D5 D(2,1,16,17) 0.8046 estimate D2E/DX2 ! ! D6 D(2,1,16,18) 179.9909 estimate D2E/DX2 ! ! D7 D(29,1,16,17) -176.1877 estimate D2E/DX2 ! ! D8 D(29,1,16,18) 2.9986 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 164.1336 estimate D2E/DX2 ! ! D10 D(1,2,3,8) -16.0358 estimate D2E/DX2 ! ! D11 D(14,2,3,4) -14.8938 estimate D2E/DX2 ! ! D12 D(14,2,3,8) 164.9368 estimate D2E/DX2 ! ! D13 D(1,2,14,15) -0.6264 estimate D2E/DX2 ! ! D14 D(3,2,14,15) 178.44 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -179.4277 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 0.2961 estimate D2E/DX2 ! ! D17 D(8,3,4,5) 0.7364 estimate D2E/DX2 ! ! D18 D(8,3,4,13) -179.5398 estimate D2E/DX2 ! ! D19 D(2,3,8,7) 179.6622 estimate D2E/DX2 ! ! D20 D(2,3,8,9) -1.6548 estimate D2E/DX2 ! ! D21 D(4,3,8,7) -0.5063 estimate D2E/DX2 ! ! D22 D(4,3,8,9) 178.1766 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4366 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.6245 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 179.8435 estimate D2E/DX2 ! ! D26 D(13,4,5,12) -0.0955 estimate D2E/DX2 ! ! D27 D(4,5,6,7) -0.105 estimate D2E/DX2 ! ! D28 D(4,5,6,11) -179.7902 estimate D2E/DX2 ! ! D29 D(12,5,6,7) 179.8337 estimate D2E/DX2 ! ! D30 D(12,5,6,11) 0.1485 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 0.3348 estimate D2E/DX2 ! ! D32 D(5,6,7,10) -179.2532 estimate D2E/DX2 ! ! D33 D(11,6,7,8) -179.9797 estimate D2E/DX2 ! ! D34 D(11,6,7,10) 0.4323 estimate D2E/DX2 ! ! D35 D(6,7,8,3) -0.0247 estimate D2E/DX2 ! ! D36 D(6,7,8,9) -178.7207 estimate D2E/DX2 ! ! D37 D(10,7,8,3) 179.5649 estimate D2E/DX2 ! ! D38 D(10,7,8,9) 0.8688 estimate D2E/DX2 ! ! D39 D(1,16,18,19) 13.3069 estimate D2E/DX2 ! ! D40 D(1,16,18,23) -167.3981 estimate D2E/DX2 ! ! D41 D(17,16,18,19) -167.4876 estimate D2E/DX2 ! ! D42 D(17,16,18,23) 11.8075 estimate D2E/DX2 ! ! D43 D(16,18,19,20) 179.4421 estimate D2E/DX2 ! ! D44 D(16,18,19,28) 0.6054 estimate D2E/DX2 ! ! D45 D(23,18,19,20) 0.1515 estimate D2E/DX2 ! ! D46 D(23,18,19,28) -178.6851 estimate D2E/DX2 ! ! D47 D(16,18,23,22) -179.8831 estimate D2E/DX2 ! ! D48 D(16,18,23,24) 0.1342 estimate D2E/DX2 ! ! D49 D(19,18,23,22) -0.5578 estimate D2E/DX2 ! ! D50 D(19,18,23,24) 179.4595 estimate D2E/DX2 ! ! D51 D(18,19,20,21) 0.3164 estimate D2E/DX2 ! ! D52 D(18,19,20,27) -179.5205 estimate D2E/DX2 ! ! D53 D(28,19,20,21) 179.1709 estimate D2E/DX2 ! ! D54 D(28,19,20,27) -0.6659 estimate D2E/DX2 ! ! D55 D(19,20,21,22) -0.383 estimate D2E/DX2 ! ! D56 D(19,20,21,26) 179.7871 estimate D2E/DX2 ! ! D57 D(27,20,21,22) 179.4534 estimate D2E/DX2 ! ! D58 D(27,20,21,26) -0.3766 estimate D2E/DX2 ! ! D59 D(20,21,22,23) -0.0212 estimate D2E/DX2 ! ! D60 D(20,21,22,25) -179.917 estimate D2E/DX2 ! ! D61 D(26,21,22,23) 179.8086 estimate D2E/DX2 ! ! D62 D(26,21,22,25) -0.0872 estimate D2E/DX2 ! ! D63 D(21,22,23,18) 0.4961 estimate D2E/DX2 ! ! D64 D(21,22,23,24) -179.5216 estimate D2E/DX2 ! ! D65 D(25,22,23,18) -179.6079 estimate D2E/DX2 ! ! D66 D(25,22,23,24) 0.3744 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= 174. 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 1.376623 3 6 0 1.217110 0.000000 2.211424 4 6 0 1.118003 0.333827 3.567701 5 6 0 2.248579 0.353310 4.373282 6 6 0 3.493025 0.031639 3.841308 7 6 0 3.600892 -0.312646 2.496483 8 6 0 2.473717 -0.328361 1.687977 9 1 0 2.572303 -0.618466 0.650198 10 1 0 4.565148 -0.575941 2.078808 11 1 0 4.374448 0.043726 4.471287 12 1 0 2.157625 0.619407 5.419511 13 1 0 0.148605 0.580768 3.978027 14 8 0 -1.136635 0.020397 2.054025 15 1 0 -1.868885 0.044260 1.349105 16 6 0 -1.237202 0.017896 -0.728297 17 8 0 -2.337359 0.048947 -0.125350 18 6 0 -1.245762 0.018223 -2.221971 19 6 0 -0.112612 -0.267993 -2.990668 20 6 0 -0.181283 -0.264417 -4.378355 21 6 0 -1.381303 0.031588 -5.016776 22 6 0 -2.515743 0.316532 -4.260943 23 6 0 -2.449620 0.304845 -2.875381 24 1 0 -3.323714 0.516483 -2.274024 25 1 0 -3.452610 0.546246 -4.754350 26 1 0 -1.433027 0.037509 -6.099156 27 1 0 0.701991 -0.495469 -4.961625 28 1 0 0.826721 -0.514047 -2.513552 29 1 0 0.938523 0.035209 -0.525198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376623 0.000000 3 C 2.524233 1.475890 0.000000 4 C 3.753647 2.482377 1.400268 0.000000 5 C 4.930165 3.763098 2.421236 1.388359 0.000000 6 C 5.192097 4.275149 2.799520 2.409752 1.391084 7 C 4.392789 3.783947 2.421037 2.780318 2.407202 8 C 3.012700 2.514764 1.400314 2.410356 2.779609 9 H 2.724335 2.743526 2.157887 3.396126 3.861412 10 H 5.049131 4.654605 3.399802 3.863585 3.390370 11 H 6.255407 5.358606 3.882998 3.391911 2.150527 12 H 5.866013 4.624279 3.400008 2.142795 1.083363 13 H 4.022943 2.669584 2.144733 1.081240 2.148920 14 O 2.347632 1.323341 2.359090 2.733651 4.116972 15 H 2.305379 1.869611 3.204515 3.731959 5.118072 16 C 1.435759 2.441654 3.829612 4.909420 6.187833 17 O 2.341229 2.778770 4.254075 5.065502 6.431264 18 C 2.547432 3.808166 5.071594 6.261573 7.471283 19 C 3.004762 4.376954 5.376034 6.699911 7.758156 20 C 4.390077 5.763900 6.741707 8.073776 9.103679 21 C 5.203561 6.540990 7.681122 8.946012 10.072375 22 C 4.958306 6.181530 7.478364 8.630880 9.861540 23 C 3.789642 4.916615 6.278011 7.364922 8.638202 24 H 4.060174 4.963975 6.403521 7.340842 8.675468 25 H 5.901080 7.057459 8.403968 9.496955 10.763570 26 H 6.265356 7.611980 8.722980 10.002184 11.105220 27 H 5.035474 6.396222 7.208569 8.579639 9.500150 28 H 2.695488 4.010134 4.768862 6.146981 7.085370 29 H 1.076056 2.121081 2.750991 4.107701 5.080604 6 7 8 9 10 6 C 0.000000 7 C 1.392380 0.000000 8 C 2.409445 1.387246 0.000000 9 H 3.384309 2.135483 1.082065 0.000000 10 H 2.150583 1.083313 2.141992 2.452380 0.000000 11 H 1.083479 2.150638 3.390876 4.276324 2.478772 12 H 2.149299 3.390551 3.862968 4.944758 4.287811 13 H 3.391958 3.861534 3.387770 4.287997 4.944781 14 O 4.962687 4.769785 3.645582 4.016852 5.732937 15 H 5.912809 5.600206 4.371712 4.544428 6.504913 16 C 6.576969 5.823711 4.441755 4.100919 6.473001 17 O 7.051812 6.501352 5.155285 5.015147 7.272785 18 C 7.695430 6.772247 5.407618 4.819995 7.253717 19 C 7.730866 6.625777 5.346256 4.537345 6.904770 20 C 9.008388 7.846692 6.622197 5.744035 8.020013 21 C 10.110625 9.021631 7.742381 6.940329 9.277752 22 C 10.091231 9.136296 7.791037 7.133145 9.546098 23 C 8.972379 8.114611 6.742732 6.204992 8.632887 24 H 9.170621 8.449577 7.072582 6.678488 9.076050 25 H 11.063092 10.152052 8.797151 8.177119 10.594140 26 H 11.094091 9.967344 8.719860 7.875707 10.160390 27 H 9.249829 8.003775 6.883614 5.916566 8.031074 28 H 6.913118 5.730361 4.516627 3.614869 5.921945 29 H 5.058841 4.042247 2.717930 2.116148 4.506302 11 12 13 14 15 11 H 0.000000 12 H 2.478879 0.000000 13 H 4.288295 2.472960 0.000000 14 O 6.017951 4.747363 2.380680 0.000000 15 H 6.980489 5.754283 3.356983 1.016696 0.000000 16 C 7.650291 7.048561 4.938296 2.784140 2.171478 17 O 8.134953 7.160712 4.827065 2.488419 1.547097 18 C 8.739972 8.386699 6.379709 4.277389 3.625127 19 C 8.712729 8.756287 7.025050 5.155649 4.692081 20 C 9.958203 10.111865 8.405491 6.509173 5.978886 21 C 11.097395 11.035653 9.140498 7.075043 6.384540 22 C 11.126590 10.753758 8.663094 6.470585 5.653778 23 C 10.030435 9.493729 7.334583 5.109196 4.272171 24 H 10.246190 9.447018 7.151872 4.874569 3.932758 25 H 12.108994 11.618414 9.445864 7.210702 6.325531 26 H 12.060724 12.079366 10.215004 8.158585 7.461007 27 H 10.136937 10.541812 9.021191 7.270902 6.835644 28 H 7.854009 8.123393 6.618086 5.000316 4.743218 29 H 6.063870 6.096479 4.604415 3.310422 3.375593 16 17 18 19 20 16 C 0.000000 17 O 1.254932 0.000000 18 C 1.493699 2.363968 0.000000 19 C 2.542588 3.641427 1.398872 0.000000 20 C 3.810195 4.778589 2.421362 1.389390 0.000000 21 C 4.290922 4.984014 2.798122 2.409241 1.391132 22 C 3.768746 4.148078 2.420589 2.780344 2.408525 23 C 2.482391 2.764191 1.399418 2.408951 2.779990 24 H 2.644124 2.410038 2.137489 3.382330 3.861721 25 H 4.625612 4.787351 3.400284 3.863826 3.391184 26 H 5.374464 6.041879 3.881753 3.391096 2.149227 27 H 4.684557 5.737908 3.400489 2.144760 1.083403 28 H 2.780266 4.003982 2.159518 1.081910 2.134450 29 H 2.185252 3.300222 2.765941 2.697287 4.023750 21 22 23 24 25 21 C 0.000000 22 C 1.392635 0.000000 23 C 2.408640 1.387189 0.000000 24 H 3.395699 2.154216 1.081878 0.000000 25 H 2.150361 1.083484 2.143545 2.483851 0.000000 26 H 1.083631 2.151547 3.390820 4.293688 2.479120 27 H 2.149638 3.391772 3.863363 4.945053 4.288221 28 H 3.382192 3.862034 3.396457 4.283162 4.945510 29 H 5.055283 5.095772 4.132261 4.632136 6.117919 26 27 28 29 26 H 0.000000 27 H 2.477165 0.000000 28 H 4.274018 2.451318 0.000000 29 H 6.057497 4.474310 2.065850 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.003886 -0.082396 -0.028492 2 6 0 1.209197 -0.742848 -0.106711 3 6 0 2.528117 -0.085339 -0.026823 4 6 0 3.667469 -0.861921 0.217200 5 6 0 4.918983 -0.267935 0.309040 6 6 0 5.054676 1.107357 0.150064 7 6 0 3.929591 1.887305 -0.104077 8 6 0 2.677156 1.297230 -0.191654 9 1 0 1.816381 1.915352 -0.410417 10 1 0 4.029949 2.957247 -0.240897 11 1 0 6.032077 1.569886 0.218475 12 1 0 5.790863 -0.880618 0.504284 13 1 0 3.558205 -1.930860 0.337662 14 8 0 1.253160 -2.058329 -0.243851 15 1 0 0.282183 -2.359509 -0.256705 16 6 0 -1.231504 -0.810598 -0.098765 17 8 0 -1.235117 -2.059916 -0.217280 18 6 0 -2.543436 -0.101469 -0.014466 19 6 0 -2.668804 1.286425 -0.136431 20 6 0 -3.916982 1.892065 -0.061217 21 6 0 -5.055939 1.119959 0.143425 22 6 0 -4.942456 -0.262734 0.264724 23 6 0 -3.697363 -0.868604 0.181310 24 1 0 -3.593297 -1.942143 0.265836 25 1 0 -5.827258 -0.867766 0.422834 26 1 0 -6.028617 1.593577 0.205393 27 1 0 -4.000761 2.967218 -0.165086 28 1 0 -1.797061 1.903362 -0.309582 29 1 0 -0.002568 0.981227 0.134486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3346719 0.2008323 0.1754627 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.8277726064 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.18D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.05D-07 NBFU= 529 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= 16272723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1087 209. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1153. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1695 687. Error on total polarization charges = 0.01667 SCF Done: E(RB3LYP) = -729.501443146 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0041 ********************************************************************** 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) (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) (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 -- -19.16055 -19.11964 -10.27203 -10.26948 -10.20118 Alpha occ. eigenvalues -- -10.19450 -10.19220 -10.19080 -10.18906 -10.18827 Alpha occ. eigenvalues -- -10.18817 -10.18698 -10.18599 -10.18545 -10.18503 Alpha occ. eigenvalues -- -10.18424 -10.17439 -1.09091 -1.04171 -0.87873 Alpha occ. eigenvalues -- -0.87424 -0.80712 -0.77962 -0.76580 -0.76282 Alpha occ. eigenvalues -- -0.75204 -0.67394 -0.64817 -0.62384 -0.61786 Alpha occ. eigenvalues -- -0.59316 -0.57888 -0.54598 -0.52842 -0.50104 Alpha occ. eigenvalues -- -0.49312 -0.47976 -0.46755 -0.46505 -0.44992 Alpha occ. eigenvalues -- -0.44398 -0.44184 -0.43765 -0.43508 -0.43160 Alpha occ. eigenvalues -- -0.40918 -0.38763 -0.38193 -0.37167 -0.37070 Alpha occ. eigenvalues -- -0.36829 -0.35767 -0.35467 -0.28828 -0.27879 Alpha occ. eigenvalues -- -0.27374 -0.27219 -0.26915 -0.24312 Alpha virt. eigenvalues -- -0.09129 -0.04339 -0.02679 -0.02496 -0.00217 Alpha virt. eigenvalues -- 0.00794 0.01273 0.01908 0.02115 0.02903 Alpha virt. eigenvalues -- 0.03853 0.04023 0.04114 0.04662 0.05352 Alpha virt. eigenvalues -- 0.05644 0.05879 0.06428 0.06523 0.07523 Alpha virt. eigenvalues -- 0.08176 0.08646 0.08711 0.08953 0.09146 Alpha virt. eigenvalues -- 0.10216 0.11326 0.11619 0.11866 0.12587 Alpha virt. eigenvalues -- 0.12906 0.13202 0.13252 0.13983 0.14201 Alpha virt. eigenvalues -- 0.14533 0.14912 0.14988 0.15670 0.15903 Alpha virt. eigenvalues -- 0.16049 0.16452 0.16737 0.16949 0.17665 Alpha virt. eigenvalues -- 0.18025 0.18593 0.18780 0.18956 0.19493 Alpha virt. eigenvalues -- 0.19627 0.19850 0.19867 0.20384 0.20518 Alpha virt. eigenvalues -- 0.21104 0.21571 0.21698 0.21938 0.22487 Alpha virt. eigenvalues -- 0.22752 0.23304 0.23485 0.23712 0.23976 Alpha virt. eigenvalues -- 0.24620 0.25162 0.25751 0.26072 0.26220 Alpha virt. eigenvalues -- 0.26407 0.27591 0.27663 0.28345 0.28699 Alpha virt. eigenvalues -- 0.28858 0.29419 0.29623 0.30048 0.30537 Alpha virt. eigenvalues -- 0.31347 0.31513 0.32632 0.32741 0.33566 Alpha virt. eigenvalues -- 0.33955 0.34375 0.34653 0.35105 0.35743 Alpha virt. eigenvalues -- 0.36957 0.37867 0.38268 0.38856 0.40105 Alpha virt. eigenvalues -- 0.40999 0.41457 0.43175 0.45606 0.46599 Alpha virt. eigenvalues -- 0.47435 0.48189 0.48367 0.48802 0.49656 Alpha virt. eigenvalues -- 0.50384 0.50651 0.51062 0.51431 0.51592 Alpha virt. eigenvalues -- 0.52190 0.52872 0.53287 0.53500 0.53651 Alpha virt. eigenvalues -- 0.54567 0.55176 0.55492 0.55833 0.55930 Alpha virt. eigenvalues -- 0.57010 0.57456 0.58408 0.59267 0.59500 Alpha virt. eigenvalues -- 0.59744 0.60153 0.60684 0.61092 0.62762 Alpha virt. eigenvalues -- 0.62948 0.63015 0.63802 0.64244 0.64724 Alpha virt. eigenvalues -- 0.64898 0.65009 0.66264 0.67191 0.68339 Alpha virt. eigenvalues -- 0.68853 0.69573 0.69829 0.70590 0.70916 Alpha virt. eigenvalues -- 0.71086 0.71680 0.71727 0.72430 0.74068 Alpha virt. eigenvalues -- 0.75178 0.75540 0.75799 0.76421 0.76983 Alpha virt. eigenvalues -- 0.77352 0.77907 0.78732 0.78798 0.79678 Alpha virt. eigenvalues -- 0.80193 0.80471 0.80828 0.81065 0.81177 Alpha virt. eigenvalues -- 0.82406 0.82783 0.83107 0.83864 0.84481 Alpha virt. eigenvalues -- 0.84639 0.85932 0.86680 0.87331 0.87529 Alpha virt. eigenvalues -- 0.87787 0.88671 0.89353 0.91468 0.91907 Alpha virt. eigenvalues -- 0.93914 0.97330 0.97904 0.98651 1.00736 Alpha virt. eigenvalues -- 1.02044 1.02335 1.02873 1.04291 1.05867 Alpha virt. eigenvalues -- 1.06409 1.06942 1.08159 1.09824 1.10390 Alpha virt. eigenvalues -- 1.11703 1.13157 1.14680 1.14923 1.16674 Alpha virt. eigenvalues -- 1.17393 1.17701 1.17983 1.18508 1.19316 Alpha virt. eigenvalues -- 1.20240 1.21236 1.22439 1.23216 1.24231 Alpha virt. eigenvalues -- 1.25177 1.26644 1.27381 1.28378 1.29175 Alpha virt. eigenvalues -- 1.31394 1.32030 1.32235 1.32744 1.33057 Alpha virt. eigenvalues -- 1.33289 1.33696 1.34117 1.34588 1.35034 Alpha virt. eigenvalues -- 1.36676 1.37309 1.38146 1.38417 1.40665 Alpha virt. eigenvalues -- 1.44216 1.46254 1.46559 1.48114 1.48285 Alpha virt. eigenvalues -- 1.49678 1.50909 1.51596 1.52574 1.54595 Alpha virt. eigenvalues -- 1.55619 1.56715 1.57036 1.57984 1.60151 Alpha virt. eigenvalues -- 1.61613 1.62944 1.63823 1.64299 1.65852 Alpha virt. eigenvalues -- 1.67002 1.68089 1.68958 1.71170 1.72857 Alpha virt. eigenvalues -- 1.75365 1.75487 1.77340 1.77758 1.78834 Alpha virt. eigenvalues -- 1.80477 1.82658 1.83775 1.89218 1.91246 Alpha virt. eigenvalues -- 1.91857 1.94121 1.94548 1.96440 1.99180 Alpha virt. eigenvalues -- 1.99868 2.03652 2.08260 2.11932 2.14830 Alpha virt. eigenvalues -- 2.15360 2.17699 2.18601 2.22688 2.23773 Alpha virt. eigenvalues -- 2.26712 2.32154 2.33830 2.34232 2.34424 Alpha virt. eigenvalues -- 2.38835 2.39113 2.41994 2.51447 2.56023 Alpha virt. eigenvalues -- 2.57577 2.58799 2.60741 2.61743 2.63708 Alpha virt. eigenvalues -- 2.64101 2.64243 2.65833 2.66230 2.66627 Alpha virt. eigenvalues -- 2.68226 2.71385 2.72714 2.73403 2.74669 Alpha virt. eigenvalues -- 2.75600 2.75870 2.76399 2.76770 2.76826 Alpha virt. eigenvalues -- 2.79804 2.80684 2.81728 2.83248 2.83296 Alpha virt. eigenvalues -- 2.83457 2.83599 2.86095 2.87547 2.89275 Alpha virt. eigenvalues -- 2.90206 2.91601 2.95198 2.97149 2.97387 Alpha virt. eigenvalues -- 2.98461 2.99415 3.02745 3.06369 3.07970 Alpha virt. eigenvalues -- 3.08598 3.09931 3.10464 3.11320 3.11781 Alpha virt. eigenvalues -- 3.12530 3.13034 3.14302 3.15054 3.18093 Alpha virt. eigenvalues -- 3.19703 3.20877 3.20946 3.23662 3.24599 Alpha virt. eigenvalues -- 3.26134 3.28115 3.28334 3.28767 3.29035 Alpha virt. eigenvalues -- 3.29525 3.29719 3.30780 3.31689 3.32779 Alpha virt. eigenvalues -- 3.34429 3.36321 3.36364 3.39048 3.40657 Alpha virt. eigenvalues -- 3.41098 3.42586 3.43209 3.44442 3.46257 Alpha virt. eigenvalues -- 3.46715 3.47799 3.48111 3.49840 3.50289 Alpha virt. eigenvalues -- 3.50923 3.53404 3.54879 3.56260 3.57326 Alpha virt. eigenvalues -- 3.57818 3.57980 3.58666 3.58773 3.59230 Alpha virt. eigenvalues -- 3.60461 3.60922 3.62272 3.62835 3.63436 Alpha virt. eigenvalues -- 3.64671 3.65981 3.67659 3.68178 3.69971 Alpha virt. eigenvalues -- 3.71034 3.73563 3.74290 3.75842 3.75961 Alpha virt. eigenvalues -- 3.76178 3.76446 3.77481 3.79013 3.81435 Alpha virt. eigenvalues -- 3.82340 3.83618 3.86063 3.87013 3.87842 Alpha virt. eigenvalues -- 3.90887 3.91172 3.91706 3.92441 3.94176 Alpha virt. eigenvalues -- 3.94704 3.95003 3.97127 3.97970 3.98282 Alpha virt. eigenvalues -- 4.05294 4.07771 4.11722 4.12476 4.14572 Alpha virt. eigenvalues -- 4.15083 4.20405 4.22795 4.43807 4.48778 Alpha virt. eigenvalues -- 4.53448 4.53504 4.59860 4.62430 4.67237 Alpha virt. eigenvalues -- 4.74882 4.81930 4.82337 4.91134 5.01710 Alpha virt. eigenvalues -- 5.08963 5.13878 5.29258 5.29736 5.42809 Alpha virt. eigenvalues -- 5.65191 5.93225 6.09448 6.79602 6.90515 Alpha virt. eigenvalues -- 6.96797 7.03693 7.04208 7.08492 7.28743 Alpha virt. eigenvalues -- 7.32574 7.34434 7.49072 23.65742 23.69768 Alpha virt. eigenvalues -- 23.91890 23.94140 23.99332 24.00213 24.03122 Alpha virt. eigenvalues -- 24.05336 24.06493 24.12582 24.13423 24.14068 Alpha virt. eigenvalues -- 24.15904 24.19441 24.24078 50.00849 50.08455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.355249 -0.619618 -2.059950 -0.178708 -0.515385 0.029108 2 C -0.619618 9.482089 0.832445 -0.325990 -0.031321 -0.116657 3 C -2.059950 0.832445 7.349876 0.187089 0.450679 -0.441063 4 C -0.178708 -0.325990 0.187089 9.587260 -1.863299 0.421120 5 C -0.515385 -0.031321 0.450679 -1.863299 7.304355 0.144747 6 C 0.029108 -0.116657 -0.441063 0.421120 0.144747 5.392643 7 C -0.291069 0.283758 0.206240 -1.146138 0.900708 -0.061883 8 C 0.616625 0.469877 -0.704242 -0.940829 -0.561464 0.363879 9 H 0.009560 -0.004625 -0.071463 0.021773 -0.011601 0.025171 10 H 0.000162 0.001487 0.029517 -0.003336 0.020027 -0.075586 11 H -0.000106 -0.000517 -0.002149 0.025012 -0.075967 0.445040 12 H 0.000437 0.006850 0.014160 -0.039006 0.426426 -0.078514 13 H 0.004671 -0.030786 -0.063772 0.446332 -0.050834 0.029658 14 O -0.063086 0.330041 -0.120637 0.003174 0.041563 -0.002278 15 H 0.043283 -0.050439 -0.010830 0.003225 -0.005402 -0.000504 16 C -0.087644 -3.480198 -0.353214 -0.291913 0.027100 -0.008620 17 O 0.050150 -0.187425 -0.051125 -0.008659 0.005418 -0.000445 18 C -1.921390 -0.045448 -0.105096 -0.130328 0.046684 -0.010469 19 C 0.888014 0.156752 0.144734 0.064856 -0.011761 0.003191 20 C -0.493671 -0.209332 -0.025788 0.003926 -0.004154 0.002457 21 C 0.037130 -0.013660 -0.003969 -0.000449 0.000209 -0.000122 22 C -0.524580 0.004768 0.019909 -0.000968 -0.000377 0.000209 23 C -0.342990 -0.649920 -0.163217 -0.047109 0.002640 -0.001197 24 H 0.008747 -0.000119 0.000128 -0.000048 -0.000012 0.000002 25 H 0.000531 0.000012 -0.000008 0.000000 0.000000 -0.000000 26 H 0.000066 -0.000015 0.000010 0.000000 -0.000000 0.000000 27 H 0.001260 0.000445 0.000088 0.000003 -0.000001 0.000001 28 H 0.019388 -0.008712 -0.010268 -0.002255 -0.000102 -0.000034 29 H 0.297054 -0.057780 0.014984 0.005503 0.005607 -0.002255 7 8 9 10 11 12 1 C -0.291069 0.616625 0.009560 0.000162 -0.000106 0.000437 2 C 0.283758 0.469877 -0.004625 0.001487 -0.000517 0.006850 3 C 0.206240 -0.704242 -0.071463 0.029517 -0.002149 0.014160 4 C -1.146138 -0.940829 0.021773 -0.003336 0.025012 -0.039006 5 C 0.900708 -0.561464 -0.011601 0.020027 -0.075967 0.426426 6 C -0.061883 0.363879 0.025171 -0.075586 0.445040 -0.078514 7 C 8.336196 -2.010986 -0.090422 0.423494 -0.064191 0.021773 8 C -2.010986 9.169167 0.463382 -0.053105 0.014696 -0.009590 9 H -0.090422 0.463382 0.567490 -0.005786 -0.000381 0.000099 10 H 0.423494 -0.053105 -0.005786 0.563549 -0.005160 -0.000357 11 H -0.064191 0.014696 -0.000381 -0.005160 0.562300 -0.005304 12 H 0.021773 -0.009590 0.000099 -0.000357 -0.005304 0.562950 13 H -0.008709 0.014939 -0.000393 0.000082 -0.000329 -0.005453 14 O -0.036450 -0.086294 -0.000166 0.000034 0.000007 0.000048 15 H 0.004480 0.001812 0.000091 -0.000000 0.000000 0.000002 16 C -0.133342 -0.141281 -0.009065 0.000243 -0.000028 -0.000048 17 O 0.004888 0.019982 0.000039 0.000001 -0.000000 0.000001 18 C 0.030040 0.122410 -0.008680 0.000080 0.000009 -0.000014 19 C -0.013466 -0.110624 0.002768 -0.000060 -0.000006 -0.000000 20 C 0.001894 -0.005345 0.002910 -0.000012 -0.000001 0.000000 21 C 0.002305 0.001092 -0.000054 0.000000 0.000000 -0.000000 22 C -0.003728 -0.005557 -0.000077 -0.000000 -0.000000 0.000000 23 C 0.008221 0.058864 -0.001407 0.000003 0.000000 0.000001 24 H -0.000029 -0.000065 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000001 -0.000007 0.000000 0.000000 -0.000000 0.000000 27 H -0.000019 -0.000066 -0.000001 0.000000 0.000000 -0.000000 28 H 0.003422 0.005157 0.000144 -0.000001 0.000000 -0.000000 29 H 0.001988 -0.019361 0.002786 0.000009 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.004671 -0.063086 0.043283 -0.087644 0.050150 -1.921390 2 C -0.030786 0.330041 -0.050439 -3.480198 -0.187425 -0.045448 3 C -0.063772 -0.120637 -0.010830 -0.353214 -0.051125 -0.105096 4 C 0.446332 0.003174 0.003225 -0.291913 -0.008659 -0.130328 5 C -0.050834 0.041563 -0.005402 0.027100 0.005418 0.046684 6 C 0.029658 -0.002278 -0.000504 -0.008620 -0.000445 -0.010469 7 C -0.008709 -0.036450 0.004480 -0.133342 0.004888 0.030040 8 C 0.014939 -0.086294 0.001812 -0.141281 0.019982 0.122410 9 H -0.000393 -0.000166 0.000091 -0.009065 0.000039 -0.008680 10 H 0.000082 0.000034 -0.000000 0.000243 0.000001 0.000080 11 H -0.000329 0.000007 0.000000 -0.000028 -0.000000 0.000009 12 H -0.005453 0.000048 0.000002 -0.000048 0.000001 -0.000014 13 H 0.536121 0.006381 -0.000747 -0.000274 0.000249 0.000212 14 O 0.006381 8.289180 0.219691 -0.014334 -0.018875 -0.008477 15 H -0.000747 0.219691 0.266292 -0.008717 0.084918 -0.001038 16 C -0.000274 -0.014334 -0.008717 9.773980 0.386189 -0.074693 17 O 0.000249 -0.018875 0.084918 0.386189 8.450238 0.003547 18 C 0.000212 -0.008477 -0.001038 -0.074693 0.003547 7.693085 19 C -0.000140 0.022138 -0.001089 0.480758 -0.126963 -1.096613 20 C -0.000027 0.001974 0.001763 0.594531 -0.044774 0.054562 21 C 0.000002 0.000086 0.000031 -0.158817 -0.001947 -0.423215 22 C -0.000005 0.003360 -0.004215 0.090527 0.008080 0.248927 23 C 0.000038 -0.010500 0.010279 -0.541139 0.033589 0.755618 24 H -0.000000 0.000271 -0.000341 -0.022789 0.008096 -0.049417 25 H -0.000000 0.000001 -0.000000 0.006862 0.000096 0.014229 26 H -0.000000 -0.000000 0.000000 -0.000274 0.000006 -0.001894 27 H -0.000000 0.000001 -0.000000 0.002360 0.000023 0.026073 28 H -0.000000 -0.000044 0.000012 -0.015461 0.000049 -0.070114 29 H 0.000050 0.009988 -0.000807 0.000412 0.007435 0.066115 19 20 21 22 23 24 1 C 0.888014 -0.493671 0.037130 -0.524580 -0.342990 0.008747 2 C 0.156752 -0.209332 -0.013660 0.004768 -0.649920 -0.000119 3 C 0.144734 -0.025788 -0.003969 0.019909 -0.163217 0.000128 4 C 0.064856 0.003926 -0.000449 -0.000968 -0.047109 -0.000048 5 C -0.011761 -0.004154 0.000209 -0.000377 0.002640 -0.000012 6 C 0.003191 0.002457 -0.000122 0.000209 -0.001197 0.000002 7 C -0.013466 0.001894 0.002305 -0.003728 0.008221 -0.000029 8 C -0.110624 -0.005345 0.001092 -0.005557 0.058864 -0.000065 9 H 0.002768 0.002910 -0.000054 -0.000077 -0.001407 -0.000000 10 H -0.000060 -0.000012 0.000000 -0.000000 0.000003 -0.000000 11 H -0.000006 -0.000001 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 13 H -0.000140 -0.000027 0.000002 -0.000005 0.000038 -0.000000 14 O 0.022138 0.001974 0.000086 0.003360 -0.010500 0.000271 15 H -0.001089 0.001763 0.000031 -0.004215 0.010279 -0.000341 16 C 0.480758 0.594531 -0.158817 0.090527 -0.541139 -0.022789 17 O -0.126963 -0.044774 -0.001947 0.008080 0.033589 0.008096 18 C -1.096613 0.054562 -0.423215 0.248927 0.755618 -0.049417 19 C 9.321273 -1.955582 0.301142 -0.502235 -1.304082 0.027266 20 C -1.955582 8.256682 0.046490 0.725125 -0.810926 -0.010163 21 C 0.301142 0.046490 5.352186 0.183209 0.394122 0.027240 22 C -0.502235 0.725125 0.183209 6.809151 -1.121068 -0.063090 23 C -1.304082 -0.810926 0.394122 -1.121068 9.017820 0.422443 24 H 0.027266 -0.010163 0.027240 -0.063090 0.422443 0.533602 25 H -0.007581 0.019853 -0.078645 0.425625 -0.039158 -0.005330 26 H 0.015050 -0.062657 0.443957 -0.073643 0.020677 -0.000321 27 H -0.050432 0.421268 -0.074322 0.020406 -0.004531 0.000087 28 H 0.480332 -0.116353 0.025896 -0.011341 0.025646 -0.000391 29 H -0.028801 0.002821 -0.001256 0.001828 0.016493 0.000009 25 26 27 28 29 1 C 0.000531 0.000066 0.001260 0.019388 0.297054 2 C 0.000012 -0.000015 0.000445 -0.008712 -0.057780 3 C -0.000008 0.000010 0.000088 -0.010268 0.014984 4 C 0.000000 0.000000 0.000003 -0.002255 0.005503 5 C 0.000000 -0.000000 -0.000001 -0.000102 0.005607 6 C -0.000000 0.000000 0.000001 -0.000034 -0.002255 7 C 0.000000 -0.000001 -0.000019 0.003422 0.001988 8 C -0.000000 -0.000007 -0.000066 0.005157 -0.019361 9 H -0.000000 0.000000 -0.000001 0.000144 0.002786 10 H -0.000000 0.000000 0.000000 -0.000001 0.000009 11 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000000 0.000050 14 O 0.000001 -0.000000 0.000001 -0.000044 0.009988 15 H -0.000000 0.000000 -0.000000 0.000012 -0.000807 16 C 0.006862 -0.000274 0.002360 -0.015461 0.000412 17 O 0.000096 0.000006 0.000023 0.000049 0.007435 18 C 0.014229 -0.001894 0.026073 -0.070114 0.066115 19 C -0.007581 0.015050 -0.050432 0.480332 -0.028801 20 C 0.019853 -0.062657 0.421268 -0.116353 0.002821 21 C -0.078645 0.443957 -0.074322 0.025896 -0.001256 22 C 0.425625 -0.073643 0.020406 -0.011341 0.001828 23 C -0.039158 0.020677 -0.004531 0.025646 0.016493 24 H -0.005330 -0.000321 0.000087 -0.000391 0.000009 25 H 0.564594 -0.005299 -0.000359 0.000106 -0.000000 26 H -0.005299 0.563472 -0.005187 -0.000393 -0.000001 27 H -0.000359 -0.005187 0.564973 -0.005591 -0.000021 28 H 0.000106 -0.000393 -0.005591 0.574660 0.000954 29 H -0.000000 -0.000001 -0.000021 0.000954 0.580010 Mulliken charges: 1 1 C -0.263238 2 C 0.264036 3 C 0.936930 4 C 0.209761 5 C -0.244482 6 C -0.057601 7 C -0.368971 8 C -0.673066 9 H 0.107904 10 H 0.104715 11 H 0.107075 12 H 0.105539 13 H 0.122735 14 O -0.566800 15 H 0.448251 16 C -0.021112 17 O -0.622780 18 C 0.885292 19 C -0.698841 20 C -0.397473 21 C -0.058641 22 C -0.230241 23 C 0.270789 24 H 0.124222 25 H 0.104470 26 H 0.106453 27 H 0.103542 28 H 0.105294 29 H 0.096239 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.166999 2 C 0.264036 3 C 0.936930 4 C 0.332496 5 C -0.138943 6 C 0.049474 7 C -0.264256 8 C -0.565163 14 O -0.118549 16 C -0.021112 17 O -0.622780 18 C 0.885292 19 C -0.593547 20 C -0.293931 21 C 0.047811 22 C -0.125771 23 C 0.395012 Electronic spatial extent (au): = 5806.0661 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6191 Y= 4.2664 Z= 0.5155 Tot= 4.3418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.1825 YY= -95.5399 ZZ= -105.5363 XY= -1.1870 XZ= 0.1084 YZ= -2.9351 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.5704 YY= -3.7870 ZZ= -13.7834 XY= -1.1870 XZ= 0.1084 YZ= -2.9351 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0032 YYY= 18.9810 ZZZ= -3.0752 XYY= 4.2401 XXY= 19.7921 XXZ= 18.0084 XZZ= 0.5538 YZZ= -9.1545 YYZ= 0.0569 XYZ= -0.8351 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5779.5444 YYYY= -1029.2712 ZZZZ= -144.7977 XXXY= 1.2655 XXXZ= 8.7687 YYYX= -9.4462 YYYZ= -15.1237 ZZZX= 0.1014 ZZZY= 3.5484 XXYY= -1191.6322 XXZZ= -1297.4454 YYZZ= -216.2404 XXYZ= -26.9115 YYXZ= -1.5218 ZZXY= -0.1350 N-N= 1.046827772606D+03 E-N=-3.792516152114D+03 KE= 7.265370100192D+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 -0.001071084 0.000238347 -0.000637813 2 6 0.002963349 0.000045919 -0.000326167 3 6 -0.000476246 -0.000018270 -0.000175484 4 6 -0.000440002 -0.000016139 0.000065652 5 6 -0.000420157 0.000260785 0.000848847 6 6 0.000401256 -0.000009243 0.000212275 7 6 0.000414101 -0.000174783 -0.000325705 8 6 -0.000021503 -0.000270001 -0.001125520 9 1 0.000210672 0.000053118 0.000013948 10 1 -0.000136854 0.000018104 -0.000027966 11 1 -0.000097448 0.000018505 -0.000030274 12 1 -0.000010711 -0.000005919 -0.000069875 13 1 0.000273118 0.000226699 0.000467837 14 8 -0.002709670 -0.000164822 0.000677411 15 1 0.000677305 0.000051186 0.000150102 16 6 0.004425317 -0.000114920 -0.002358508 17 8 -0.003844230 -0.000103178 0.002306822 18 6 -0.000141639 0.000008228 0.000763634 19 6 0.000982235 -0.000248536 0.000578816 20 6 0.000479279 -0.000125880 -0.000108484 21 6 0.000016194 0.000001447 -0.000512969 22 6 -0.001011835 0.000236517 -0.000136131 23 6 -0.000135910 -0.000049966 0.000259123 24 1 -0.000251289 0.000232754 -0.000608287 25 1 0.000055297 -0.000003708 0.000023648 26 1 -0.000043662 0.000015725 0.000106058 27 1 -0.000057825 0.000017414 0.000142913 28 1 0.000020146 0.000066758 -0.000152429 29 1 -0.000048205 -0.000186139 -0.000021475 ------------------------------------------------------------------- Cartesian Forces: Max 0.004425317 RMS 0.000910045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004475734 RMS 0.000539910 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00849 0.01085 0.01242 0.01616 0.01715 Eigenvalues --- 0.01779 0.01944 0.02008 0.02103 0.02115 Eigenvalues --- 0.02158 0.02162 0.02172 0.02178 0.02196 Eigenvalues --- 0.02198 0.02202 0.02204 0.02211 0.02213 Eigenvalues --- 0.02218 0.02226 0.02228 0.02229 0.02398 Eigenvalues --- 0.02706 0.15988 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22003 0.23473 0.23473 Eigenvalues --- 0.24998 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.33047 0.35044 0.35559 0.35577 Eigenvalues --- 0.35577 0.35586 0.35591 0.35597 0.35746 Eigenvalues --- 0.35765 0.35768 0.35845 0.36475 0.40173 Eigenvalues --- 0.42104 0.42196 0.42548 0.42563 0.44869 Eigenvalues --- 0.46027 0.46136 0.46391 0.46439 0.47135 Eigenvalues --- 0.47189 0.47647 0.47710 0.49725 0.61107 Eigenvalues --- 0.81441 RFO step: Lambda=-1.05170679D-04 EMin= 8.49301525D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01645551 RMS(Int)= 0.00004376 Iteration 2 RMS(Cart)= 0.00011452 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60144 0.00036 0.00000 0.00072 0.00072 2.60216 R2 2.71319 -0.00058 0.00000 -0.00145 -0.00145 2.71174 R3 2.03345 -0.00004 0.00000 -0.00010 -0.00010 2.03335 R4 2.78903 -0.00034 0.00000 -0.00096 -0.00096 2.78807 R5 2.50075 0.00217 0.00000 0.00355 0.00355 2.50430 R6 2.64612 0.00092 0.00000 0.00205 0.00205 2.64817 R7 2.64621 0.00064 0.00000 0.00144 0.00144 2.64765 R8 2.62362 0.00021 0.00000 0.00044 0.00044 2.62406 R9 2.04325 -0.00001 0.00000 -0.00004 -0.00004 2.04321 R10 2.62877 0.00061 0.00000 0.00127 0.00127 2.63004 R11 2.04726 -0.00007 0.00000 -0.00019 -0.00019 2.04707 R12 2.63122 0.00066 0.00000 0.00139 0.00139 2.63261 R13 2.04748 -0.00010 0.00000 -0.00027 -0.00027 2.04721 R14 2.62152 0.00027 0.00000 0.00056 0.00056 2.62207 R15 2.04717 -0.00012 0.00000 -0.00033 -0.00033 2.04684 R16 2.04481 -0.00001 0.00000 -0.00002 -0.00002 2.04478 R17 1.92128 -0.00059 0.00000 -0.00132 -0.00132 1.91996 R18 2.37148 0.00448 0.00000 0.00549 0.00549 2.37697 R19 2.82268 -0.00035 0.00000 -0.00107 -0.00107 2.82161 R20 2.64348 0.00061 0.00000 0.00134 0.00134 2.64482 R21 2.64452 0.00100 0.00000 0.00222 0.00222 2.64674 R22 2.62557 0.00025 0.00000 0.00052 0.00052 2.62609 R23 2.04451 -0.00006 0.00000 -0.00018 -0.00018 2.04433 R24 2.62886 0.00067 0.00000 0.00139 0.00139 2.63025 R25 2.04733 -0.00013 0.00000 -0.00036 -0.00036 2.04698 R26 2.63170 0.00056 0.00000 0.00117 0.00117 2.63287 R27 2.04777 -0.00010 0.00000 -0.00029 -0.00029 2.04747 R28 2.62141 0.00026 0.00000 0.00056 0.00056 2.62196 R29 2.04749 -0.00006 0.00000 -0.00017 -0.00017 2.04732 R30 2.04445 -0.00009 0.00000 -0.00025 -0.00025 2.04420 A1 2.10279 0.00094 0.00000 0.00433 0.00432 2.10712 A2 2.08068 -0.00043 0.00000 -0.00177 -0.00178 2.07890 A3 2.09854 -0.00051 0.00000 -0.00227 -0.00228 2.09626 A4 2.17199 -0.00034 0.00000 -0.00134 -0.00135 2.17064 A5 2.10818 -0.00059 0.00000 -0.00233 -0.00233 2.10584 A6 2.00289 0.00093 0.00000 0.00374 0.00374 2.00663 A7 2.08230 0.00063 0.00000 0.00248 0.00248 2.08478 A8 2.12774 -0.00086 0.00000 -0.00350 -0.00350 2.12424 A9 2.07314 0.00023 0.00000 0.00103 0.00103 2.07417 A10 2.10333 -0.00006 0.00000 -0.00019 -0.00019 2.10314 A11 2.07770 0.00061 0.00000 0.00370 0.00370 2.08141 A12 2.10214 -0.00055 0.00000 -0.00353 -0.00353 2.09861 A13 2.09826 -0.00017 0.00000 -0.00078 -0.00078 2.09748 A14 2.08913 0.00007 0.00000 0.00027 0.00027 2.08940 A15 2.09579 0.00010 0.00000 0.00051 0.00051 2.09630 A16 2.08959 0.00021 0.00000 0.00086 0.00086 2.09046 A17 2.09766 -0.00014 0.00000 -0.00067 -0.00067 2.09699 A18 2.09592 -0.00007 0.00000 -0.00019 -0.00019 2.09573 A19 2.09759 0.00007 0.00000 0.00027 0.00027 2.09786 A20 2.09606 0.00005 0.00000 0.00038 0.00038 2.09643 A21 2.08952 -0.00012 0.00000 -0.00065 -0.00065 2.08887 A22 2.10438 -0.00027 0.00000 -0.00118 -0.00118 2.10320 A23 2.09802 0.00034 0.00000 0.00189 0.00189 2.09991 A24 2.08056 -0.00007 0.00000 -0.00069 -0.00069 2.07986 A25 1.83802 -0.00069 0.00000 -0.00433 -0.00433 1.83369 A26 2.10833 0.00035 0.00000 0.00144 0.00143 2.10976 A27 2.10853 -0.00112 0.00000 -0.00445 -0.00446 2.10407 A28 2.06624 0.00077 0.00000 0.00311 0.00310 2.06934 A29 2.14697 -0.00113 0.00000 -0.00457 -0.00457 2.14239 A30 2.06222 0.00106 0.00000 0.00422 0.00422 2.06644 A31 2.07394 0.00007 0.00000 0.00038 0.00038 2.07431 A32 2.10398 -0.00019 0.00000 -0.00086 -0.00086 2.10312 A33 2.10307 0.00024 0.00000 0.00132 0.00132 2.10439 A34 2.07596 -0.00004 0.00000 -0.00044 -0.00044 2.07552 A35 2.09618 0.00012 0.00000 0.00046 0.00046 2.09664 A36 2.09078 -0.00015 0.00000 -0.00080 -0.00080 2.08998 A37 2.09623 0.00003 0.00000 0.00033 0.00034 2.09656 A38 2.09111 0.00015 0.00000 0.00059 0.00059 2.09170 A39 2.09524 -0.00002 0.00000 0.00003 0.00003 2.09526 A40 2.09683 -0.00013 0.00000 -0.00061 -0.00061 2.09622 A41 2.09618 -0.00018 0.00000 -0.00083 -0.00083 2.09535 A42 2.09508 0.00009 0.00000 0.00039 0.00039 2.09547 A43 2.09192 0.00010 0.00000 0.00045 0.00045 2.09237 A44 2.10493 0.00004 0.00000 0.00027 0.00027 2.10521 A45 2.06641 0.00067 0.00000 0.00415 0.00415 2.07056 A46 2.11184 -0.00071 0.00000 -0.00442 -0.00443 2.10742 D1 -3.12713 -0.00012 0.00000 -0.00572 -0.00571 -3.13284 D2 -0.00348 -0.00002 0.00000 -0.00114 -0.00115 -0.00463 D3 -0.03750 0.00001 0.00000 0.00046 0.00046 -0.03704 D4 3.08615 0.00010 0.00000 0.00503 0.00503 3.09118 D5 0.01404 -0.00004 0.00000 -0.00429 -0.00429 0.00975 D6 3.14143 0.00006 0.00000 0.00392 0.00391 -3.13784 D7 -3.07506 -0.00017 0.00000 -0.01055 -0.01055 -3.08560 D8 0.05234 -0.00007 0.00000 -0.00234 -0.00234 0.05000 D9 2.86467 -0.00002 0.00000 -0.00258 -0.00257 2.86210 D10 -0.27988 0.00002 0.00000 -0.00040 -0.00039 -0.28027 D11 -0.25995 -0.00010 0.00000 -0.00685 -0.00685 -0.26680 D12 2.87869 -0.00006 0.00000 -0.00467 -0.00467 2.87402 D13 -0.01093 -0.00010 0.00000 -0.00440 -0.00441 -0.01534 D14 3.11437 -0.00003 0.00000 -0.00029 -0.00029 3.11407 D15 -3.13160 0.00001 0.00000 0.00049 0.00049 -3.13111 D16 0.00517 -0.00006 0.00000 -0.00250 -0.00250 0.00266 D17 0.01285 -0.00003 0.00000 -0.00162 -0.00162 0.01124 D18 -3.13356 -0.00010 0.00000 -0.00461 -0.00461 -3.13817 D19 3.13570 0.00000 0.00000 -0.00010 -0.00010 3.13560 D20 -0.02888 0.00002 0.00000 0.00070 0.00070 -0.02818 D21 -0.00884 0.00004 0.00000 0.00207 0.00207 -0.00677 D22 3.10977 0.00006 0.00000 0.00288 0.00288 3.11264 D23 -0.00762 0.00000 0.00000 0.00017 0.00017 -0.00745 D24 3.13504 -0.00002 0.00000 -0.00077 -0.00076 3.13427 D25 3.13886 0.00007 0.00000 0.00318 0.00318 -3.14115 D26 -0.00167 0.00005 0.00000 0.00225 0.00224 0.00058 D27 -0.00183 0.00002 0.00000 0.00087 0.00087 -0.00096 D28 -3.13793 -0.00001 0.00000 -0.00046 -0.00046 -3.13839 D29 3.13869 0.00004 0.00000 0.00181 0.00181 3.14050 D30 0.00259 0.00001 0.00000 0.00048 0.00048 0.00307 D31 0.00584 -0.00001 0.00000 -0.00042 -0.00042 0.00542 D32 -3.12856 -0.00003 0.00000 -0.00134 -0.00134 -3.12990 D33 -3.14124 0.00002 0.00000 0.00091 0.00091 -3.14033 D34 0.00755 0.00000 0.00000 -0.00001 -0.00001 0.00754 D35 -0.00043 -0.00002 0.00000 -0.00106 -0.00106 -0.00149 D36 -3.11926 -0.00004 0.00000 -0.00190 -0.00189 -3.12116 D37 3.13400 -0.00000 0.00000 -0.00015 -0.00015 3.13385 D38 0.01516 -0.00002 0.00000 -0.00098 -0.00098 0.01419 D39 0.23225 -0.00001 0.00000 0.00165 0.00165 0.23390 D40 -2.92165 0.00004 0.00000 0.00442 0.00441 -2.91723 D41 -2.92321 0.00009 0.00000 0.00965 0.00966 -2.91355 D42 0.20608 0.00013 0.00000 0.01242 0.01242 0.21850 D43 3.13186 0.00001 0.00000 0.00061 0.00061 3.13247 D44 0.01057 -0.00000 0.00000 -0.00010 -0.00010 0.01046 D45 0.00264 -0.00004 0.00000 -0.00220 -0.00219 0.00045 D46 -3.11864 -0.00006 0.00000 -0.00291 -0.00291 -3.12155 D47 -3.13955 -0.00000 0.00000 -0.00065 -0.00066 -3.14021 D48 0.00234 0.00007 0.00000 0.00248 0.00248 0.00483 D49 -0.00974 0.00004 0.00000 0.00196 0.00196 -0.00778 D50 3.13216 0.00010 0.00000 0.00509 0.00510 3.13726 D51 0.00552 0.00002 0.00000 0.00089 0.00089 0.00641 D52 -3.13322 0.00000 0.00000 0.00028 0.00028 -3.13295 D53 3.12712 0.00004 0.00000 0.00161 0.00161 3.12873 D54 -0.01162 0.00002 0.00000 0.00100 0.00100 -0.01062 D55 -0.00668 0.00001 0.00000 0.00068 0.00068 -0.00600 D56 3.13788 -0.00001 0.00000 -0.00060 -0.00060 3.13728 D57 3.13205 0.00003 0.00000 0.00129 0.00129 3.13334 D58 -0.00657 0.00000 0.00000 0.00001 0.00001 -0.00656 D59 -0.00037 -0.00002 0.00000 -0.00092 -0.00092 -0.00129 D60 -3.14014 -0.00004 0.00000 -0.00199 -0.00199 3.14106 D61 3.13825 0.00001 0.00000 0.00036 0.00036 3.13862 D62 -0.00152 -0.00001 0.00000 -0.00071 -0.00070 -0.00223 D63 0.00866 -0.00001 0.00000 -0.00042 -0.00043 0.00823 D64 -3.13324 -0.00008 0.00000 -0.00364 -0.00363 -3.13688 D65 -3.13475 0.00001 0.00000 0.00064 0.00064 -3.13411 D66 0.00653 -0.00005 0.00000 -0.00257 -0.00257 0.00397 Item Value Threshold Converged? Maximum Force 0.004476 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.054003 0.001800 NO RMS Displacement 0.016511 0.001200 NO Predicted change in Energy=-5.264277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015720 0.006700 0.006636 2 6 0 -0.010629 0.002836 1.383624 3 6 0 1.210256 0.001070 2.211992 4 6 0 1.121675 0.333858 3.570370 5 6 0 2.258652 0.351240 4.367342 6 6 0 3.498758 0.028637 3.824153 7 6 0 3.596202 -0.313326 2.477180 8 6 0 2.462911 -0.326559 1.676713 9 1 0 2.554714 -0.613176 0.637358 10 1 0 4.556840 -0.575884 2.051233 11 1 0 4.385049 0.039460 4.447037 12 1 0 2.176483 0.616958 5.414290 13 1 0 0.157812 0.584697 3.991181 14 8 0 -1.148039 0.015656 2.063577 15 1 0 -1.877717 0.042081 1.357088 16 6 0 -1.251892 0.018971 -0.722014 17 8 0 -2.356075 0.036980 -0.119838 18 6 0 -1.252902 0.018294 -2.215147 19 6 0 -0.111208 -0.266527 -2.972932 20 6 0 -0.167717 -0.264579 -4.361446 21 6 0 -1.362817 0.029210 -5.011617 22 6 0 -2.505291 0.314602 -4.266994 23 6 0 -2.451666 0.304337 -2.880585 24 1 0 -3.332907 0.519988 -2.291449 25 1 0 -3.437245 0.544237 -4.769461 26 1 0 -1.404449 0.034290 -6.094282 27 1 0 0.721375 -0.494620 -4.935858 28 1 0 0.824739 -0.509377 -2.487804 29 1 0 0.921745 0.043418 -0.520234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377003 0.000000 3 C 2.523221 1.475384 0.000000 4 C 3.755116 2.484662 1.401351 0.000000 5 C 4.930237 3.764784 2.422249 1.388591 0.000000 6 C 5.188976 4.274651 2.799475 2.409998 1.391758 7 C 4.387708 3.782202 2.421137 2.781581 2.409025 8 C 3.007296 2.512529 1.401074 2.412675 2.782197 9 H 2.718306 2.741782 2.159708 3.398976 3.864005 10 H 5.042626 4.652138 3.399756 3.864682 3.391989 11 H 6.251800 5.357968 3.882810 3.391877 2.150609 12 H 5.866933 4.626756 3.401122 2.143084 1.083263 13 H 4.029987 2.676992 2.147970 1.081218 2.146981 14 O 2.348028 1.325217 2.363005 2.742859 4.126196 15 H 2.300436 1.867689 3.204391 3.738997 5.125111 16 C 1.434992 2.444321 3.830259 4.915031 6.191597 17 O 2.343966 2.786159 4.261155 5.079421 6.444320 18 C 2.543044 3.807182 5.066261 6.261821 7.468001 19 C 2.993592 4.366034 5.357360 6.685451 7.738055 20 C 4.379136 5.753436 6.721567 8.058186 9.080653 21 C 5.195963 6.536682 7.668247 8.939575 10.059007 22 C 4.955470 6.184660 7.475350 8.635944 9.861454 23 C 3.789257 4.922707 6.279808 7.374582 8.644174 24 H 4.067972 4.981079 6.417990 7.364704 8.696753 25 H 5.899736 7.063659 8.404462 9.506881 10.768550 26 H 6.257038 7.606760 8.708155 9.993824 11.088929 27 H 5.022238 6.381155 7.181676 8.555847 9.467219 28 H 2.682338 3.993515 4.743128 6.123781 7.056189 29 H 1.076002 2.120294 2.747743 4.105773 5.076464 6 7 8 9 10 6 C 0.000000 7 C 1.393115 0.000000 8 C 2.410527 1.387541 0.000000 9 H 3.385086 2.135311 1.082052 0.000000 10 H 2.151332 1.083141 2.141721 2.451314 0.000000 11 H 1.083335 2.151064 3.391648 4.276648 2.479524 12 H 2.150132 3.392292 3.865456 4.947259 4.289420 13 H 3.391020 3.862792 3.391258 4.292804 4.945886 14 O 4.969156 4.773585 3.647702 4.017450 5.735478 15 H 5.915495 5.598635 4.367964 4.538041 6.501326 16 C 6.575439 5.818013 4.435431 4.091180 6.464218 17 O 7.059335 6.503601 5.155811 5.011178 7.271695 18 C 7.684499 6.755865 5.391917 4.799321 7.232437 19 C 7.701905 6.591722 5.314969 4.501277 6.865028 20 C 8.974021 7.806169 6.586609 5.702736 7.971248 21 C 10.084926 8.988397 7.713399 6.904391 9.235384 22 C 10.079536 9.116271 7.773145 7.107538 9.517702 23 C 8.968672 8.103324 6.732018 6.187212 8.614916 24 H 9.182247 8.452620 7.074918 6.672785 9.072372 25 H 11.055505 10.135019 8.781987 8.153335 10.567968 26 H 11.064213 9.929618 8.687638 7.836399 10.112304 27 H 9.204643 7.953026 6.840123 5.868213 7.970999 28 H 6.876092 5.689509 4.478866 3.573545 5.876722 29 H 5.051229 4.032925 2.708995 2.106591 4.495542 11 12 13 14 15 11 H 0.000000 12 H 2.479283 0.000000 13 H 4.286562 2.470083 0.000000 14 O 6.024658 4.758286 2.396813 0.000000 15 H 6.983555 5.764366 3.372871 1.016000 0.000000 16 C 7.648177 7.054472 4.951921 2.787528 2.171372 17 O 8.142427 7.176840 4.849753 2.495417 1.552470 18 C 8.727637 8.386143 6.389792 4.280009 3.626544 19 C 8.681353 8.738396 7.021098 5.149860 4.686668 20 C 9.920156 10.091452 8.402001 6.505420 5.976602 21 C 11.068161 11.025952 9.147199 7.078466 6.389498 22 C 11.112463 10.758146 8.681160 6.481330 5.665546 23 C 10.025212 9.503813 7.355892 5.121281 4.284398 24 H 10.256947 9.473184 7.187542 4.898393 3.956993 25 H 12.099047 11.628759 9.469685 7.225668 6.341837 26 H 12.026542 12.066889 10.220576 8.161908 7.466388 27 H 10.086945 10.510876 9.009692 7.262725 6.829677 28 H 7.814669 8.095613 6.604471 4.988244 4.731868 29 H 6.055434 6.092775 4.607542 3.310718 3.370657 16 17 18 19 20 16 C 0.000000 17 O 1.257840 0.000000 18 C 1.493133 2.368050 0.000000 19 C 2.539547 3.643033 1.399581 0.000000 20 C 3.808058 4.782373 2.421621 1.389666 0.000000 21 C 4.291049 4.991605 2.798650 2.410440 1.391868 22 C 3.771643 4.159116 2.422056 2.782794 2.410109 23 C 2.486025 2.775309 1.400594 2.410842 2.780835 24 H 2.654198 2.429690 2.141014 3.385612 3.862495 25 H 4.629633 4.800545 3.401837 3.866184 3.392709 26 H 5.374455 6.049758 3.882127 3.392018 2.149779 27 H 4.681243 5.739978 3.400459 2.144365 1.083214 28 H 2.776610 4.002918 2.160873 1.081814 2.134345 29 H 2.183119 3.302191 2.757254 2.679325 4.004585 21 22 23 24 25 21 C 0.000000 22 C 1.393255 0.000000 23 C 2.408856 1.387484 0.000000 24 H 3.394323 2.151723 1.081745 0.000000 25 H 2.151080 1.083395 2.144008 2.480326 0.000000 26 H 1.083477 2.151605 3.390787 4.291432 2.479406 27 H 2.150347 3.393169 3.864023 4.945658 4.289643 28 H 3.383061 3.864396 3.398712 4.287677 4.947785 29 H 5.039041 5.084911 4.125438 4.633183 6.107990 26 27 28 29 26 H 0.000000 27 H 2.478068 0.000000 28 H 4.274521 2.450279 0.000000 29 H 6.039972 4.452793 2.046051 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.002158 -0.097780 -0.022508 2 6 0 1.210080 -0.754042 -0.102393 3 6 0 2.525365 -0.090078 -0.025374 4 6 0 3.671468 -0.858030 0.220562 5 6 0 4.918698 -0.254172 0.309765 6 6 0 5.042810 1.122375 0.146360 7 6 0 3.910982 1.893625 -0.108416 8 6 0 2.662471 1.294168 -0.192928 9 1 0 1.797174 1.906373 -0.410416 10 1 0 4.002608 2.963912 -0.247280 11 1 0 6.016476 1.592625 0.213096 12 1 0 5.795315 -0.859215 0.507059 13 1 0 3.573796 -1.927290 0.347742 14 8 0 1.255564 -2.070911 -0.243769 15 1 0 0.284377 -2.369190 -0.252848 16 6 0 -1.233228 -0.824136 -0.096201 17 8 0 -1.239777 -2.075378 -0.224701 18 6 0 -2.540851 -0.108033 -0.013951 19 6 0 -2.652198 1.281589 -0.137962 20 6 0 -3.895062 1.898904 -0.064595 21 6 0 -5.042103 1.137812 0.141151 22 6 0 -4.942656 -0.246236 0.266381 23 6 0 -3.703024 -0.864079 0.184577 24 1 0 -3.613378 -1.938228 0.275897 25 1 0 -5.833156 -0.841990 0.427103 26 1 0 -6.010028 1.620847 0.202142 27 1 0 -3.968012 2.974485 -0.170223 28 1 0 -1.774938 1.890678 -0.310436 29 1 0 -0.005993 0.965984 0.139113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3227096 0.2015217 0.1757917 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.6472001956 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.17D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.19D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123060/Gau-1405338.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000945 -0.000009 0.000094 Ang= 0.11 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= 16258752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1114 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2020 259. Error on total polarization charges = 0.01666 SCF Done: E(RB3LYP) = -729.501484372 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.000595952 0.000422311 0.000023226 2 6 0.001475213 -0.000357727 -0.000362478 3 6 -0.000445907 0.000230351 0.000058580 4 6 -0.000086113 -0.000102023 -0.000377359 5 6 0.000010917 0.000009476 0.000042008 6 6 0.000042480 -0.000004761 -0.000059098 7 6 -0.000000840 0.000035225 0.000095698 8 6 0.000002296 -0.000085691 -0.000099537 9 1 0.000050701 0.000003761 0.000113192 10 1 -0.000000573 -0.000000065 0.000018285 11 1 0.000004291 -0.000017405 -0.000001181 12 1 0.000006634 -0.000016555 -0.000034333 13 1 -0.000019995 0.000020517 0.000070594 14 8 -0.001032809 0.000341535 -0.000187752 15 1 -0.000176568 -0.000370462 0.000389448 16 6 0.001460570 -0.001016915 -0.000922010 17 8 -0.000441127 0.000550292 0.000850422 18 6 -0.000392725 0.000425029 0.000395816 19 6 0.000116218 -0.000088672 -0.000067253 20 6 -0.000089666 0.000010513 -0.000038130 21 6 0.000086983 -0.000001427 -0.000028277 22 6 -0.000048585 0.000017472 -0.000017881 23 6 0.000359250 -0.000103640 0.000288463 24 1 -0.000089573 0.000029822 -0.000081781 25 1 0.000030361 -0.000010712 0.000024636 26 1 0.000005433 -0.000014788 -0.000000592 27 1 -0.000011292 -0.000001831 -0.000010167 28 1 -0.000099720 -0.000025729 -0.000185456 29 1 -0.000119901 0.000122097 0.000102919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475213 RMS 0.000356940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001226804 RMS 0.000277493 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.12D-05 DEPred=-5.26D-05 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 5.0454D-01 9.6472D-02 Trust test= 7.83D-01 RLast= 3.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00802 0.01074 0.01338 0.01653 0.01731 Eigenvalues --- 0.01789 0.01951 0.02049 0.02095 0.02111 Eigenvalues --- 0.02151 0.02161 0.02171 0.02175 0.02196 Eigenvalues --- 0.02198 0.02202 0.02204 0.02211 0.02213 Eigenvalues --- 0.02218 0.02226 0.02228 0.02229 0.02439 Eigenvalues --- 0.02838 0.14457 0.15990 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16501 0.21631 0.22000 Eigenvalues --- 0.22000 0.22000 0.22590 0.22958 0.23500 Eigenvalues --- 0.23622 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.32710 0.33912 0.35256 0.35563 0.35570 Eigenvalues --- 0.35580 0.35587 0.35593 0.35618 0.35752 Eigenvalues --- 0.35758 0.35836 0.36070 0.36574 0.39263 Eigenvalues --- 0.42146 0.42215 0.42558 0.42676 0.44701 Eigenvalues --- 0.45877 0.46070 0.46415 0.47116 0.47186 Eigenvalues --- 0.47594 0.47691 0.48257 0.50994 0.56980 Eigenvalues --- 0.76263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.68135895D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03173 -0.03173 Iteration 1 RMS(Cart)= 0.01913931 RMS(Int)= 0.00010064 Iteration 2 RMS(Cart)= 0.00017955 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60216 -0.00033 0.00002 -0.00014 -0.00012 2.60204 R2 2.71174 -0.00087 -0.00005 -0.00261 -0.00265 2.70909 R3 2.03335 -0.00015 -0.00000 -0.00040 -0.00040 2.03295 R4 2.78807 -0.00046 -0.00003 -0.00162 -0.00165 2.78642 R5 2.50430 0.00114 0.00011 0.00354 0.00365 2.50795 R6 2.64817 -0.00026 0.00006 0.00067 0.00074 2.64891 R7 2.64765 0.00009 0.00005 0.00097 0.00102 2.64866 R8 2.62406 0.00004 0.00001 0.00032 0.00033 2.62439 R9 2.04321 0.00005 -0.00000 0.00009 0.00009 2.04330 R10 2.63004 -0.00001 0.00004 0.00070 0.00074 2.63078 R11 2.04707 -0.00004 -0.00001 -0.00019 -0.00020 2.04687 R12 2.63261 -0.00011 0.00004 0.00061 0.00065 2.63326 R13 2.04721 0.00000 -0.00001 -0.00015 -0.00016 2.04705 R14 2.62207 0.00004 0.00002 0.00039 0.00041 2.62248 R15 2.04684 -0.00001 -0.00001 -0.00020 -0.00021 2.04663 R16 2.04478 -0.00011 -0.00000 -0.00026 -0.00026 2.04452 R17 1.91996 -0.00015 -0.00004 -0.00103 -0.00107 1.91889 R18 2.37697 0.00080 0.00017 0.00392 0.00409 2.38107 R19 2.82161 -0.00028 -0.00003 -0.00130 -0.00133 2.82028 R20 2.64482 0.00024 0.00004 0.00119 0.00123 2.64606 R21 2.64674 -0.00026 0.00007 0.00078 0.00086 2.64759 R22 2.62609 0.00003 0.00002 0.00036 0.00038 2.62647 R23 2.04433 -0.00016 -0.00001 -0.00048 -0.00048 2.04385 R24 2.63025 -0.00014 0.00004 0.00054 0.00059 2.63084 R25 2.04698 -0.00000 -0.00001 -0.00021 -0.00022 2.04676 R26 2.63287 -0.00003 0.00004 0.00061 0.00065 2.63352 R27 2.04747 0.00000 -0.00001 -0.00016 -0.00017 2.04730 R28 2.62196 0.00004 0.00002 0.00037 0.00039 2.62236 R29 2.04732 -0.00004 -0.00001 -0.00019 -0.00019 2.04713 R30 2.04420 0.00003 -0.00001 -0.00006 -0.00007 2.04413 A1 2.10712 -0.00108 0.00014 -0.00165 -0.00151 2.10561 A2 2.07890 0.00052 -0.00006 0.00083 0.00077 2.07968 A3 2.09626 0.00056 -0.00007 0.00077 0.00069 2.09695 A4 2.17064 0.00065 -0.00004 0.00136 0.00132 2.17196 A5 2.10584 -0.00050 -0.00007 -0.00298 -0.00305 2.10279 A6 2.00663 -0.00015 0.00012 0.00162 0.00174 2.00837 A7 2.08478 -0.00024 0.00008 0.00060 0.00068 2.08546 A8 2.12424 0.00025 -0.00011 -0.00117 -0.00128 2.12296 A9 2.07417 -0.00000 0.00003 0.00057 0.00060 2.07476 A10 2.10314 0.00003 -0.00001 -0.00004 -0.00005 2.10310 A11 2.08141 0.00005 0.00012 0.00236 0.00248 2.08389 A12 2.09861 -0.00007 -0.00011 -0.00233 -0.00244 2.09616 A13 2.09748 0.00002 -0.00002 -0.00038 -0.00040 2.09708 A14 2.08940 -0.00001 0.00001 0.00014 0.00015 2.08955 A15 2.09630 -0.00002 0.00002 0.00024 0.00025 2.09656 A16 2.09046 -0.00004 0.00003 0.00036 0.00038 2.09084 A17 2.09699 0.00003 -0.00002 -0.00027 -0.00030 2.09670 A18 2.09573 0.00001 -0.00001 -0.00008 -0.00009 2.09564 A19 2.09786 0.00002 0.00001 0.00024 0.00025 2.09811 A20 2.09643 -0.00002 0.00001 0.00008 0.00009 2.09653 A21 2.08887 0.00001 -0.00002 -0.00032 -0.00035 2.08853 A22 2.10320 -0.00002 -0.00004 -0.00074 -0.00078 2.10242 A23 2.09991 0.00008 0.00006 0.00144 0.00150 2.10141 A24 2.07986 -0.00005 -0.00002 -0.00069 -0.00071 2.07915 A25 1.83369 0.00077 -0.00014 0.00151 0.00137 1.83506 A26 2.10976 -0.00123 0.00005 -0.00328 -0.00333 2.10643 A27 2.10407 0.00118 -0.00014 0.00131 0.00108 2.10514 A28 2.06934 0.00004 0.00010 0.00184 0.00185 2.07119 A29 2.14239 0.00044 -0.00015 -0.00114 -0.00129 2.14110 A30 2.06644 -0.00030 0.00013 0.00139 0.00152 2.06796 A31 2.07431 -0.00014 0.00001 -0.00025 -0.00024 2.07407 A32 2.10312 0.00003 -0.00003 -0.00034 -0.00037 2.10275 A33 2.10439 0.00011 0.00004 0.00132 0.00136 2.10575 A34 2.07552 -0.00014 -0.00001 -0.00099 -0.00101 2.07451 A35 2.09664 0.00003 0.00001 0.00040 0.00042 2.09706 A36 2.08998 -0.00000 -0.00003 -0.00045 -0.00047 2.08951 A37 2.09656 -0.00003 0.00001 0.00005 0.00006 2.09662 A38 2.09170 -0.00007 0.00002 0.00006 0.00007 2.09177 A39 2.09526 0.00002 0.00000 0.00010 0.00010 2.09537 A40 2.09622 0.00004 -0.00002 -0.00016 -0.00018 2.09604 A41 2.09535 0.00005 -0.00003 -0.00035 -0.00037 2.09498 A42 2.09547 -0.00002 0.00001 0.00019 0.00020 2.09567 A43 2.09237 -0.00003 0.00001 0.00016 0.00017 2.09254 A44 2.10521 0.00010 0.00001 0.00048 0.00049 2.10570 A45 2.07056 0.00007 0.00013 0.00281 0.00294 2.07350 A46 2.10742 -0.00017 -0.00014 -0.00330 -0.00344 2.10398 D1 -3.13284 0.00027 -0.00018 0.00651 0.00633 -3.12652 D2 -0.00463 0.00022 -0.00004 0.00696 0.00692 0.00229 D3 -0.03704 0.00015 0.00001 0.00526 0.00528 -0.03176 D4 3.09118 0.00010 0.00016 0.00571 0.00587 3.09705 D5 0.00975 0.00036 -0.00014 0.01983 0.01968 0.02943 D6 -3.13784 -0.00010 0.00012 -0.00594 -0.00580 3.13955 D7 -3.08560 0.00048 -0.00033 0.02109 0.02074 -3.06487 D8 0.05000 0.00002 -0.00007 -0.00469 -0.00474 0.04526 D9 2.86210 -0.00003 -0.00008 -0.00358 -0.00366 2.85843 D10 -0.28027 -0.00007 -0.00001 -0.00404 -0.00405 -0.28432 D11 -0.26680 0.00002 -0.00022 -0.00398 -0.00419 -0.27099 D12 2.87402 -0.00002 -0.00015 -0.00443 -0.00458 2.86944 D13 -0.01534 0.00036 -0.00014 0.00881 0.00867 -0.00667 D14 3.11407 0.00032 -0.00001 0.00922 0.00921 3.12328 D15 -3.13111 -0.00002 0.00002 -0.00073 -0.00071 -3.13182 D16 0.00266 -0.00002 -0.00008 -0.00238 -0.00246 0.00020 D17 0.01124 0.00001 -0.00005 -0.00029 -0.00034 0.01090 D18 -3.13817 0.00001 -0.00015 -0.00194 -0.00208 -3.14026 D19 3.13560 0.00002 -0.00000 0.00089 0.00088 3.13648 D20 -0.02818 0.00001 0.00002 0.00110 0.00112 -0.02706 D21 -0.00677 -0.00002 0.00007 0.00044 0.00050 -0.00627 D22 3.11264 -0.00002 0.00009 0.00065 0.00074 3.11338 D23 -0.00745 -0.00000 0.00001 -0.00008 -0.00008 -0.00753 D24 3.13427 0.00000 -0.00002 -0.00036 -0.00038 3.13389 D25 -3.14115 -0.00001 0.00010 0.00156 0.00166 -3.13949 D26 0.00058 0.00000 0.00007 0.00129 0.00136 0.00193 D27 -0.00096 -0.00000 0.00003 0.00032 0.00034 -0.00062 D28 -3.13839 0.00001 -0.00001 0.00011 0.00009 -3.13830 D29 3.14050 -0.00001 0.00006 0.00059 0.00065 3.14115 D30 0.00307 0.00000 0.00002 0.00038 0.00040 0.00347 D31 0.00542 0.00000 -0.00001 -0.00017 -0.00018 0.00524 D32 -3.12990 0.00001 -0.00004 -0.00027 -0.00031 -3.13021 D33 -3.14033 -0.00001 0.00003 0.00004 0.00007 -3.14026 D34 0.00754 -0.00000 -0.00000 -0.00006 -0.00006 0.00748 D35 -0.00149 0.00001 -0.00003 -0.00021 -0.00024 -0.00174 D36 -3.12116 0.00001 -0.00006 -0.00045 -0.00051 -3.12166 D37 3.13385 -0.00000 -0.00000 -0.00011 -0.00012 3.13374 D38 0.01419 0.00000 -0.00003 -0.00035 -0.00038 0.01381 D39 0.23390 0.00034 0.00005 0.02557 0.02564 0.25954 D40 -2.91723 0.00029 0.00014 0.02471 0.02487 -2.89237 D41 -2.91355 -0.00011 0.00031 0.00037 0.00066 -2.91290 D42 0.21850 -0.00016 0.00039 -0.00050 -0.00012 0.21838 D43 3.13247 -0.00004 0.00002 -0.00128 -0.00126 3.13121 D44 0.01046 -0.00001 -0.00000 -0.00059 -0.00059 0.00987 D45 0.00045 0.00002 -0.00007 -0.00042 -0.00048 -0.00003 D46 -3.12155 0.00005 -0.00009 0.00027 0.00018 -3.12137 D47 -3.14021 0.00003 -0.00002 0.00089 0.00087 -3.13934 D48 0.00483 0.00003 0.00008 0.00294 0.00303 0.00785 D49 -0.00778 -0.00002 0.00006 0.00006 0.00012 -0.00766 D50 3.13726 -0.00001 0.00016 0.00211 0.00227 3.13953 D51 0.00641 -0.00000 0.00003 0.00040 0.00043 0.00684 D52 -3.13295 0.00001 0.00001 0.00042 0.00043 -3.13251 D53 3.12873 -0.00003 0.00005 -0.00025 -0.00020 3.12853 D54 -0.01062 -0.00002 0.00003 -0.00023 -0.00020 -0.01082 D55 -0.00600 -0.00001 0.00002 -0.00003 -0.00001 -0.00601 D56 3.13728 0.00001 -0.00002 -0.00004 -0.00006 3.13722 D57 3.13334 -0.00002 0.00004 -0.00005 -0.00001 3.13334 D58 -0.00656 -0.00000 0.00000 -0.00006 -0.00006 -0.00662 D59 -0.00129 0.00000 -0.00003 -0.00033 -0.00036 -0.00165 D60 3.14106 0.00001 -0.00006 -0.00057 -0.00063 3.14042 D61 3.13862 -0.00001 0.00001 -0.00032 -0.00031 3.13831 D62 -0.00223 -0.00000 -0.00002 -0.00056 -0.00058 -0.00281 D63 0.00823 0.00001 -0.00001 0.00031 0.00030 0.00853 D64 -3.13688 0.00001 -0.00012 -0.00177 -0.00188 -3.13876 D65 -3.13411 0.00000 0.00002 0.00056 0.00058 -3.13353 D66 0.00397 -0.00000 -0.00008 -0.00152 -0.00160 0.00236 Item Value Threshold Converged? Maximum Force 0.001227 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.089624 0.001800 NO RMS Displacement 0.019159 0.001200 NO Predicted change in Energy=-3.349904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012267 -0.005837 0.004571 2 6 0 -0.007720 -0.011187 1.381494 3 6 0 1.210955 -0.001866 2.211509 4 6 0 1.118301 0.332775 3.569564 5 6 0 2.254291 0.359443 4.367993 6 6 0 3.497368 0.044237 3.826255 7 6 0 3.598886 -0.299168 2.479594 8 6 0 2.466732 -0.321569 1.677346 9 1 0 2.562906 -0.608758 0.638686 10 1 0 4.561725 -0.555582 2.055163 11 1 0 4.382779 0.062183 4.450080 12 1 0 2.169212 0.626714 5.414203 13 1 0 0.153521 0.579637 3.990748 14 8 0 -1.149224 -0.010995 2.058473 15 1 0 -1.877313 0.000085 1.350750 16 6 0 -1.248070 0.002856 -0.721990 17 8 0 -2.351213 0.037633 -0.114143 18 6 0 -1.252299 0.011277 -2.214391 19 6 0 -0.116429 -0.291151 -2.975306 20 6 0 -0.175028 -0.281461 -4.363901 21 6 0 -1.365358 0.037995 -5.011377 22 6 0 -2.501720 0.341523 -4.263940 23 6 0 -2.446434 0.323203 -2.877471 24 1 0 -3.324084 0.554862 -2.289124 25 1 0 -3.429553 0.591664 -4.764018 26 1 0 -1.408203 0.049027 -6.093859 27 1 0 0.708839 -0.525558 -4.940351 28 1 0 0.815693 -0.554241 -2.493952 29 1 0 0.924642 0.035731 -0.522492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376940 0.000000 3 C 2.523264 1.474511 0.000000 4 C 3.755265 2.484730 1.401742 0.000000 5 C 4.930533 3.764736 2.422708 1.388767 0.000000 6 C 5.188960 4.273824 2.799502 2.410208 1.392147 7 C 4.387733 3.781054 2.421255 2.782210 2.409928 8 C 3.007208 2.511331 1.401613 2.413902 2.783610 9 H 2.719767 2.741711 2.160987 3.400502 3.865279 10 H 5.042673 4.650810 3.399810 3.865199 3.392743 11 H 6.251688 5.357060 3.882753 3.391954 2.150712 12 H 5.867119 4.626954 3.401561 2.143247 1.083157 13 H 4.032353 2.680164 2.149884 1.081266 2.145702 14 O 2.347597 1.327151 2.365152 2.746496 4.129772 15 H 2.300137 1.869880 3.205980 3.742662 5.128649 16 C 1.433589 2.441989 3.827825 4.911822 6.188830 17 O 2.342360 2.780516 4.254322 5.068958 6.434576 18 C 2.542000 3.805242 5.065213 6.259172 7.466268 19 C 2.995317 4.367138 5.361780 6.689481 7.743876 20 C 4.380184 5.754182 6.725708 8.061629 9.086161 21 C 5.195433 6.535626 7.668707 8.938009 10.058716 22 C 4.953607 6.181857 7.472169 8.629508 9.855466 23 C 3.786767 4.919139 6.275339 7.366932 8.636833 24 H 4.067377 4.979168 6.413440 7.355836 8.687557 25 H 5.896974 7.059723 8.399082 9.497294 10.758886 26 H 6.256397 7.605648 8.708715 9.992271 11.088759 27 H 5.024178 6.383084 7.188566 8.562888 9.477179 28 H 2.688659 3.999000 4.754232 6.135520 7.070408 29 H 1.075789 2.120534 2.749210 4.107391 5.078346 6 7 8 9 10 6 C 0.000000 7 C 1.393459 0.000000 8 C 2.411189 1.387759 0.000000 9 H 3.385294 2.134957 1.081916 0.000000 10 H 2.151606 1.083028 2.141612 2.450410 0.000000 11 H 1.083252 2.151251 3.392131 4.276543 2.479775 12 H 2.150548 3.393104 3.866763 4.948429 4.290116 13 H 3.390431 3.863474 3.393368 4.295782 4.946461 14 O 4.971812 4.775451 3.649226 4.019083 5.736857 15 H 5.917539 5.599339 4.368164 4.537982 6.501245 16 C 6.573235 5.816729 4.434165 4.092561 6.463602 17 O 7.052140 6.499584 5.152772 5.013297 7.269561 18 C 7.684388 6.757504 5.393292 4.804194 7.235558 19 C 7.709295 6.599966 5.321730 4.510061 6.874639 20 C 8.981716 7.815124 6.593723 5.712205 7.982253 21 C 10.087114 8.992889 7.717074 6.911785 9.242220 22 C 10.076144 9.116092 7.773293 7.112610 9.519880 23 C 8.963623 8.101320 6.730624 6.190752 8.614954 24 H 9.175554 8.449707 7.073512 6.677031 9.071488 25 H 11.048742 10.132248 8.780168 8.157193 10.567778 26 H 11.066766 9.934600 8.691611 7.844078 10.119889 27 H 9.217046 7.966129 6.850235 5.879639 7.986417 28 H 6.891630 5.705032 4.492193 3.587360 5.892979 29 H 5.052780 4.034385 2.710165 2.108936 4.496924 11 12 13 14 15 11 H 0.000000 12 H 2.479537 0.000000 13 H 4.285484 2.468087 0.000000 14 O 6.027288 4.762312 2.404096 0.000000 15 H 6.985590 5.768768 3.380792 1.015435 0.000000 16 C 7.645933 7.051233 4.950458 2.782254 2.166151 17 O 8.135072 7.165464 4.839172 2.483426 1.540098 18 C 8.727650 8.383373 6.387731 4.274165 3.619530 19 C 8.689308 8.743597 7.025457 5.146269 4.679775 20 C 9.928644 10.096117 8.405332 6.501469 5.969446 21 C 11.070720 11.024178 9.145416 7.073323 6.382805 22 C 11.108938 10.750134 8.674495 6.475061 5.659611 23 C 10.019945 9.494639 7.348330 5.114488 4.278570 24 H 10.249651 9.461644 7.178519 4.894058 3.955958 25 H 12.091836 11.616522 9.459624 7.218690 6.336387 26 H 12.029560 12.065120 10.218602 8.156666 7.459535 27 H 10.100668 10.520324 9.016339 7.259526 6.822202 28 H 7.830943 8.109599 6.616305 4.988045 4.726658 29 H 6.056888 6.094470 4.610835 3.311267 3.370647 16 17 18 19 20 16 C 0.000000 17 O 1.260005 0.000000 18 C 1.492430 2.370516 0.000000 19 C 2.538598 3.645355 1.400234 0.000000 20 C 3.807331 4.785191 2.422108 1.389865 0.000000 21 C 4.291134 4.995480 2.799399 2.411172 1.392179 22 C 3.772498 4.163630 2.422967 2.783966 2.410726 23 C 2.486925 2.779676 1.401047 2.411623 2.781075 24 H 2.659032 2.438144 2.143213 3.387571 3.862731 25 H 4.630718 4.805321 3.402629 3.867253 3.393284 26 H 5.374453 6.053627 3.882784 3.392607 2.150046 27 H 4.680094 5.742247 3.400753 2.144159 1.083097 28 H 2.776567 4.005385 2.162072 1.081559 2.133693 29 H 2.182099 3.301209 2.757207 2.684581 4.008280 21 22 23 24 25 21 C 0.000000 22 C 1.393597 0.000000 23 C 2.409071 1.387691 0.000000 24 H 3.393291 2.149812 1.081706 0.000000 25 H 2.151427 1.083293 2.144214 2.477414 0.000000 26 H 1.083386 2.151730 3.390906 4.289811 2.479675 27 H 2.150565 3.393679 3.864145 4.945785 4.290171 28 H 3.383069 3.865292 3.399775 4.290667 4.948577 29 H 5.039265 5.082509 4.122223 4.630568 6.103984 26 27 28 29 26 H 0.000000 27 H 2.478426 0.000000 28 H 4.274222 2.448900 0.000000 29 H 6.040072 4.458598 2.060726 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.001752 -0.092755 -0.032953 2 6 0 1.209462 -0.749180 -0.113615 3 6 0 2.525006 -0.088859 -0.026997 4 6 0 3.669028 -0.859859 0.221300 5 6 0 4.916954 -0.258278 0.318539 6 6 0 5.043495 1.119100 0.160770 7 6 0 3.913737 1.893348 -0.095966 8 6 0 2.664319 1.296446 -0.188369 9 1 0 1.801602 1.911725 -0.406758 10 1 0 4.007537 2.963938 -0.230089 11 1 0 6.017480 1.587583 0.233655 12 1 0 5.791654 -0.865241 0.517847 13 1 0 3.571454 -1.929479 0.345917 14 8 0 1.250593 -2.066917 -0.265958 15 1 0 0.279155 -2.361644 -0.289507 16 6 0 -1.231504 -0.819707 -0.109102 17 8 0 -1.232384 -2.074874 -0.219410 18 6 0 -2.540165 -0.107924 -0.019000 19 6 0 -2.657325 1.279966 -0.162835 20 6 0 -3.901376 1.894488 -0.082677 21 6 0 -5.043603 1.133377 0.150113 22 6 0 -4.938481 -0.248598 0.295733 23 6 0 -3.697888 -0.863987 0.206785 24 1 0 -3.606999 -1.936332 0.315896 25 1 0 -5.824781 -0.844210 0.478058 26 1 0 -6.012037 1.614494 0.216341 27 1 0 -3.978837 2.967958 -0.204170 28 1 0 -1.785339 1.889787 -0.356559 29 1 0 -0.007011 0.970283 0.131960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3226991 0.2014850 0.1758718 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.6320519471 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.19D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.35D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123060/Gau-1405338.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000209 -0.000009 -0.000106 Ang= -0.03 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= 16161123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 46. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1654 1256. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 46. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2165 782. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -729.501445197 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 -0.000031114 -0.000590886 0.000015716 2 6 -0.000950380 -0.000402443 0.000477432 3 6 -0.000188369 0.000200483 0.000168665 4 6 0.000209544 -0.000043044 -0.000314102 5 6 0.000250893 -0.000132462 -0.000464978 6 6 -0.000190012 -0.000011968 -0.000179269 7 6 -0.000237963 0.000127667 0.000291181 8 6 -0.000017994 0.000108186 0.000556139 9 1 -0.000105771 -0.000020881 0.000039253 10 1 0.000083324 -0.000012089 0.000026004 11 1 0.000064496 -0.000025121 0.000015892 12 1 0.000011569 -0.000006924 0.000016144 13 1 -0.000156066 -0.000128792 -0.000225246 14 8 0.002120596 -0.000460677 0.000989693 15 1 -0.000614383 0.001229904 -0.000553097 16 6 -0.000446967 0.002365378 0.000176636 17 8 0.000393554 -0.001696458 -0.001477909 18 6 -0.000468218 -0.000264191 0.000063722 19 6 -0.000507568 0.000003189 -0.000289823 20 6 -0.000349880 0.000128399 0.000064453 21 6 0.000025433 -0.000017511 0.000264020 22 6 0.000571718 -0.000095031 0.000035679 23 6 0.000365487 -0.000058069 0.000114996 24 1 0.000060352 -0.000122543 0.000261788 25 1 -0.000013317 0.000002423 0.000015583 26 1 0.000028694 -0.000021691 -0.000061312 27 1 0.000038225 -0.000008919 -0.000080103 28 1 -0.000005492 -0.000089101 0.000148114 29 1 0.000059611 0.000043173 -0.000095270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002365378 RMS 0.000517096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001699458 RMS 0.000451118 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.92D-05 DEPred=-3.35D-05 R=-1.17D+00 Trust test=-1.17D+00 RLast= 5.20D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00669 0.01072 0.01453 0.01722 0.01783 Eigenvalues --- 0.01833 0.01978 0.02050 0.02100 0.02119 Eigenvalues --- 0.02147 0.02160 0.02174 0.02183 0.02196 Eigenvalues --- 0.02199 0.02202 0.02204 0.02212 0.02214 Eigenvalues --- 0.02218 0.02226 0.02228 0.02230 0.02548 Eigenvalues --- 0.05447 0.13705 0.15991 0.15997 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16553 0.21480 0.22000 Eigenvalues --- 0.22000 0.22018 0.22356 0.23479 0.23497 Eigenvalues --- 0.24545 0.24996 0.24999 0.25000 0.28917 Eigenvalues --- 0.32724 0.33634 0.35466 0.35563 0.35578 Eigenvalues --- 0.35581 0.35592 0.35593 0.35627 0.35752 Eigenvalues --- 0.35788 0.35842 0.36140 0.36721 0.41605 Eigenvalues --- 0.42181 0.42230 0.42560 0.42694 0.45210 Eigenvalues --- 0.45494 0.46070 0.46415 0.47115 0.47182 Eigenvalues --- 0.47518 0.47682 0.48828 0.51228 0.55802 Eigenvalues --- 0.72721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.17007590D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37854 0.35098 0.27048 Iteration 1 RMS(Cart)= 0.00718213 RMS(Int)= 0.00004022 Iteration 2 RMS(Cart)= 0.00007808 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60204 0.00084 -0.00012 0.00054 0.00042 2.60246 R2 2.70909 0.00065 0.00204 -0.00254 -0.00050 2.70859 R3 2.03295 0.00010 0.00028 -0.00036 -0.00008 2.03286 R4 2.78642 -0.00027 0.00128 -0.00220 -0.00092 2.78550 R5 2.50795 -0.00107 -0.00323 0.00384 0.00061 2.50856 R6 2.64891 -0.00073 -0.00101 0.00048 -0.00053 2.64838 R7 2.64866 -0.00034 -0.00102 0.00103 0.00000 2.64867 R8 2.62439 -0.00007 -0.00032 0.00036 0.00004 2.62443 R9 2.04330 0.00002 -0.00005 0.00012 0.00007 2.04337 R10 2.63078 -0.00035 -0.00080 0.00071 -0.00009 2.63068 R11 2.04687 0.00001 0.00018 -0.00023 -0.00005 2.04682 R12 2.63326 -0.00048 -0.00078 0.00053 -0.00025 2.63301 R13 2.04705 0.00006 0.00017 -0.00014 0.00003 2.04708 R14 2.62248 -0.00011 -0.00041 0.00044 0.00003 2.62252 R15 2.04663 0.00007 0.00022 -0.00021 0.00001 2.04664 R16 2.04452 -0.00004 0.00017 -0.00033 -0.00016 2.04436 R17 1.91889 0.00084 0.00102 -0.00068 0.00034 1.91923 R18 2.38107 -0.00110 -0.00403 0.00468 0.00065 2.38172 R19 2.82028 -0.00054 0.00112 -0.00216 -0.00105 2.81924 R20 2.64606 -0.00035 -0.00113 0.00125 0.00012 2.64618 R21 2.64759 -0.00082 -0.00113 0.00056 -0.00057 2.64703 R22 2.62647 -0.00016 -0.00038 0.00036 -0.00001 2.62645 R23 2.04385 0.00008 0.00035 -0.00048 -0.00013 2.04372 R24 2.63084 -0.00043 -0.00074 0.00050 -0.00024 2.63059 R25 2.04676 0.00008 0.00023 -0.00021 0.00002 2.04678 R26 2.63352 -0.00030 -0.00072 0.00063 -0.00009 2.63343 R27 2.04730 0.00006 0.00019 -0.00017 0.00002 2.04732 R28 2.62236 -0.00009 -0.00039 0.00043 0.00003 2.62239 R29 2.04713 0.00000 0.00017 -0.00023 -0.00006 2.04706 R30 2.04413 0.00007 0.00011 -0.00004 0.00007 2.04420 A1 2.10561 0.00170 -0.00023 0.00152 0.00129 2.10690 A2 2.07968 -0.00082 -0.00000 -0.00058 -0.00057 2.07910 A3 2.09695 -0.00087 0.00019 -0.00082 -0.00063 2.09632 A4 2.17196 -0.00021 -0.00046 0.00101 0.00055 2.17251 A5 2.10279 0.00157 0.00253 -0.00149 0.00103 2.10382 A6 2.00837 -0.00136 -0.00209 0.00043 -0.00166 2.00670 A7 2.08546 -0.00039 -0.00109 0.00051 -0.00058 2.08488 A8 2.12296 0.00051 0.00174 -0.00110 0.00065 2.12361 A9 2.07476 -0.00012 -0.00065 0.00058 -0.00007 2.07470 A10 2.10310 0.00004 0.00008 -0.00004 0.00005 2.10314 A11 2.08389 -0.00031 -0.00254 0.00251 -0.00003 2.08385 A12 2.09616 0.00027 0.00247 -0.00249 -0.00001 2.09615 A13 2.09708 0.00012 0.00046 -0.00035 0.00011 2.09719 A14 2.08955 -0.00004 -0.00017 0.00014 -0.00003 2.08952 A15 2.09656 -0.00007 -0.00029 0.00021 -0.00008 2.09648 A16 2.09084 -0.00015 -0.00047 0.00031 -0.00017 2.09067 A17 2.09670 0.00011 0.00036 -0.00023 0.00014 2.09683 A18 2.09564 0.00005 0.00011 -0.00008 0.00003 2.09567 A19 2.09811 -0.00003 -0.00023 0.00028 0.00005 2.09816 A20 2.09653 -0.00004 -0.00016 0.00003 -0.00013 2.09640 A21 2.08853 0.00007 0.00039 -0.00031 0.00008 2.08860 A22 2.10242 0.00015 0.00080 -0.00078 0.00003 2.10245 A23 2.10141 -0.00017 -0.00144 0.00155 0.00010 2.10151 A24 2.07915 0.00003 0.00063 -0.00076 -0.00013 2.07902 A25 1.83506 0.00005 0.00032 0.00116 0.00148 1.83654 A26 2.10643 0.00131 0.00168 -0.00154 0.00014 2.10657 A27 2.10514 0.00004 0.00054 0.00093 0.00146 2.10660 A28 2.07119 -0.00132 -0.00199 0.00073 -0.00125 2.06993 A29 2.14110 0.00032 0.00204 -0.00148 0.00056 2.14166 A30 2.06796 -0.00036 -0.00209 0.00168 -0.00041 2.06755 A31 2.07407 0.00003 0.00005 -0.00021 -0.00016 2.07391 A32 2.10275 0.00009 0.00046 -0.00037 0.00009 2.10284 A33 2.10575 -0.00017 -0.00120 0.00131 0.00011 2.10586 A34 2.07451 0.00008 0.00075 -0.00096 -0.00022 2.07429 A35 2.09706 -0.00007 -0.00038 0.00043 0.00005 2.09710 A36 2.08951 0.00008 0.00051 -0.00047 0.00004 2.08955 A37 2.09662 -0.00001 -0.00013 0.00004 -0.00009 2.09653 A38 2.09177 -0.00012 -0.00021 -0.00002 -0.00022 2.09155 A39 2.09537 0.00003 -0.00007 0.00012 0.00005 2.09542 A40 2.09604 0.00010 0.00028 -0.00010 0.00017 2.09621 A41 2.09498 0.00013 0.00046 -0.00029 0.00017 2.09514 A42 2.09567 -0.00005 -0.00023 0.00020 -0.00003 2.09564 A43 2.09254 -0.00009 -0.00023 0.00009 -0.00014 2.09240 A44 2.10570 -0.00006 -0.00038 0.00045 0.00007 2.10577 A45 2.07350 -0.00024 -0.00295 0.00319 0.00024 2.07374 A46 2.10398 0.00031 0.00333 -0.00365 -0.00032 2.10366 D1 -3.12652 -0.00068 -0.00239 -0.00319 -0.00557 -3.13209 D2 0.00229 -0.00103 -0.00399 -0.00812 -0.01211 -0.00982 D3 -0.03176 -0.00047 -0.00340 -0.00003 -0.00344 -0.03520 D4 3.09705 -0.00082 -0.00501 -0.00497 -0.00997 3.08707 D5 0.02943 -0.00096 -0.01107 -0.00365 -0.01471 0.01472 D6 3.13955 0.00016 0.00255 0.00093 0.00347 -3.14017 D7 -3.06487 -0.00118 -0.01003 -0.00684 -0.01687 -3.08173 D8 0.04526 -0.00006 0.00358 -0.00226 0.00131 0.04656 D9 2.85843 -0.00013 0.00297 -0.00663 -0.00366 2.85477 D10 -0.28432 -0.00017 0.00262 -0.00745 -0.00483 -0.28915 D11 -0.27099 0.00018 0.00446 -0.00193 0.00253 -0.26846 D12 2.86944 0.00015 0.00411 -0.00275 0.00136 2.87080 D13 -0.00667 -0.00097 -0.00419 -0.00258 -0.00678 -0.01345 D14 3.12328 -0.00129 -0.00564 -0.00707 -0.01271 3.11057 D15 -3.13182 -0.00001 0.00031 -0.00096 -0.00066 -3.13248 D16 0.00020 0.00003 0.00221 -0.00257 -0.00036 -0.00016 D17 0.01090 0.00002 0.00065 -0.00017 0.00048 0.01138 D18 -3.14026 0.00006 0.00254 -0.00178 0.00077 -3.13949 D19 3.13648 0.00001 -0.00052 0.00115 0.00063 3.13711 D20 -0.02706 -0.00000 -0.00089 0.00131 0.00042 -0.02664 D21 -0.00627 -0.00002 -0.00087 0.00033 -0.00054 -0.00680 D22 3.11338 -0.00004 -0.00124 0.00049 -0.00074 3.11264 D23 -0.00753 -0.00001 0.00000 -0.00017 -0.00017 -0.00769 D24 3.13389 0.00001 0.00044 -0.00031 0.00013 3.13403 D25 -3.13949 -0.00005 -0.00189 0.00143 -0.00046 -3.13995 D26 0.00193 -0.00003 -0.00145 0.00129 -0.00016 0.00177 D27 -0.00062 -0.00001 -0.00045 0.00035 -0.00010 -0.00072 D28 -3.13830 0.00001 0.00007 0.00028 0.00035 -3.13795 D29 3.14115 -0.00003 -0.00089 0.00049 -0.00040 3.14075 D30 0.00347 -0.00000 -0.00038 0.00042 0.00004 0.00351 D31 0.00524 0.00000 0.00023 -0.00018 0.00004 0.00528 D32 -3.13021 0.00002 0.00055 -0.00018 0.00038 -3.12983 D33 -3.14026 -0.00002 -0.00029 -0.00011 -0.00040 -3.14066 D34 0.00748 -0.00000 0.00004 -0.00011 -0.00007 0.00741 D35 -0.00174 0.00001 0.00044 -0.00016 0.00028 -0.00146 D36 -3.12166 0.00003 0.00083 -0.00035 0.00048 -3.12118 D37 3.13374 -0.00000 0.00011 -0.00017 -0.00005 3.13368 D38 0.01381 0.00001 0.00050 -0.00035 0.00015 0.01396 D39 0.25954 -0.00046 -0.01638 0.01685 0.00046 0.26000 D40 -2.89237 -0.00051 -0.01665 0.01523 -0.00143 -2.89380 D41 -2.91290 0.00069 -0.00302 0.02129 0.01828 -2.89461 D42 0.21838 0.00063 -0.00329 0.01967 0.01639 0.23477 D43 3.13121 0.00000 0.00061 -0.00139 -0.00078 3.13044 D44 0.00987 0.00002 0.00039 -0.00049 -0.00010 0.00978 D45 -0.00003 0.00006 0.00089 0.00023 0.00112 0.00109 D46 -3.12137 0.00007 0.00067 0.00113 0.00180 -3.11957 D47 -3.13934 -0.00001 -0.00036 0.00086 0.00050 -3.13884 D48 0.00785 -0.00003 -0.00255 0.00328 0.00073 0.00858 D49 -0.00766 -0.00006 -0.00060 -0.00071 -0.00132 -0.00897 D50 3.13953 -0.00008 -0.00279 0.00171 -0.00109 3.13845 D51 0.00684 -0.00002 -0.00051 0.00018 -0.00033 0.00651 D52 -3.13251 -0.00001 -0.00034 0.00037 0.00003 -3.13249 D53 3.12853 -0.00004 -0.00031 -0.00068 -0.00099 3.12754 D54 -0.01082 -0.00002 -0.00015 -0.00049 -0.00064 -0.01146 D55 -0.00601 -0.00001 -0.00018 -0.00012 -0.00030 -0.00631 D56 3.13722 0.00001 0.00020 0.00010 0.00030 3.13752 D57 3.13334 -0.00003 -0.00034 -0.00031 -0.00066 3.13268 D58 -0.00662 -0.00000 0.00003 -0.00009 -0.00006 -0.00668 D59 -0.00165 0.00001 0.00047 -0.00036 0.00011 -0.00153 D60 3.14042 0.00003 0.00093 -0.00040 0.00053 3.14095 D61 3.13831 -0.00002 0.00009 -0.00058 -0.00049 3.13782 D62 -0.00281 0.00001 0.00055 -0.00062 -0.00007 -0.00288 D63 0.00853 0.00003 -0.00007 0.00078 0.00071 0.00924 D64 -3.13876 0.00005 0.00215 -0.00167 0.00048 -3.13828 D65 -3.13353 0.00001 -0.00053 0.00082 0.00029 -3.13324 D66 0.00236 0.00003 0.00169 -0.00162 0.00006 0.00242 Item Value Threshold Converged? Maximum Force 0.001699 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.041403 0.001800 NO RMS Displacement 0.007165 0.001200 NO Predicted change in Energy=-5.733259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011253 0.001131 0.004059 2 6 0 -0.006269 -0.008077 1.381180 3 6 0 1.211811 -0.000954 2.211226 4 6 0 1.118680 0.334204 3.568831 5 6 0 2.253938 0.358310 4.368416 6 6 0 3.496782 0.039765 3.828227 7 6 0 3.598692 -0.304516 2.481956 8 6 0 2.467270 -0.324430 1.678581 9 1 0 2.563808 -0.612803 0.640372 10 1 0 4.561292 -0.563876 2.058758 11 1 0 4.381581 0.055396 4.453008 12 1 0 2.168403 0.625946 5.414466 13 1 0 0.154011 0.583282 3.989060 14 8 0 -1.147094 -0.002448 2.059911 15 1 0 -1.877147 0.021921 1.354289 16 6 0 -1.246134 0.004855 -0.723591 17 8 0 -2.350613 0.015724 -0.116552 18 6 0 -1.251098 0.013005 -2.215437 19 6 0 -0.114904 -0.285513 -2.977529 20 6 0 -0.175049 -0.276996 -4.366061 21 6 0 -1.367278 0.036969 -5.012450 22 6 0 -2.504028 0.335802 -4.263796 23 6 0 -2.447203 0.318417 -2.877361 24 1 0 -3.325572 0.546115 -2.288472 25 1 0 -3.433620 0.581224 -4.762872 26 1 0 -1.411418 0.046830 -6.094902 27 1 0 0.709116 -0.518063 -4.943353 28 1 0 0.818628 -0.545264 -2.497248 29 1 0 0.925606 0.047514 -0.522601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377161 0.000000 3 C 2.523387 1.474024 0.000000 4 C 3.754369 2.483643 1.401461 0.000000 5 C 4.930140 3.763821 2.422512 1.388786 0.000000 6 C 5.189612 4.273370 2.799543 2.410259 1.392097 7 C 4.389203 3.780916 2.421290 2.782035 2.409654 8 C 3.008836 2.511358 1.401615 2.413615 2.783317 9 H 2.722637 2.742223 2.160981 3.400159 3.864891 10 H 5.044719 4.650875 3.399875 3.865028 3.392467 11 H 6.252447 5.356621 3.882808 3.392053 2.150762 12 H 5.866328 4.625860 3.401296 2.143222 1.083128 13 H 4.030689 2.678887 2.149643 1.081305 2.145744 14 O 2.348760 1.327475 2.363754 2.742974 4.126301 15 H 2.303283 1.871312 3.205702 3.738542 5.124839 16 C 1.433324 2.442845 3.828143 4.911792 6.189019 17 O 2.342512 2.782034 4.255549 5.071437 6.436939 18 C 2.542344 3.806008 5.065714 6.259135 7.466701 19 C 2.997128 4.368881 5.363239 6.690337 7.745246 20 C 4.382024 5.756004 6.727577 8.062867 9.088162 21 C 5.196677 6.537039 7.670375 8.939056 10.060672 22 C 4.953838 6.182459 7.473070 8.629835 9.856664 23 C 3.786437 4.919342 6.275676 7.366761 8.637338 24 H 4.066621 4.979080 6.413611 7.355561 8.687942 25 H 5.896840 7.059985 8.399822 9.497459 10.760038 26 H 6.257785 7.607185 8.710648 9.993584 11.091117 27 H 5.026467 6.385262 7.190835 8.564542 9.479638 28 H 2.691428 4.001404 4.756112 6.136841 7.072051 29 H 1.075745 2.120345 2.749195 4.106006 5.077706 6 7 8 9 10 6 C 0.000000 7 C 1.393327 0.000000 8 C 2.411123 1.387777 0.000000 9 H 3.385071 2.134820 1.081830 0.000000 10 H 2.151415 1.083034 2.141681 2.450337 0.000000 11 H 1.083266 2.151162 3.392094 4.276328 2.479562 12 H 2.150430 3.392801 3.866442 4.948011 4.289799 13 H 3.390486 3.863338 3.393143 4.295515 4.946329 14 O 4.969337 4.774082 3.648659 4.019753 5.735929 15 H 5.916063 5.600268 4.370249 4.542536 6.503302 16 C 6.573851 5.817524 4.434887 4.093599 6.464605 17 O 7.053643 6.499925 5.152688 5.011937 7.269273 18 C 7.685633 6.759200 5.394765 4.806328 7.237776 19 C 7.711576 6.602813 5.324331 4.513517 6.878117 20 C 8.984934 7.819030 6.597105 5.716510 7.987085 21 C 10.090425 8.996866 7.720380 6.915927 9.247213 22 C 10.078601 9.119121 7.775702 7.115734 9.523804 23 C 8.965128 8.103282 6.732155 6.192887 8.617582 24 H 9.176868 8.451389 7.074770 6.678773 9.073759 25 H 11.051273 10.135358 8.782541 8.160263 10.571873 26 H 11.070636 9.939172 8.695349 7.848660 10.125631 27 H 9.220785 7.970600 6.854094 5.884458 7.991928 28 H 6.893940 5.707818 4.494923 3.590944 5.896191 29 H 5.053782 4.036914 2.712982 2.114765 4.500602 11 12 13 14 15 11 H 0.000000 12 H 2.479533 0.000000 13 H 4.285587 2.468072 0.000000 14 O 6.024658 4.758197 2.399494 0.000000 15 H 6.983900 5.763363 3.373833 1.015614 0.000000 16 C 7.646627 7.051280 4.950158 2.785272 2.171647 17 O 8.136638 7.168406 4.842656 2.487123 1.545181 18 C 8.729090 8.383561 6.387122 4.276640 3.624218 19 C 8.691806 8.744703 7.025702 5.149888 4.686648 20 C 9.932238 10.097811 8.405737 6.504872 5.975692 21 C 11.074503 11.025812 9.145489 7.075897 6.387140 22 C 11.111836 10.751025 8.673872 6.476492 5.661659 23 C 10.021766 9.494883 7.347395 5.115652 4.280156 24 H 10.251271 9.461785 7.177484 4.894396 3.955050 25 H 12.094887 11.617352 9.458722 7.219365 6.336804 26 H 12.034007 12.067148 10.218838 8.159244 7.463778 27 H 10.104823 10.522485 9.017156 7.263407 6.829395 28 H 7.833357 8.111033 6.617215 4.992636 4.735319 29 H 6.058094 6.093266 4.608415 3.311789 3.373247 16 17 18 19 20 16 C 0.000000 17 O 1.260352 0.000000 18 C 1.491876 2.369442 0.000000 19 C 2.538550 3.643395 1.400298 0.000000 20 C 3.807132 4.783000 2.422224 1.389860 0.000000 21 C 4.290691 4.993717 2.799528 2.411086 1.392050 22 C 3.771588 4.162405 2.422769 2.783599 2.410419 23 C 2.485883 2.779032 1.400746 2.411303 2.780904 24 H 2.658171 2.439076 2.143124 3.387446 3.862601 25 H 4.629588 4.804267 3.402308 3.866853 3.392976 26 H 5.374018 6.051754 3.882924 3.392552 2.149968 27 H 4.680047 5.739762 3.400882 2.144190 1.083110 28 H 2.777001 4.003312 2.162140 1.081492 2.133501 29 H 2.181438 3.301438 2.757703 2.687051 4.011102 21 22 23 24 25 21 C 0.000000 22 C 1.393551 0.000000 23 C 2.409161 1.387708 0.000000 24 H 3.393258 2.149668 1.081743 0.000000 25 H 2.151342 1.083259 2.144117 2.477007 0.000000 26 H 1.083396 2.151802 3.391044 4.289777 2.479754 27 H 2.150406 3.393401 3.863984 4.945662 4.289902 28 H 3.382813 3.864843 3.399424 4.290581 4.948095 29 H 5.041446 5.083506 4.122393 4.630271 6.104719 26 27 28 29 26 H 0.000000 27 H 2.478272 0.000000 28 H 4.273967 2.448706 0.000000 29 H 6.042535 4.462039 2.064477 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.001844 -0.092878 -0.025129 2 6 0 1.209972 -0.748567 -0.109216 3 6 0 2.525227 -0.088399 -0.025372 4 6 0 3.668681 -0.859427 0.223871 5 6 0 4.917240 -0.258614 0.317944 6 6 0 5.044945 1.118099 0.155805 7 6 0 3.915661 1.892366 -0.102242 8 6 0 2.665634 1.296228 -0.191558 9 1 0 1.803444 1.911548 -0.411477 10 1 0 4.010361 2.962406 -0.240117 11 1 0 6.019451 1.585956 0.225900 12 1 0 5.791623 -0.865756 0.517938 13 1 0 3.570386 -1.928667 0.351487 14 8 0 1.253022 -2.067278 -0.255292 15 1 0 0.282483 -2.366308 -0.265691 16 6 0 -1.231881 -0.818054 -0.105492 17 8 0 -1.234043 -2.071336 -0.238787 18 6 0 -2.540444 -0.107153 -0.016169 19 6 0 -2.658563 1.281032 -0.156959 20 6 0 -3.903332 1.894302 -0.078469 21 6 0 -5.045468 1.131744 0.149203 22 6 0 -4.939384 -0.250510 0.290987 23 6 0 -3.698050 -0.864647 0.203467 24 1 0 -3.606969 -1.937344 0.309265 25 1 0 -5.825611 -0.847517 0.468852 26 1 0 -6.014522 1.611849 0.213868 27 1 0 -3.981451 2.968002 -0.197601 28 1 0 -1.786880 1.892126 -0.347635 29 1 0 -0.006637 0.969483 0.143819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3240384 0.2013790 0.1758068 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.5709014297 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.19D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.36D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123060/Gau-1405338.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000005 -0.000011 Ang= -0.01 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= 16119372. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1428 445. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1082 206. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -729.501491292 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.000138645 -0.000178343 0.000199103 2 6 -0.001343182 0.000401548 0.000281531 3 6 0.000043006 -0.000084185 0.000108994 4 6 0.000241400 0.000030316 -0.000025888 5 6 0.000225990 -0.000124878 -0.000421344 6 6 -0.000198352 -0.000008273 -0.000105229 7 6 -0.000218595 0.000099312 0.000175441 8 6 0.000014821 0.000109967 0.000554128 9 1 -0.000136875 -0.000027111 -0.000053926 10 1 0.000073616 -0.000008799 0.000007422 11 1 0.000052932 -0.000010599 0.000013750 12 1 0.000004472 0.000004401 0.000036105 13 1 -0.000093738 -0.000114767 -0.000235994 14 8 0.001573480 0.000095268 0.000320587 15 1 -0.000055273 -0.000435780 -0.000502526 16 6 -0.001270069 -0.000058755 0.000815335 17 8 0.000875335 0.000307711 -0.001329146 18 6 -0.000174963 -0.000039341 -0.000139804 19 6 -0.000470776 0.000112806 -0.000258713 20 6 -0.000271123 0.000069324 0.000084910 21 6 -0.000041334 -0.000012667 0.000242133 22 6 0.000512513 -0.000123237 0.000013056 23 6 0.000165127 0.000098030 -0.000042264 24 1 0.000098122 -0.000117852 0.000264884 25 1 -0.000033571 0.000012084 0.000001807 26 1 0.000023141 -0.000000055 -0.000051952 27 1 0.000040446 -0.000018759 -0.000062513 28 1 0.000050679 -0.000049306 0.000215635 29 1 0.000174127 0.000071940 -0.000105520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573480 RMS 0.000371211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001404683 RMS 0.000273271 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.61D-05 DEPred=-5.73D-05 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 2.5227D-01 1.2354D-01 Trust test= 8.04D-01 RLast= 4.12D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00518 0.01074 0.01479 0.01718 0.01781 Eigenvalues --- 0.01840 0.02023 0.02052 0.02105 0.02125 Eigenvalues --- 0.02152 0.02159 0.02174 0.02191 0.02196 Eigenvalues --- 0.02199 0.02202 0.02205 0.02212 0.02217 Eigenvalues --- 0.02219 0.02226 0.02229 0.02229 0.02555 Eigenvalues --- 0.09593 0.14858 0.15991 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16038 0.17563 0.21294 0.22000 Eigenvalues --- 0.22001 0.22038 0.22200 0.23494 0.23512 Eigenvalues --- 0.24481 0.24999 0.25000 0.25499 0.29510 Eigenvalues --- 0.30453 0.33700 0.35532 0.35563 0.35580 Eigenvalues --- 0.35583 0.35592 0.35604 0.35623 0.35751 Eigenvalues --- 0.35783 0.35841 0.36249 0.37010 0.42101 Eigenvalues --- 0.42204 0.42538 0.42573 0.44091 0.45417 Eigenvalues --- 0.46064 0.46408 0.46849 0.47169 0.47214 Eigenvalues --- 0.47598 0.47696 0.50237 0.50455 0.69540 Eigenvalues --- 0.75105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.46484529D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.71318 0.17499 0.17436 -0.06253 Iteration 1 RMS(Cart)= 0.00257888 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60246 0.00016 -0.00006 0.00007 0.00001 2.60247 R2 2.70859 0.00055 0.00035 0.00071 0.00106 2.70965 R3 2.03286 0.00021 0.00006 0.00018 0.00024 2.03311 R4 2.78550 0.00004 0.00039 0.00012 0.00051 2.78601 R5 2.50856 -0.00140 -0.00036 -0.00134 -0.00171 2.50686 R6 2.64838 -0.00045 0.00020 -0.00076 -0.00057 2.64781 R7 2.64867 -0.00033 -0.00003 -0.00051 -0.00053 2.64813 R8 2.62443 -0.00008 -0.00002 -0.00013 -0.00015 2.62427 R9 2.04337 -0.00003 -0.00003 -0.00001 -0.00004 2.04333 R10 2.63068 -0.00030 0.00002 -0.00045 -0.00043 2.63026 R11 2.04682 0.00004 0.00003 0.00006 0.00009 2.04690 R12 2.63301 -0.00034 0.00009 -0.00052 -0.00043 2.63258 R13 2.04708 0.00005 -0.00001 0.00010 0.00009 2.04717 R14 2.62252 -0.00014 -0.00002 -0.00019 -0.00021 2.62230 R15 2.04664 0.00006 -0.00000 0.00012 0.00012 2.04676 R16 2.04436 0.00005 0.00007 0.00002 0.00010 2.04446 R17 1.91923 0.00038 -0.00006 0.00060 0.00054 1.91977 R18 2.38172 -0.00140 -0.00030 -0.00153 -0.00184 2.37988 R19 2.81924 -0.00027 0.00038 -0.00015 0.00023 2.81947 R20 2.64618 -0.00039 -0.00009 -0.00052 -0.00061 2.64557 R21 2.64703 -0.00056 0.00021 -0.00088 -0.00067 2.64636 R22 2.62645 -0.00015 -0.00001 -0.00020 -0.00021 2.62625 R23 2.04372 0.00015 0.00008 0.00015 0.00023 2.04396 R24 2.63059 -0.00029 0.00009 -0.00048 -0.00039 2.63020 R25 2.04678 0.00007 -0.00000 0.00013 0.00013 2.04691 R26 2.63343 -0.00027 0.00003 -0.00040 -0.00038 2.63305 R27 2.04732 0.00005 -0.00000 0.00010 0.00010 2.04742 R28 2.62239 -0.00009 -0.00002 -0.00016 -0.00018 2.62221 R29 2.04706 0.00003 0.00003 0.00005 0.00008 2.04714 R30 2.04420 0.00004 -0.00003 0.00009 0.00006 2.04426 A1 2.10690 0.00071 0.00007 0.00056 0.00062 2.10752 A2 2.07910 -0.00034 -0.00003 -0.00032 -0.00036 2.07874 A3 2.09632 -0.00038 -0.00004 -0.00031 -0.00035 2.09597 A4 2.17251 -0.00008 -0.00039 0.00014 -0.00024 2.17227 A5 2.10382 0.00051 -0.00010 0.00140 0.00130 2.10512 A6 2.00670 -0.00043 0.00052 -0.00154 -0.00103 2.00568 A7 2.08488 -0.00007 0.00025 -0.00065 -0.00040 2.08448 A8 2.12361 0.00019 -0.00026 0.00102 0.00075 2.12436 A9 2.07470 -0.00012 0.00002 -0.00037 -0.00035 2.07435 A10 2.10314 0.00002 -0.00002 0.00006 0.00004 2.10318 A11 2.08385 -0.00028 -0.00004 -0.00126 -0.00130 2.08256 A12 2.09615 0.00026 0.00006 0.00121 0.00126 2.09742 A13 2.09719 0.00009 -0.00004 0.00029 0.00026 2.09745 A14 2.08952 -0.00004 0.00001 -0.00011 -0.00010 2.08942 A15 2.09648 -0.00005 0.00003 -0.00019 -0.00016 2.09631 A16 2.09067 -0.00011 0.00006 -0.00032 -0.00027 2.09041 A17 2.09683 0.00008 -0.00005 0.00026 0.00021 2.09704 A18 2.09567 0.00003 -0.00001 0.00007 0.00006 2.09573 A19 2.09816 -0.00003 -0.00002 -0.00009 -0.00012 2.09804 A20 2.09640 -0.00002 0.00005 -0.00014 -0.00009 2.09631 A21 2.08860 0.00006 -0.00002 0.00023 0.00021 2.08881 A22 2.10245 0.00015 0.00001 0.00043 0.00043 2.10288 A23 2.10151 -0.00022 -0.00008 -0.00072 -0.00080 2.10071 A24 2.07902 0.00007 0.00007 0.00029 0.00036 2.07938 A25 1.83654 -0.00062 -0.00085 -0.00012 -0.00096 1.83557 A26 2.10657 0.00098 0.00042 0.00108 0.00151 2.10809 A27 2.10660 -0.00018 -0.00082 0.00071 -0.00010 2.10651 A28 2.06993 -0.00079 0.00035 -0.00178 -0.00142 2.06851 A29 2.14166 0.00014 -0.00030 0.00111 0.00081 2.14247 A30 2.06755 -0.00021 0.00021 -0.00110 -0.00089 2.06666 A31 2.07391 0.00007 0.00010 -0.00002 0.00008 2.07399 A32 2.10284 0.00006 -0.00004 0.00026 0.00022 2.10306 A33 2.10586 -0.00020 -0.00010 -0.00061 -0.00072 2.10515 A34 2.07429 0.00014 0.00015 0.00035 0.00050 2.07479 A35 2.09710 -0.00006 -0.00003 -0.00016 -0.00019 2.09691 A36 2.08955 0.00006 -0.00001 0.00026 0.00025 2.08980 A37 2.09653 0.00000 0.00004 -0.00009 -0.00006 2.09648 A38 2.09155 -0.00008 0.00009 -0.00022 -0.00012 2.09143 A39 2.09542 0.00001 -0.00002 -0.00001 -0.00003 2.09538 A40 2.09621 0.00006 -0.00007 0.00023 0.00016 2.09637 A41 2.09514 0.00008 -0.00006 0.00031 0.00025 2.09540 A42 2.09564 -0.00002 0.00001 -0.00011 -0.00010 2.09554 A43 2.09240 -0.00006 0.00005 -0.00020 -0.00015 2.09225 A44 2.10577 -0.00008 -0.00006 -0.00017 -0.00023 2.10554 A45 2.07374 -0.00026 -0.00014 -0.00129 -0.00143 2.07231 A46 2.10366 0.00034 0.00020 0.00147 0.00166 2.10533 D1 -3.13209 0.00026 0.00053 0.00188 0.00241 -3.12968 D2 -0.00982 0.00042 0.00263 0.00188 0.00451 -0.00531 D3 -0.03520 0.00014 0.00042 -0.00019 0.00024 -0.03496 D4 3.08707 0.00030 0.00252 -0.00018 0.00234 3.08941 D5 0.01472 0.00022 0.00175 -0.00011 0.00164 0.01636 D6 -3.14017 0.00005 -0.00010 0.00126 0.00115 -3.13902 D7 -3.08173 0.00035 0.00186 0.00197 0.00383 -3.07790 D8 0.04656 0.00017 0.00001 0.00334 0.00334 0.04991 D9 2.85477 0.00008 0.00130 0.00094 0.00224 2.85702 D10 -0.28915 0.00007 0.00181 0.00026 0.00207 -0.28708 D11 -0.26846 -0.00008 -0.00069 0.00091 0.00023 -0.26823 D12 2.87080 -0.00009 -0.00017 0.00023 0.00006 2.87086 D13 -0.01345 0.00034 0.00070 0.00141 0.00211 -0.01134 D14 3.11057 0.00049 0.00260 0.00143 0.00403 3.11460 D15 -3.13248 0.00000 0.00030 -0.00013 0.00017 -3.13231 D16 -0.00016 0.00003 0.00022 0.00091 0.00113 0.00097 D17 0.01138 0.00001 -0.00020 0.00053 0.00033 0.01171 D18 -3.13949 0.00004 -0.00028 0.00158 0.00130 -3.13819 D19 3.13711 -0.00001 -0.00028 -0.00002 -0.00030 3.13680 D20 -0.02664 -0.00001 -0.00020 -0.00025 -0.00045 -0.02709 D21 -0.00680 -0.00002 0.00023 -0.00070 -0.00047 -0.00728 D22 3.11264 -0.00002 0.00031 -0.00094 -0.00063 3.11201 D23 -0.00769 -0.00000 0.00007 -0.00007 -0.00000 -0.00770 D24 3.13403 0.00001 -0.00004 0.00028 0.00024 3.13426 D25 -3.13995 -0.00003 0.00014 -0.00110 -0.00096 -3.14091 D26 0.00177 -0.00002 0.00003 -0.00076 -0.00072 0.00105 D27 -0.00072 -0.00000 0.00004 -0.00025 -0.00020 -0.00092 D28 -3.13795 0.00000 -0.00014 0.00019 0.00005 -3.13790 D29 3.14075 -0.00001 0.00016 -0.00060 -0.00044 3.14031 D30 0.00351 -0.00001 -0.00003 -0.00016 -0.00019 0.00332 D31 0.00528 -0.00000 -0.00002 0.00008 0.00006 0.00534 D32 -3.12983 0.00001 -0.00016 0.00042 0.00026 -3.12957 D33 -3.14066 -0.00001 0.00016 -0.00035 -0.00019 -3.14085 D34 0.00741 -0.00000 0.00003 -0.00002 0.00001 0.00742 D35 -0.00146 0.00001 -0.00012 0.00040 0.00028 -0.00118 D36 -3.12118 0.00002 -0.00020 0.00064 0.00044 -3.12074 D37 3.13368 0.00000 0.00002 0.00006 0.00008 3.13376 D38 0.01396 0.00001 -0.00006 0.00031 0.00025 0.01420 D39 0.26000 0.00013 -0.00290 0.00085 -0.00205 0.25795 D40 -2.89380 0.00012 -0.00209 -0.00002 -0.00212 -2.89591 D41 -2.89461 -0.00003 -0.00471 0.00221 -0.00250 -2.89712 D42 0.23477 -0.00004 -0.00391 0.00134 -0.00257 0.23220 D43 3.13044 -0.00000 0.00040 -0.00020 0.00020 3.13064 D44 0.00978 0.00001 0.00009 0.00021 0.00030 0.01008 D45 0.00109 0.00000 -0.00041 0.00068 0.00028 0.00137 D46 -3.11957 0.00002 -0.00072 0.00109 0.00037 -3.11920 D47 -3.13884 -0.00000 -0.00028 0.00011 -0.00017 -3.13901 D48 0.00858 -0.00004 -0.00039 -0.00096 -0.00135 0.00723 D49 -0.00897 -0.00001 0.00049 -0.00071 -0.00023 -0.00920 D50 3.13845 -0.00005 0.00038 -0.00179 -0.00141 3.13704 D51 0.00651 0.00000 0.00010 -0.00021 -0.00011 0.00641 D52 -3.13249 0.00001 -0.00004 0.00001 -0.00003 -3.13252 D53 3.12754 -0.00002 0.00041 -0.00062 -0.00021 3.12733 D54 -0.01146 -0.00001 0.00027 -0.00040 -0.00013 -0.01159 D55 -0.00631 -0.00001 0.00013 -0.00024 -0.00011 -0.00642 D56 3.13752 -0.00000 -0.00012 0.00015 0.00004 3.13756 D57 3.13268 -0.00001 0.00027 -0.00046 -0.00019 3.13249 D58 -0.00668 -0.00001 0.00002 -0.00007 -0.00004 -0.00672 D59 -0.00153 0.00000 -0.00005 0.00021 0.00016 -0.00137 D60 3.14095 0.00001 -0.00020 0.00064 0.00044 3.14139 D61 3.13782 -0.00000 0.00020 -0.00018 0.00001 3.13784 D62 -0.00288 0.00001 0.00004 0.00025 0.00029 -0.00259 D63 0.00924 0.00001 -0.00026 0.00027 0.00001 0.00925 D64 -3.13828 0.00004 -0.00015 0.00136 0.00120 -3.13708 D65 -3.13324 -0.00001 -0.00011 -0.00016 -0.00027 -3.13350 D66 0.00242 0.00003 0.00000 0.00093 0.00093 0.00336 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.015517 0.001800 NO RMS Displacement 0.002578 0.001200 NO Predicted change in Energy=-1.226069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011788 0.001122 0.004446 2 6 0 -0.006591 -0.007653 1.381573 3 6 0 1.212047 -0.000707 2.211281 4 6 0 1.118637 0.332285 3.569091 5 6 0 2.253820 0.356544 4.368636 6 6 0 3.496970 0.040335 3.828361 7 6 0 3.599183 -0.302044 2.481863 8 6 0 2.467735 -0.322214 1.678726 9 1 0 2.563973 -0.609488 0.640131 10 1 0 4.562131 -0.559905 2.058377 11 1 0 4.381770 0.056055 4.453224 12 1 0 2.167862 0.622365 5.415162 13 1 0 0.152998 0.578554 3.988688 14 8 0 -1.145668 -0.003811 2.061487 15 1 0 -1.876331 0.017015 1.355977 16 6 0 -1.246809 0.008041 -0.724046 17 8 0 -2.351574 0.023935 -0.119661 18 6 0 -1.250940 0.014240 -2.216025 19 6 0 -0.115576 -0.286537 -2.977874 20 6 0 -0.175675 -0.279314 -4.366305 21 6 0 -1.367421 0.035563 -5.012698 22 6 0 -2.503435 0.336391 -4.264100 23 6 0 -2.446567 0.320337 -2.877746 24 1 0 -3.323999 0.548331 -2.287517 25 1 0 -3.432939 0.582181 -4.763251 26 1 0 -1.411701 0.044424 -6.095205 27 1 0 0.708083 -0.522164 -4.943601 28 1 0 0.817426 -0.547195 -2.496776 29 1 0 0.925316 0.046786 -0.522104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377165 0.000000 3 C 2.523470 1.474294 0.000000 4 C 3.754228 2.483330 1.401162 0.000000 5 C 4.930056 3.763593 2.422209 1.388704 0.000000 6 C 5.189918 4.273641 2.799554 2.410171 1.391872 7 C 4.389603 3.781390 2.421247 2.781644 2.409077 8 C 3.009285 2.511879 1.401332 2.412863 2.782460 9 H 2.722404 2.742214 2.160285 3.399226 3.864086 10 H 5.045207 4.651479 3.399874 3.864700 3.391972 11 H 6.252839 5.356940 3.882869 3.392054 2.150726 12 H 5.866231 4.625474 3.400978 2.143128 1.083175 13 H 4.029239 2.676967 2.148559 1.081282 2.146416 14 O 2.348856 1.326572 2.362470 2.740968 4.124234 15 H 2.302913 1.870079 3.204675 3.737259 5.123431 16 C 1.433884 2.443772 3.829125 4.912382 6.189609 17 O 2.343185 2.784537 4.258320 5.073887 6.439339 18 C 2.542864 3.806783 5.066317 6.259681 7.467145 19 C 2.997958 4.369718 5.363918 6.690962 7.745888 20 C 4.382804 5.756779 6.728153 8.063486 9.088782 21 C 5.197178 6.537617 7.670779 8.939554 10.061105 22 C 4.953906 6.182736 7.473219 8.630081 9.856774 23 C 3.786433 4.919641 6.275884 7.366989 8.637418 24 H 4.064883 4.977604 6.412203 7.354152 8.686381 25 H 5.896850 7.060215 8.399986 9.497748 10.760181 26 H 6.258384 7.607842 8.711131 9.994203 11.091682 27 H 5.027446 6.386182 7.191540 8.565312 9.480464 28 H 2.691535 4.001463 4.756068 6.136689 7.072047 29 H 1.075873 2.120236 2.748793 4.105698 5.077421 6 7 8 9 10 6 C 0.000000 7 C 1.393100 0.000000 8 C 2.410746 1.387664 0.000000 9 H 3.384902 2.134984 1.081882 0.000000 10 H 2.151208 1.083098 2.141758 2.450819 0.000000 11 H 1.083315 2.151032 3.391822 4.276331 2.479360 12 H 2.150169 3.392264 3.865631 4.947250 4.289323 13 H 3.390802 3.862922 3.391948 4.293842 4.945972 14 O 4.967683 4.772763 3.647542 4.018523 5.734824 15 H 5.914863 5.599168 4.369228 4.541062 6.502307 16 C 6.574868 5.818732 4.436239 4.094432 6.465927 17 O 7.056388 6.502745 5.155555 5.014090 7.272140 18 C 7.686216 6.759724 5.395445 4.806268 7.238227 19 C 7.712468 6.603665 5.325288 4.513783 6.878916 20 C 8.985714 7.819685 6.597868 5.716563 7.987620 21 C 10.090919 8.997198 7.720853 6.915665 9.247392 22 C 10.078711 9.119076 7.775826 7.115110 9.523617 23 C 8.965261 8.103324 6.732360 6.192378 8.617539 24 H 9.175383 8.449886 7.073409 6.676817 9.072267 25 H 11.051382 10.135299 8.782651 8.159630 10.571666 26 H 11.071234 9.939572 8.695887 7.848461 10.125847 27 H 9.221801 7.971476 6.855041 5.884728 7.992672 28 H 6.894382 5.708338 4.495437 3.590890 5.896812 29 H 5.053711 4.036715 2.712724 2.113453 4.500375 11 12 13 14 15 11 H 0.000000 12 H 2.479399 0.000000 13 H 4.286177 2.469094 0.000000 14 O 6.023002 4.755913 2.395785 0.000000 15 H 6.982714 5.761852 3.371153 1.015898 0.000000 16 C 7.647701 7.051755 4.949223 2.787394 2.173217 17 O 8.139424 7.170613 4.843451 2.492466 1.550293 18 C 8.729721 8.384094 6.386545 4.278845 3.626336 19 C 8.692796 8.745470 7.025205 5.151328 4.687714 20 C 9.933120 10.098629 8.405349 6.506405 5.977002 21 C 11.075075 11.026460 9.145024 7.077769 6.389002 22 C 11.111992 10.751321 8.673165 6.478604 5.663966 23 C 10.021933 9.495078 7.346587 5.117952 4.282707 24 H 10.249820 9.460301 7.175039 4.895286 3.956398 25 H 12.095036 11.617689 9.458087 7.221638 6.339353 26 H 12.034691 12.067967 10.218536 8.161171 7.465704 27 H 10.105970 10.523539 9.016956 7.264733 6.830417 28 H 7.833962 8.111123 6.615892 4.992671 4.734804 29 H 6.058139 6.093139 4.607222 3.311567 3.373025 16 17 18 19 20 16 C 0.000000 17 O 1.259380 0.000000 18 C 1.491997 2.367748 0.000000 19 C 2.538938 3.642178 1.399976 0.000000 20 C 3.807356 4.781264 2.421998 1.389751 0.000000 21 C 4.290436 4.991042 2.799179 2.410679 1.391844 22 C 3.770796 4.158974 2.422217 2.782856 2.409981 23 C 2.485030 2.775592 1.400391 2.410776 2.780709 24 H 2.655386 2.433147 2.141948 3.386381 3.862422 25 H 4.628605 4.800408 3.401771 3.866154 3.392567 26 H 5.373812 6.049041 3.882627 3.392231 2.149805 27 H 4.680531 5.738477 3.400760 2.144299 1.083177 28 H 2.777036 4.002428 2.161520 1.081615 2.133811 29 H 2.181836 3.301588 2.757991 2.688004 4.012033 21 22 23 24 25 21 C 0.000000 22 C 1.393350 0.000000 23 C 2.409081 1.387612 0.000000 24 H 3.393780 2.150610 1.081776 0.000000 25 H 2.151135 1.083302 2.143974 2.478361 0.000000 26 H 1.083448 2.151761 3.391034 4.290605 2.479654 27 H 2.150244 3.393035 3.863855 4.945546 4.289542 28 H 3.382754 3.864230 3.398735 4.288983 4.947525 29 H 5.042043 5.083575 4.122314 4.628705 6.104782 26 27 28 29 26 H 0.000000 27 H 2.478043 0.000000 28 H 4.274074 2.449395 0.000000 29 H 6.043270 4.463243 2.064893 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.002040 -0.093523 -0.025859 2 6 0 1.210285 -0.749026 -0.109790 3 6 0 2.525504 -0.088223 -0.025652 4 6 0 3.669000 -0.859465 0.221043 5 6 0 4.917480 -0.258755 0.315623 6 6 0 5.045252 1.118083 0.156561 7 6 0 3.915918 1.892630 -0.099194 8 6 0 2.666096 1.296421 -0.189138 9 1 0 1.803425 1.911647 -0.407688 10 1 0 4.010531 2.963010 -0.234969 11 1 0 6.019823 1.585862 0.227021 12 1 0 5.792074 -0.866382 0.513463 13 1 0 3.569689 -1.928989 0.345244 14 8 0 1.255231 -2.066502 -0.258214 15 1 0 0.284499 -2.365712 -0.272394 16 6 0 -1.232484 -0.818751 -0.103442 17 8 0 -1.237095 -2.071515 -0.232280 18 6 0 -2.540768 -0.106894 -0.015646 19 6 0 -2.659078 1.280785 -0.158060 20 6 0 -3.903745 1.894144 -0.080585 21 6 0 -5.045654 1.131776 0.147601 22 6 0 -4.939259 -0.250114 0.290729 23 6 0 -3.697968 -0.864271 0.204270 24 1 0 -3.605258 -1.936886 0.309827 25 1 0 -5.825513 -0.847149 0.468627 26 1 0 -6.014829 1.611858 0.211473 27 1 0 -3.982068 2.967757 -0.200973 28 1 0 -1.786934 1.891235 -0.349382 29 1 0 -0.006241 0.968993 0.142945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3244127 0.2013457 0.1757782 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.5973615647 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.19D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.34D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123060/Gau-1405338.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000002 0.000002 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= 16161123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2190 1286. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1787 641. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -729.501503661 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 -0.000017994 -0.000039713 0.000183691 2 6 -0.000293617 0.000121840 -0.000076969 3 6 0.000004704 -0.000045821 0.000019938 4 6 0.000090700 0.000024280 0.000020543 5 6 0.000079941 -0.000041700 -0.000139218 6 6 -0.000074263 -0.000001273 -0.000025663 7 6 -0.000081084 0.000026138 0.000043295 8 6 0.000034184 0.000040230 0.000193800 9 1 -0.000051005 -0.000010206 -0.000029072 10 1 0.000024355 -0.000004394 -0.000001498 11 1 0.000016304 -0.000002187 0.000004380 12 1 -0.000001117 0.000003816 0.000014801 13 1 -0.000021364 -0.000037751 -0.000075536 14 8 0.000119798 -0.000058772 -0.000245784 15 1 0.000086215 0.000036635 -0.000040524 16 6 -0.000479397 -0.000032801 0.000299514 17 8 0.000484305 -0.000044536 -0.000154012 18 6 -0.000045719 0.000021069 -0.000056393 19 6 -0.000151516 0.000034171 -0.000106332 20 6 -0.000089076 0.000011725 0.000032275 21 6 -0.000028374 -0.000005660 0.000081028 22 6 0.000178132 -0.000048257 -0.000010676 23 6 0.000054551 0.000070954 -0.000022117 24 1 0.000037337 -0.000041373 0.000083156 25 1 -0.000016439 0.000010918 0.000001633 26 1 0.000007484 0.000004626 -0.000016488 27 1 0.000016056 -0.000011460 -0.000020970 28 1 0.000031729 -0.000026207 0.000118604 29 1 0.000085172 0.000045708 -0.000075406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484305 RMS 0.000110486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499408 RMS 0.000096786 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 1 2 3 4 5 DE= -1.24D-05 DEPred=-1.23D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 2.5227D-01 3.7737D-02 Trust test= 1.01D+00 RLast= 1.26D-02 DXMaxT set to 1.50D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00517 0.01075 0.01492 0.01719 0.01783 Eigenvalues --- 0.01840 0.02019 0.02049 0.02102 0.02125 Eigenvalues --- 0.02153 0.02158 0.02172 0.02175 0.02196 Eigenvalues --- 0.02198 0.02203 0.02205 0.02210 0.02213 Eigenvalues --- 0.02218 0.02226 0.02228 0.02230 0.02556 Eigenvalues --- 0.11112 0.14423 0.15955 0.15992 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.17054 0.21773 0.21979 Eigenvalues --- 0.22000 0.22001 0.22592 0.23437 0.23499 Eigenvalues --- 0.24264 0.24860 0.24999 0.25176 0.31005 Eigenvalues --- 0.33210 0.35011 0.35507 0.35565 0.35579 Eigenvalues --- 0.35581 0.35591 0.35594 0.35745 0.35752 Eigenvalues --- 0.35835 0.36029 0.36587 0.37722 0.41991 Eigenvalues --- 0.42164 0.42559 0.42664 0.44659 0.45377 Eigenvalues --- 0.46067 0.46405 0.46893 0.47164 0.47269 Eigenvalues --- 0.47584 0.47706 0.47919 0.55074 0.72636 Eigenvalues --- 0.83162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.86902516D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00884 -0.38914 -0.23575 -0.34321 -0.04074 Iteration 1 RMS(Cart)= 0.00744457 RMS(Int)= 0.00001439 Iteration 2 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60247 -0.00034 0.00025 -0.00104 -0.00079 2.60168 R2 2.70965 -0.00012 -0.00032 0.00021 -0.00011 2.70954 R3 2.03311 0.00011 0.00003 0.00052 0.00055 2.03366 R4 2.78601 0.00003 -0.00073 0.00080 0.00007 2.78608 R5 2.50686 -0.00032 0.00021 -0.00139 -0.00119 2.50567 R6 2.64781 -0.00011 -0.00053 -0.00006 -0.00059 2.64722 R7 2.64813 -0.00010 -0.00009 -0.00037 -0.00046 2.64768 R8 2.62427 -0.00003 0.00001 -0.00013 -0.00012 2.62415 R9 2.04333 -0.00002 0.00003 -0.00012 -0.00009 2.04324 R10 2.63026 -0.00010 -0.00015 -0.00028 -0.00044 2.62982 R11 2.04690 0.00002 -0.00003 0.00011 0.00008 2.04698 R12 2.63258 -0.00010 -0.00028 -0.00017 -0.00046 2.63212 R13 2.04717 0.00002 0.00004 0.00005 0.00009 2.04726 R14 2.62230 -0.00006 -0.00001 -0.00022 -0.00023 2.62207 R15 2.04676 0.00002 0.00003 0.00009 0.00013 2.04689 R16 2.04446 0.00003 -0.00010 0.00022 0.00012 2.04458 R17 1.91977 -0.00003 0.00029 -0.00016 0.00013 1.91990 R18 2.37988 -0.00050 0.00035 -0.00149 -0.00114 2.37874 R19 2.81947 -0.00008 -0.00097 0.00035 -0.00062 2.81884 R20 2.64557 -0.00013 -0.00001 -0.00059 -0.00060 2.64497 R21 2.64636 -0.00018 -0.00061 -0.00024 -0.00085 2.64550 R22 2.62625 -0.00005 -0.00005 -0.00017 -0.00022 2.62603 R23 2.04396 0.00009 -0.00004 0.00046 0.00043 2.04438 R24 2.63020 -0.00008 -0.00026 -0.00010 -0.00036 2.62984 R25 2.04691 0.00003 0.00004 0.00010 0.00015 2.04706 R26 2.63305 -0.00009 -0.00014 -0.00023 -0.00037 2.63269 R27 2.04742 0.00002 0.00003 0.00006 0.00009 2.04752 R28 2.62221 -0.00002 0.00001 -0.00010 -0.00009 2.62212 R29 2.04714 0.00002 -0.00004 0.00011 0.00007 2.04722 R30 2.04426 0.00001 0.00007 -0.00002 0.00005 2.04431 A1 2.10752 -0.00048 0.00102 -0.00302 -0.00199 2.10553 A2 2.07874 0.00026 -0.00049 0.00170 0.00120 2.07995 A3 2.09597 0.00022 -0.00057 0.00129 0.00071 2.09668 A4 2.17227 0.00021 0.00055 0.00051 0.00105 2.17332 A5 2.10512 -0.00036 0.00068 -0.00205 -0.00137 2.10376 A6 2.00568 0.00016 -0.00125 0.00160 0.00035 2.00603 A7 2.08448 0.00001 -0.00041 0.00040 -0.00000 2.08447 A8 2.12436 0.00004 0.00053 -0.00012 0.00041 2.12477 A9 2.07435 -0.00005 -0.00012 -0.00028 -0.00041 2.07394 A10 2.10318 0.00001 0.00004 0.00002 0.00006 2.10324 A11 2.08256 -0.00009 -0.00023 -0.00088 -0.00111 2.08145 A12 2.09742 0.00008 0.00019 0.00087 0.00106 2.09847 A13 2.09745 0.00003 0.00014 0.00014 0.00028 2.09773 A14 2.08942 -0.00001 -0.00005 -0.00008 -0.00013 2.08929 A15 2.09631 -0.00001 -0.00009 -0.00005 -0.00015 2.09617 A16 2.09041 -0.00003 -0.00019 -0.00010 -0.00029 2.09012 A17 2.09704 0.00002 0.00015 0.00007 0.00023 2.09727 A18 2.09573 0.00001 0.00003 0.00003 0.00006 2.09579 A19 2.09804 -0.00001 0.00002 -0.00012 -0.00010 2.09794 A20 2.09631 -0.00000 -0.00012 0.00003 -0.00009 2.09622 A21 2.08881 0.00001 0.00010 0.00009 0.00018 2.08900 A22 2.10288 0.00005 0.00011 0.00035 0.00046 2.10334 A23 2.10071 -0.00008 -0.00009 -0.00078 -0.00087 2.09984 A24 2.07938 0.00003 -0.00002 0.00043 0.00041 2.07979 A25 1.83557 -0.00017 0.00029 -0.00256 -0.00226 1.83331 A26 2.10809 -0.00013 0.00039 -0.00011 0.00027 2.10836 A27 2.10651 0.00003 0.00104 -0.00102 0.00001 2.10652 A28 2.06851 0.00010 -0.00138 0.00112 -0.00027 2.06824 A29 2.14247 -0.00006 0.00048 -0.00068 -0.00020 2.14227 A30 2.06666 0.00002 -0.00040 0.00038 -0.00002 2.06664 A31 2.07399 0.00004 -0.00010 0.00031 0.00022 2.07420 A32 2.10306 0.00002 0.00010 0.00007 0.00017 2.10323 A33 2.10515 -0.00010 -0.00008 -0.00104 -0.00112 2.10403 A34 2.07479 0.00008 -0.00004 0.00096 0.00093 2.07572 A35 2.09691 -0.00003 0.00001 -0.00021 -0.00020 2.09671 A36 2.08980 0.00002 0.00006 0.00015 0.00021 2.09001 A37 2.09648 0.00001 -0.00007 0.00006 -0.00001 2.09647 A38 2.09143 -0.00002 -0.00021 0.00006 -0.00015 2.09128 A39 2.09538 0.00000 0.00004 -0.00006 -0.00002 2.09536 A40 2.09637 0.00002 0.00017 0.00000 0.00018 2.09655 A41 2.09540 0.00003 0.00018 0.00012 0.00030 2.09570 A42 2.09554 -0.00000 -0.00003 -0.00001 -0.00004 2.09550 A43 2.09225 -0.00002 -0.00016 -0.00011 -0.00027 2.09198 A44 2.10554 -0.00004 0.00001 -0.00035 -0.00034 2.10520 A45 2.07231 -0.00008 0.00001 -0.00104 -0.00103 2.07128 A46 2.10533 0.00012 -0.00002 0.00139 0.00137 2.10670 D1 -3.12968 -0.00002 0.00117 -0.00213 -0.00096 -3.13064 D2 -0.00531 0.00000 -0.00035 0.00192 0.00157 -0.00374 D3 -0.03496 -0.00004 0.00016 -0.00298 -0.00282 -0.03778 D4 3.08941 -0.00002 -0.00137 0.00107 -0.00029 3.08912 D5 0.01636 -0.00000 -0.00008 -0.00067 -0.00075 0.01561 D6 -3.13902 -0.00001 0.00124 -0.00097 0.00028 -3.13874 D7 -3.07790 0.00002 0.00094 0.00018 0.00112 -3.07678 D8 0.04991 0.00001 0.00227 -0.00012 0.00215 0.05206 D9 2.85702 0.00000 -0.00152 0.00183 0.00032 2.85733 D10 -0.28708 0.00001 -0.00248 0.00283 0.00036 -0.28672 D11 -0.26823 -0.00002 -0.00009 -0.00198 -0.00207 -0.27030 D12 2.87086 -0.00001 -0.00105 -0.00098 -0.00203 2.86883 D13 -0.01134 -0.00005 0.00108 -0.00331 -0.00223 -0.01357 D14 3.11460 -0.00002 -0.00029 0.00037 0.00008 3.11467 D15 -3.13231 0.00000 -0.00049 0.00077 0.00028 -3.13203 D16 0.00097 0.00001 -0.00013 0.00128 0.00115 0.00212 D17 0.01171 0.00000 0.00044 -0.00020 0.00024 0.01195 D18 -3.13819 0.00001 0.00080 0.00031 0.00111 -3.13708 D19 3.13680 -0.00000 0.00042 -0.00079 -0.00037 3.13643 D20 -0.02709 -0.00001 0.00026 -0.00080 -0.00054 -0.02763 D21 -0.00728 -0.00000 -0.00053 0.00021 -0.00033 -0.00761 D22 3.11201 -0.00000 -0.00069 0.00020 -0.00049 3.11152 D23 -0.00770 -0.00000 -0.00013 0.00008 -0.00004 -0.00774 D24 3.13426 0.00000 0.00014 0.00007 0.00022 3.13448 D25 -3.14091 -0.00001 -0.00049 -0.00043 -0.00091 3.14136 D26 0.00105 -0.00001 -0.00022 -0.00043 -0.00065 0.00040 D27 -0.00092 -0.00000 -0.00010 0.00002 -0.00007 -0.00099 D28 -3.13790 0.00000 0.00028 -0.00018 0.00011 -3.13780 D29 3.14031 -0.00000 -0.00037 0.00003 -0.00034 3.13997 D30 0.00332 -0.00000 0.00001 -0.00017 -0.00016 0.00316 D31 0.00534 -0.00000 0.00000 -0.00002 -0.00001 0.00533 D32 -3.12957 0.00000 0.00032 -0.00016 0.00017 -3.12940 D33 -3.14085 -0.00000 -0.00038 0.00018 -0.00019 -3.14104 D34 0.00742 0.00000 -0.00006 0.00004 -0.00001 0.00741 D35 -0.00118 0.00000 0.00032 -0.00010 0.00022 -0.00096 D36 -3.12074 0.00000 0.00047 -0.00008 0.00040 -3.12034 D37 3.13376 0.00000 -0.00000 0.00004 0.00004 3.13380 D38 0.01420 0.00000 0.00015 0.00006 0.00022 0.01442 D39 0.25795 0.00006 0.00813 0.00203 0.01016 0.26812 D40 -2.89591 0.00006 0.00671 0.00312 0.00983 -2.88608 D41 -2.89712 0.00005 0.00945 0.00173 0.01118 -2.88594 D42 0.23220 0.00005 0.00802 0.00282 0.01084 0.24305 D43 3.13064 -0.00001 -0.00073 0.00015 -0.00058 3.13006 D44 0.01008 0.00001 0.00001 0.00056 0.00057 0.01065 D45 0.00137 -0.00001 0.00070 -0.00094 -0.00024 0.00112 D46 -3.11920 0.00001 0.00144 -0.00053 0.00091 -3.11829 D47 -3.13901 0.00000 0.00045 -0.00035 0.00010 -3.13891 D48 0.00723 -0.00001 0.00035 -0.00140 -0.00105 0.00618 D49 -0.00920 -0.00000 -0.00092 0.00069 -0.00023 -0.00942 D50 3.13704 -0.00001 -0.00101 -0.00036 -0.00137 3.13567 D51 0.00641 0.00001 -0.00011 0.00065 0.00055 0.00695 D52 -3.13252 0.00001 0.00017 0.00043 0.00059 -3.13192 D53 3.12733 -0.00001 -0.00084 0.00023 -0.00061 3.12671 D54 -0.01159 -0.00001 -0.00057 -0.00000 -0.00057 -0.01216 D55 -0.00642 -0.00000 -0.00028 -0.00009 -0.00037 -0.00679 D56 3.13756 -0.00001 0.00017 -0.00048 -0.00031 3.13725 D57 3.13249 -0.00000 -0.00055 0.00013 -0.00042 3.13207 D58 -0.00672 -0.00000 -0.00010 -0.00026 -0.00036 -0.00708 D59 -0.00137 -0.00000 0.00006 -0.00016 -0.00010 -0.00147 D60 3.14139 0.00000 0.00044 -0.00015 0.00029 -3.14150 D61 3.13784 -0.00000 -0.00039 0.00023 -0.00016 3.13768 D62 -0.00259 0.00000 -0.00001 0.00024 0.00023 -0.00236 D63 0.00925 0.00000 0.00054 -0.00015 0.00040 0.00965 D64 -3.13708 0.00002 0.00064 0.00091 0.00156 -3.13552 D65 -3.13350 0.00000 0.00016 -0.00015 0.00001 -3.13350 D66 0.00336 0.00001 0.00026 0.00091 0.00117 0.00452 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.031112 0.001800 NO RMS Displacement 0.007443 0.001200 NO Predicted change in Energy=-2.512613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008300 0.001397 0.002148 2 6 0 -0.003878 -0.008945 1.378851 3 6 0 1.213422 -0.000467 2.210571 4 6 0 1.117081 0.330311 3.568393 5 6 0 2.250853 0.356304 4.369774 6 6 0 3.495617 0.044033 3.831524 7 6 0 3.600811 -0.296286 2.484982 8 6 0 2.470716 -0.318233 1.680202 9 1 0 2.568730 -0.604224 0.641355 10 1 0 4.565153 -0.551331 2.062791 11 1 0 4.379358 0.061024 4.457935 12 1 0 2.162361 0.620277 5.416600 13 1 0 0.149589 0.572601 3.985915 14 8 0 -1.143751 -0.011097 2.056210 15 1 0 -1.871546 0.009403 1.347633 16 6 0 -1.244314 0.005416 -0.724566 17 8 0 -2.347909 0.016455 -0.119194 18 6 0 -1.250580 0.012957 -2.216201 19 6 0 -0.118659 -0.295379 -2.979569 20 6 0 -0.180414 -0.287301 -4.367808 21 6 0 -1.370521 0.036696 -5.012297 22 6 0 -2.503022 0.345284 -4.261895 23 6 0 -2.444643 0.327839 -2.875667 24 1 0 -3.319283 0.560294 -2.282988 25 1 0 -3.431529 0.597978 -4.759538 26 1 0 -1.416183 0.046536 -6.094788 27 1 0 0.700714 -0.536641 -4.946503 28 1 0 0.812559 -0.563659 -2.498701 29 1 0 0.928504 0.052231 -0.525057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376749 0.000000 3 C 2.523834 1.474330 0.000000 4 C 3.754033 2.483090 1.400848 0.000000 5 C 4.930100 3.763355 2.421923 1.388642 0.000000 6 C 5.190700 4.273743 2.799622 2.410109 1.391641 7 C 4.390759 3.781518 2.421247 2.781244 2.408465 8 C 3.010573 2.511989 1.401090 2.412094 2.781571 9 H 2.723316 2.741637 2.159588 3.398263 3.863259 10 H 5.046606 4.651667 3.399910 3.864366 3.391453 11 H 6.253730 5.357090 3.882986 3.392086 2.150696 12 H 5.866095 4.625141 3.400652 2.143026 1.083216 13 H 4.027605 2.675543 2.147556 1.081236 2.146961 14 O 2.347035 1.325945 2.362246 2.741280 4.124427 15 H 2.298277 1.868019 3.203403 3.737198 5.123266 16 C 1.433827 2.441977 3.828254 4.910319 6.188022 17 O 2.342802 2.781953 4.255722 5.069808 6.435444 18 C 2.542532 3.805147 5.066339 6.258439 7.466793 19 C 2.998482 4.369331 5.366467 6.692858 7.749331 20 C 4.382863 5.756105 6.730536 8.065248 9.092340 21 C 5.196302 6.535792 7.671242 8.938826 10.061797 22 C 4.952167 6.179742 7.471567 8.626632 9.854195 23 C 3.784726 4.916471 6.273678 7.362866 8.633940 24 H 4.061628 4.972425 6.407179 7.346623 8.679129 25 H 5.894749 7.056697 8.397388 9.492941 10.756032 26 H 6.257540 7.606114 8.711832 9.993749 11.092799 27 H 5.028055 6.386315 7.195419 8.569038 9.486480 28 H 2.692089 4.001211 4.759738 6.140158 7.077497 29 H 1.076165 2.120837 2.750930 4.107216 5.079414 6 7 8 9 10 6 C 0.000000 7 C 1.392859 0.000000 8 C 2.410361 1.387540 0.000000 9 H 3.384750 2.135177 1.081943 0.000000 10 H 2.150995 1.083166 2.141815 2.451322 0.000000 11 H 1.083364 2.150895 3.391541 4.276355 2.479156 12 H 2.149906 3.391697 3.864783 4.946464 4.288835 13 H 3.391036 3.862473 3.390800 4.292231 4.945587 14 O 4.967747 4.772426 3.646929 4.016981 5.734412 15 H 5.914166 5.597652 4.367287 4.537777 6.500536 16 C 6.574678 5.819576 4.437241 4.095938 6.467552 17 O 7.053774 6.501293 5.154512 5.013683 7.271441 18 C 7.687804 6.762600 5.398119 4.809747 7.242302 19 C 7.718107 6.610279 5.330934 4.519794 6.886872 20 C 8.991776 7.826780 6.603626 5.722757 7.996420 21 C 10.094182 9.001901 7.724676 6.920423 9.253912 22 C 10.078583 9.120786 7.777329 7.118012 9.527049 23 C 8.964019 8.103926 6.733061 6.194522 8.619661 24 H 9.170422 8.447187 7.071264 6.676570 9.071154 25 H 11.049821 10.135906 8.783291 8.161988 10.574120 26 H 11.075082 9.944859 8.700087 7.853575 10.133111 27 H 9.230515 7.980934 6.862494 5.892216 8.004018 28 H 6.902161 5.716899 4.502549 3.598017 5.906718 29 H 5.056672 4.040177 2.716401 2.117025 4.504050 11 12 13 14 15 11 H 0.000000 12 H 2.479289 0.000000 13 H 4.286660 2.469896 0.000000 14 O 6.023140 4.756178 2.395244 0.000000 15 H 6.982152 5.762124 3.370862 1.015967 0.000000 16 C 7.647685 7.049639 4.945027 2.782643 2.165050 17 O 8.136843 7.166041 4.837221 2.486592 1.542255 18 C 8.731701 8.383117 6.382783 4.273815 3.617530 19 C 8.699176 8.748551 7.024480 5.146913 4.678695 20 C 9.940151 10.101829 8.404346 6.501717 5.967766 21 C 11.079125 11.026501 9.141430 7.072306 6.379693 22 C 11.112308 10.747776 8.666856 6.472486 5.654943 23 C 10.020973 9.490611 7.339704 5.111811 4.273886 24 H 10.244920 9.451755 7.164661 4.887542 3.947256 25 H 12.093804 11.612316 9.450291 7.215215 6.330679 26 H 12.039455 12.068439 10.215134 8.155754 7.456431 27 H 10.115982 10.529424 9.017885 7.260595 6.821351 28 H 7.842644 8.116382 6.616710 4.987954 4.725156 29 H 6.061245 6.094947 4.607208 3.310769 3.368840 16 17 18 19 20 16 C 0.000000 17 O 1.258777 0.000000 18 C 1.491668 2.366767 0.000000 19 C 2.538231 3.639855 1.399660 0.000000 20 C 3.806676 4.779229 2.421739 1.389635 0.000000 21 C 4.289702 4.989805 2.798768 2.410273 1.391652 22 C 3.769954 4.158625 2.421552 2.782084 2.409541 23 C 2.484348 2.775691 1.399941 2.410269 2.780578 24 H 2.653689 2.433379 2.140928 3.385468 3.862304 25 H 4.627747 4.800541 3.401081 3.865421 3.392185 26 H 5.373129 6.047871 3.882266 3.391911 2.149658 27 H 4.679926 5.736107 3.400610 2.144389 1.083256 28 H 2.775271 3.998393 2.160749 1.081840 2.134463 29 H 2.182460 3.301649 2.758607 2.691099 4.013940 21 22 23 24 25 21 C 0.000000 22 C 1.393157 0.000000 23 C 2.409085 1.387566 0.000000 24 H 3.394253 2.151415 1.081803 0.000000 25 H 2.150971 1.083341 2.143802 2.479379 0.000000 26 H 1.083499 2.151736 3.391107 4.291335 2.479637 27 H 2.150130 3.392698 3.863801 4.945498 4.289259 28 H 3.382962 3.863691 3.397976 4.287415 4.947027 29 H 5.041932 5.081850 4.120612 4.625164 6.102340 26 27 28 29 26 H 0.000000 27 H 2.477883 0.000000 28 H 4.274515 2.450505 0.000000 29 H 6.043136 4.466300 2.070756 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.001662 -0.089874 -0.024548 2 6 0 1.209108 -0.745784 -0.109946 3 6 0 2.525494 -0.087334 -0.024969 4 6 0 3.667564 -0.860846 0.219433 5 6 0 4.917020 -0.262483 0.315090 6 6 0 5.047413 1.114258 0.159380 7 6 0 3.919502 1.891146 -0.094231 8 6 0 2.668846 1.297149 -0.185312 9 1 0 1.806827 1.913856 -0.402562 10 1 0 4.015975 2.961730 -0.227613 11 1 0 6.022867 1.580194 0.230596 12 1 0 5.790635 -0.872219 0.510984 13 1 0 3.565487 -1.930469 0.340085 14 8 0 1.251333 -2.062107 -0.263700 15 1 0 0.279281 -2.357255 -0.277505 16 6 0 -1.231840 -0.816440 -0.104752 17 8 0 -1.235116 -2.068161 -0.237808 18 6 0 -2.540800 -0.106636 -0.016013 19 6 0 -2.662027 1.279589 -0.166785 20 6 0 -3.907276 1.891431 -0.088759 21 6 0 -5.046754 1.128705 0.149009 22 6 0 -4.937159 -0.251828 0.300685 23 6 0 -3.695298 -0.864571 0.213124 24 1 0 -3.599153 -1.936403 0.323712 25 1 0 -5.821631 -0.849375 0.485820 26 1 0 -6.016545 1.607557 0.213618 27 1 0 -3.988035 2.964125 -0.216238 28 1 0 -1.790923 1.889330 -0.366211 29 1 0 -0.007252 0.972178 0.148940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3270445 0.2012834 0.1758095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.8193107666 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.19D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.41D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123060/Gau-1405338.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000203 -0.000010 0.000023 Ang= -0.02 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= 16175052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1432 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1537 128. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -729.501503211 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 0.000143844 0.000142133 -0.000337573 2 6 0.000055794 -0.000212396 0.000401799 3 6 0.000079627 0.000028830 -0.000058851 4 6 -0.000059092 0.000016811 0.000087207 5 6 -0.000088137 0.000030561 0.000135259 6 6 0.000048833 0.000009679 0.000046973 7 6 0.000081764 -0.000054857 -0.000096720 8 6 0.000018847 -0.000019379 -0.000179757 9 1 0.000019205 0.000008713 -0.000017498 10 1 -0.000025309 -0.000000473 -0.000007159 11 1 -0.000020420 0.000007330 -0.000004765 12 1 -0.000005767 0.000003439 -0.000003322 13 1 0.000005438 0.000035482 0.000058933 14 8 0.000502487 0.000078438 0.000456021 15 1 -0.000706834 -0.000007155 -0.000081067 16 6 0.000421864 -0.000243033 -0.000314891 17 8 -0.000384683 0.000069047 0.000036811 18 6 0.000064259 0.000079079 -0.000012131 19 6 0.000204862 -0.000073914 0.000053206 20 6 0.000121741 -0.000035227 -0.000001795 21 6 -0.000035700 0.000016717 -0.000055218 22 6 -0.000154039 0.000030825 -0.000032555 23 6 -0.000111485 0.000017260 -0.000016729 24 1 -0.000036443 0.000032560 -0.000059939 25 1 0.000004620 0.000010831 -0.000005913 26 1 -0.000012382 0.000004607 0.000021197 27 1 -0.000016974 -0.000002539 0.000020064 28 1 -0.000023011 0.000011061 -0.000009645 29 1 -0.000092909 0.000015568 -0.000021942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706834 RMS 0.000154547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025390 RMS 0.000197281 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 1 2 3 4 5 6 DE= 4.50D-07 DEPred=-2.51D-06 R=-1.79D-01 Trust test=-1.79D-01 RLast= 2.28D-02 DXMaxT set to 7.50D-02 ITU= -1 1 1 -1 1 0 Eigenvalues --- 0.00238 0.01079 0.01569 0.01721 0.01789 Eigenvalues --- 0.01886 0.01997 0.02076 0.02106 0.02125 Eigenvalues --- 0.02156 0.02157 0.02169 0.02175 0.02196 Eigenvalues --- 0.02198 0.02203 0.02205 0.02211 0.02215 Eigenvalues --- 0.02219 0.02226 0.02229 0.02230 0.02556 Eigenvalues --- 0.11232 0.14287 0.15874 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16041 0.19975 0.21845 0.21999 Eigenvalues --- 0.22001 0.22051 0.22814 0.23465 0.23515 Eigenvalues --- 0.24546 0.24994 0.25059 0.29679 0.31596 Eigenvalues --- 0.33657 0.35138 0.35563 0.35571 0.35581 Eigenvalues --- 0.35588 0.35592 0.35615 0.35754 0.35758 Eigenvalues --- 0.35844 0.36044 0.36886 0.38706 0.41960 Eigenvalues --- 0.42153 0.42556 0.42681 0.43902 0.46061 Eigenvalues --- 0.46255 0.46432 0.47105 0.47185 0.47553 Eigenvalues --- 0.47603 0.47722 0.49903 0.60625 0.73601 Eigenvalues --- 1.00967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-9.68586313D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43507 0.06858 0.28647 0.00000 0.20988 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01185897 RMS(Int)= 0.00004032 Iteration 2 RMS(Cart)= 0.00007900 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60168 0.00074 0.00038 0.00010 0.00047 2.60215 R2 2.70954 0.00015 0.00020 -0.00078 -0.00059 2.70895 R3 2.03366 -0.00007 -0.00033 0.00054 0.00021 2.03387 R4 2.78608 0.00002 0.00025 -0.00084 -0.00059 2.78549 R5 2.50567 0.00037 0.00062 -0.00017 0.00046 2.50613 R6 2.64722 0.00018 0.00057 -0.00079 -0.00022 2.64700 R7 2.64768 0.00010 0.00031 -0.00030 0.00000 2.64768 R8 2.62415 0.00000 0.00007 -0.00007 -0.00000 2.62415 R9 2.04324 0.00003 0.00004 -0.00002 0.00002 2.04326 R10 2.62982 0.00012 0.00032 -0.00037 -0.00005 2.62977 R11 2.04698 -0.00000 -0.00003 0.00003 -0.00000 2.04698 R12 2.63212 0.00016 0.00039 -0.00047 -0.00008 2.63204 R13 2.04726 -0.00002 -0.00007 0.00008 0.00001 2.04727 R14 2.62207 0.00003 0.00014 -0.00019 -0.00004 2.62203 R15 2.04689 -0.00002 -0.00009 0.00011 0.00002 2.04691 R16 2.04458 0.00002 -0.00003 0.00004 0.00001 2.04459 R17 1.91990 0.00056 -0.00019 0.00100 0.00081 1.92071 R18 2.37874 0.00036 0.00056 -0.00003 0.00053 2.37928 R19 2.81884 0.00010 0.00074 -0.00172 -0.00098 2.81786 R20 2.64497 0.00012 0.00036 -0.00035 0.00001 2.64498 R21 2.64550 0.00023 0.00075 -0.00110 -0.00035 2.64516 R22 2.62603 0.00003 0.00015 -0.00020 -0.00005 2.62597 R23 2.04438 -0.00003 -0.00023 0.00038 0.00015 2.04453 R24 2.62984 0.00016 0.00033 -0.00035 -0.00003 2.62981 R25 2.04706 -0.00002 -0.00011 0.00014 0.00004 2.04709 R26 2.63269 0.00008 0.00028 -0.00035 -0.00007 2.63261 R27 2.04752 -0.00002 -0.00007 0.00008 0.00001 2.04752 R28 2.62212 0.00003 0.00005 0.00002 0.00007 2.62219 R29 2.04722 0.00000 -0.00003 0.00003 -0.00000 2.04722 R30 2.04431 0.00000 -0.00006 0.00011 0.00005 2.04437 A1 2.10553 0.00100 0.00086 0.00075 0.00161 2.10714 A2 2.07995 -0.00044 -0.00054 0.00020 -0.00034 2.07961 A3 2.09668 -0.00057 -0.00024 -0.00108 -0.00132 2.09536 A4 2.17332 -0.00067 -0.00087 0.00040 -0.00047 2.17285 A5 2.10376 0.00103 0.00055 0.00072 0.00127 2.10503 A6 2.00603 -0.00035 0.00030 -0.00112 -0.00082 2.00520 A7 2.08447 0.00004 0.00018 -0.00012 0.00006 2.08453 A8 2.12477 -0.00012 -0.00047 0.00039 -0.00008 2.12469 A9 2.07394 0.00008 0.00029 -0.00028 0.00002 2.07396 A10 2.10324 -0.00003 -0.00005 0.00003 -0.00003 2.10321 A11 2.08145 0.00008 0.00076 -0.00081 -0.00006 2.08139 A12 2.09847 -0.00005 -0.00071 0.00079 0.00008 2.09856 A13 2.09773 -0.00004 -0.00022 0.00027 0.00004 2.09777 A14 2.08929 0.00001 0.00010 -0.00015 -0.00005 2.08924 A15 2.09617 0.00003 0.00013 -0.00012 0.00000 2.09617 A16 2.09012 0.00006 0.00025 -0.00027 -0.00002 2.09009 A17 2.09727 -0.00004 -0.00020 0.00023 0.00003 2.09730 A18 2.09579 -0.00002 -0.00005 0.00005 -0.00001 2.09578 A19 2.09794 -0.00001 0.00005 -0.00008 -0.00003 2.09792 A20 2.09622 0.00002 0.00010 -0.00011 -0.00001 2.09622 A21 2.08900 -0.00001 -0.00015 0.00019 0.00004 2.08903 A22 2.10334 -0.00007 -0.00032 0.00034 0.00002 2.10336 A23 2.09984 0.00005 0.00055 -0.00073 -0.00018 2.09966 A24 2.07979 0.00002 -0.00023 0.00039 0.00016 2.07995 A25 1.83331 0.00084 0.00116 0.00112 0.00228 1.83559 A26 2.10836 0.00033 -0.00024 0.00069 0.00046 2.10881 A27 2.10652 -0.00029 -0.00049 0.00037 -0.00012 2.10639 A28 2.06824 -0.00004 0.00073 -0.00112 -0.00039 2.06785 A29 2.14227 -0.00014 -0.00013 -0.00054 -0.00068 2.14159 A30 2.06664 0.00011 0.00022 0.00026 0.00048 2.06712 A31 2.07420 0.00004 -0.00008 0.00026 0.00019 2.07439 A32 2.10323 -0.00005 -0.00014 0.00008 -0.00007 2.10316 A33 2.10403 0.00002 0.00068 -0.00118 -0.00050 2.10353 A34 2.07572 0.00003 -0.00051 0.00106 0.00054 2.07626 A35 2.09671 0.00001 0.00011 -0.00015 -0.00004 2.09667 A36 2.09001 -0.00001 -0.00015 0.00018 0.00003 2.09004 A37 2.09647 0.00001 0.00004 -0.00003 0.00001 2.09647 A38 2.09128 0.00006 0.00018 -0.00019 -0.00001 2.09126 A39 2.09536 -0.00002 -0.00000 -0.00001 -0.00001 2.09535 A40 2.09655 -0.00005 -0.00018 0.00020 0.00002 2.09657 A41 2.09570 -0.00005 -0.00025 0.00033 0.00008 2.09577 A42 2.09550 0.00002 0.00003 0.00002 0.00005 2.09556 A43 2.09198 0.00003 0.00022 -0.00035 -0.00013 2.09185 A44 2.10520 -0.00001 0.00019 -0.00034 -0.00015 2.10505 A45 2.07128 0.00008 0.00062 -0.00038 0.00024 2.07152 A46 2.10670 -0.00007 -0.00081 0.00073 -0.00009 2.10661 D1 -3.13064 0.00003 -0.00081 0.00106 0.00024 -3.13039 D2 -0.00374 -0.00003 -0.00204 0.00086 -0.00117 -0.00491 D3 -0.03778 0.00003 0.00109 -0.00205 -0.00096 -0.03874 D4 3.08912 -0.00002 -0.00013 -0.00224 -0.00238 3.08674 D5 0.01561 0.00006 -0.00143 0.00412 0.00269 0.01830 D6 -3.13874 -0.00003 -0.00024 -0.00142 -0.00166 -3.14039 D7 -3.07678 0.00005 -0.00335 0.00722 0.00387 -3.07291 D8 0.05206 -0.00003 -0.00215 0.00168 -0.00047 0.05159 D9 2.85733 -0.00002 0.00025 -0.00229 -0.00204 2.85529 D10 -0.28672 -0.00001 0.00063 -0.00286 -0.00223 -0.28895 D11 -0.27030 0.00003 0.00140 -0.00212 -0.00071 -0.27102 D12 2.86883 0.00003 0.00179 -0.00269 -0.00090 2.86793 D13 -0.01357 0.00004 -0.00019 -0.00017 -0.00036 -0.01393 D14 3.11467 -0.00001 -0.00131 -0.00034 -0.00165 3.11303 D15 -3.13203 -0.00000 0.00005 -0.00022 -0.00018 -3.13221 D16 0.00212 -0.00001 -0.00062 0.00064 0.00002 0.00214 D17 0.01195 -0.00001 -0.00033 0.00033 0.00000 0.01195 D18 -3.13708 -0.00002 -0.00100 0.00119 0.00020 -3.13688 D19 3.13643 0.00000 0.00004 0.00017 0.00021 3.13664 D20 -0.02763 0.00000 0.00020 -0.00013 0.00008 -0.02755 D21 -0.00761 0.00001 0.00043 -0.00040 0.00003 -0.00758 D22 3.11152 0.00001 0.00059 -0.00069 -0.00010 3.11142 D23 -0.00774 0.00000 0.00008 -0.00009 -0.00002 -0.00776 D24 3.13448 -0.00000 -0.00019 0.00025 0.00006 3.13454 D25 3.14136 0.00001 0.00074 -0.00095 -0.00021 3.14115 D26 0.00040 0.00000 0.00048 -0.00061 -0.00014 0.00026 D27 -0.00099 0.00000 0.00009 -0.00009 -0.00000 -0.00099 D28 -3.13780 -0.00000 -0.00018 0.00027 0.00009 -3.13770 D29 3.13997 0.00001 0.00036 -0.00043 -0.00007 3.13990 D30 0.00316 0.00000 0.00009 -0.00007 0.00002 0.00318 D31 0.00533 0.00000 0.00001 0.00002 0.00003 0.00536 D32 -3.12940 -0.00000 -0.00024 0.00031 0.00007 -3.12933 D33 -3.14104 0.00001 0.00027 -0.00034 -0.00006 -3.14111 D34 0.00741 0.00000 0.00003 -0.00005 -0.00002 0.00739 D35 -0.00096 -0.00001 -0.00027 0.00023 -0.00004 -0.00100 D36 -3.12034 -0.00001 -0.00044 0.00053 0.00009 -3.12025 D37 3.13380 -0.00000 -0.00002 -0.00006 -0.00009 3.13371 D38 0.01442 -0.00000 -0.00020 0.00024 0.00005 0.01446 D39 0.26812 0.00007 -0.01020 0.02954 0.01934 0.28745 D40 -2.88608 0.00007 -0.00942 0.02773 0.01830 -2.86778 D41 -2.88594 -0.00001 -0.00905 0.02414 0.01510 -2.87085 D42 0.24305 -0.00001 -0.00826 0.02233 0.01407 0.25711 D43 3.13006 -0.00000 0.00065 -0.00171 -0.00106 3.12900 D44 0.01065 0.00000 -0.00033 0.00062 0.00030 0.01095 D45 0.00112 -0.00000 -0.00013 0.00011 -0.00003 0.00110 D46 -3.11829 -0.00000 -0.00111 0.00244 0.00133 -3.11696 D47 -3.13891 -0.00000 -0.00026 0.00060 0.00034 -3.13857 D48 0.00618 0.00001 0.00047 -0.00006 0.00041 0.00660 D49 -0.00942 -0.00000 0.00049 -0.00114 -0.00065 -0.01008 D50 3.13567 0.00001 0.00122 -0.00181 -0.00058 3.13509 D51 0.00695 0.00001 -0.00028 0.00088 0.00061 0.00756 D52 -3.13192 0.00000 -0.00042 0.00113 0.00071 -3.13122 D53 3.12671 0.00000 0.00070 -0.00144 -0.00074 3.12597 D54 -0.01216 0.00000 0.00056 -0.00120 -0.00064 -0.01280 D55 -0.00679 -0.00000 0.00033 -0.00084 -0.00051 -0.00730 D56 3.13725 -0.00001 0.00011 -0.00043 -0.00032 3.13693 D57 3.13207 -0.00000 0.00047 -0.00108 -0.00061 3.13146 D58 -0.00708 -0.00000 0.00025 -0.00067 -0.00042 -0.00750 D59 -0.00147 -0.00000 0.00002 -0.00019 -0.00017 -0.00163 D60 -3.14150 -0.00001 -0.00036 0.00041 0.00004 -3.14146 D61 3.13768 -0.00000 0.00025 -0.00061 -0.00036 3.13732 D62 -0.00236 -0.00001 -0.00014 -0.00001 -0.00015 -0.00251 D63 0.00965 0.00000 -0.00044 0.00119 0.00075 0.01040 D64 -3.13552 -0.00001 -0.00118 0.00187 0.00068 -3.13484 D65 -3.13350 0.00001 -0.00006 0.00060 0.00054 -3.13295 D66 0.00452 -0.00000 -0.00080 0.00127 0.00047 0.00500 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.056481 0.001800 NO RMS Displacement 0.011860 0.001200 NO Predicted change in Energy=-4.754720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011141 -0.002480 0.003237 2 6 0 -0.005616 -0.015758 1.380162 3 6 0 1.212370 -0.001698 2.210246 4 6 0 1.116139 0.327947 3.568230 5 6 0 2.250775 0.358894 4.368210 6 6 0 3.496321 0.052744 3.828326 7 6 0 3.601457 -0.286440 2.481537 8 6 0 2.470491 -0.313286 1.678170 9 1 0 2.568361 -0.598388 0.639058 10 1 0 4.566473 -0.536816 2.058063 11 1 0 4.380738 0.073515 4.453680 12 1 0 2.162289 0.621897 5.415278 13 1 0 0.147966 0.565290 3.987042 14 8 0 -1.144289 -0.024656 2.059951 15 1 0 -1.875531 -0.005681 1.354272 16 6 0 -1.246269 -0.004044 -0.724380 17 8 0 -2.350944 0.002203 -0.120325 18 6 0 -1.251133 0.008807 -2.215466 19 6 0 -0.122054 -0.311357 -2.978182 20 6 0 -0.182017 -0.299082 -4.366440 21 6 0 -1.367130 0.041637 -5.011474 22 6 0 -2.496618 0.362170 -4.261609 23 6 0 -2.440398 0.339801 -2.875324 24 1 0 -3.313113 0.580869 -2.283195 25 1 0 -3.421288 0.627866 -4.759619 26 1 0 -1.411303 0.055017 -6.093992 27 1 0 0.696536 -0.558294 -4.944747 28 1 0 0.804700 -0.593273 -2.496315 29 1 0 0.925165 0.056066 -0.524281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376999 0.000000 3 C 2.523464 1.474017 0.000000 4 C 3.753547 2.482763 1.400731 0.000000 5 C 4.929487 3.762990 2.421800 1.388640 0.000000 6 C 5.190052 4.273378 2.799567 2.410114 1.391614 7 C 4.390156 3.781173 2.421242 2.781219 2.408388 8 C 3.010066 2.511660 1.401093 2.412006 2.781441 9 H 2.722720 2.741176 2.159487 3.398102 3.863137 10 H 5.046025 4.651348 3.399929 3.864352 3.391391 11 H 6.253064 5.356733 3.882938 3.392103 2.150696 12 H 5.865478 4.624779 3.400507 2.142994 1.083214 13 H 4.027205 2.675263 2.147425 1.081246 2.147019 14 O 2.348316 1.326186 2.361558 2.740214 4.123303 15 H 2.302446 1.870122 3.204347 3.736711 5.122806 16 C 1.433517 2.443042 3.828438 4.910977 6.188336 17 O 2.343068 2.784304 4.257791 5.072693 6.438167 18 C 2.541722 3.805319 5.065164 6.257553 7.465300 19 C 2.999428 4.369908 5.366225 6.693082 7.749131 20 C 4.383064 5.756285 6.729454 8.064574 9.090957 21 C 5.194995 6.535290 7.668699 8.936438 10.058248 22 C 4.949694 6.178794 7.468192 8.623199 9.849442 23 C 3.782137 4.915663 6.270754 7.359925 8.629962 24 H 4.058459 4.971487 6.403936 7.343121 8.674520 25 H 5.891625 7.055351 8.393221 9.488481 10.749972 26 H 6.256194 7.605520 8.709033 9.991046 11.088770 27 H 5.029143 6.386848 7.195124 8.569263 9.486204 28 H 2.694883 4.002150 4.761079 6.142015 7.079509 29 H 1.076277 2.120947 2.750176 4.105976 5.077934 6 7 8 9 10 6 C 0.000000 7 C 1.392817 0.000000 8 C 2.410285 1.387517 0.000000 9 H 3.384747 2.135259 1.081950 0.000000 10 H 2.150961 1.083178 2.141827 2.451493 0.000000 11 H 1.083371 2.150859 3.391477 4.276389 2.479108 12 H 2.149882 3.391624 3.864651 4.946339 4.288777 13 H 3.391073 3.862459 3.390709 4.292022 4.945583 14 O 4.966729 4.771621 3.646326 4.016450 5.733682 15 H 5.914487 5.598835 4.368917 4.539935 6.502064 16 C 6.574383 5.818771 4.436460 4.094338 6.466359 17 O 7.055842 6.502621 5.155613 5.013674 7.272315 18 C 7.685549 6.759929 5.395797 4.806821 7.239150 19 C 7.717108 6.608608 5.329438 4.517205 6.884540 20 C 8.989334 7.823658 6.601008 5.719192 7.992428 21 C 10.089367 8.996650 7.720404 6.915651 9.247735 22 C 10.072641 9.114671 7.772347 7.112890 9.520172 23 C 8.959127 8.098898 6.728868 6.190213 8.614117 24 H 9.165042 8.441929 7.066965 6.672476 9.065517 25 H 11.042503 10.128635 8.777469 8.156305 10.566059 26 H 11.069651 9.939017 8.695428 7.848479 10.126207 27 H 9.229245 7.978858 6.860756 5.889330 8.001014 28 H 6.903857 5.717955 4.503285 3.597372 5.907324 29 H 5.055298 4.039158 2.715740 2.117017 4.503236 11 12 13 14 15 11 H 0.000000 12 H 2.479296 0.000000 13 H 4.286718 2.469931 0.000000 14 O 6.022084 4.754967 2.394084 0.000000 15 H 6.982371 5.761043 3.369277 1.016395 0.000000 16 C 7.647321 7.050211 4.946264 2.786274 2.171812 17 O 8.138928 7.169114 4.840670 2.492056 1.549360 18 C 8.729242 8.381860 6.382653 4.276882 3.623963 19 C 8.698037 8.748678 7.025366 5.148781 4.683832 20 C 9.937407 10.100791 8.404563 6.503827 5.973325 21 C 11.073759 11.023187 9.140187 7.075245 6.386190 22 C 11.105746 10.743138 8.664602 6.476152 5.662082 23 C 10.015643 9.486748 7.337748 5.115629 4.281111 24 H 10.239054 9.447127 7.162066 4.892175 3.954978 25 H 12.085686 11.606244 9.447093 7.219213 6.338013 26 H 12.033348 12.064626 10.213665 8.158703 7.462964 27 H 10.114492 10.529549 9.018882 7.262176 6.826313 28 H 7.844430 8.118681 6.618722 4.988130 4.728205 29 H 6.059817 6.093358 4.606016 3.311708 3.372933 16 17 18 19 20 16 C 0.000000 17 O 1.259058 0.000000 18 C 1.491149 2.366271 0.000000 19 C 2.537307 3.637803 1.399665 0.000000 20 C 3.805822 4.777500 2.421672 1.389606 0.000000 21 C 4.289040 4.989266 2.798605 2.410206 1.391637 22 C 3.769545 4.159450 2.421321 2.781973 2.409486 23 C 2.484096 2.777047 1.399757 2.410250 2.780627 24 H 2.654029 2.436930 2.140934 3.385547 3.862380 25 H 4.627437 4.802097 3.400812 3.865308 3.392153 26 H 5.372472 6.047347 3.882107 3.391852 2.149644 27 H 4.679015 5.733789 3.400587 2.144398 1.083275 28 H 2.773701 3.994747 2.160516 1.081918 2.134836 29 H 2.181462 3.301359 2.756558 2.693195 4.014245 21 22 23 24 25 21 C 0.000000 22 C 1.393119 0.000000 23 C 2.409137 1.387605 0.000000 24 H 3.394277 2.151421 1.081832 0.000000 25 H 2.150967 1.083340 2.143757 2.479231 0.000000 26 H 1.083502 2.151716 3.391160 4.291337 2.479667 27 H 2.150137 3.392663 3.863863 4.945587 4.289257 28 H 3.383191 3.863655 3.397784 4.287238 4.946990 29 H 5.038821 5.076407 4.115206 4.618679 6.095629 26 27 28 29 26 H 0.000000 27 H 2.477882 0.000000 28 H 4.274837 2.451070 0.000000 29 H 6.039930 4.468806 2.079680 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.001323 -0.092493 -0.027068 2 6 0 1.209621 -0.747144 -0.114109 3 6 0 2.524781 -0.087482 -0.025075 4 6 0 3.667255 -0.860082 0.219644 5 6 0 4.915789 -0.260383 0.318878 6 6 0 5.044807 1.116828 0.166454 7 6 0 3.916440 1.892873 -0.087472 8 6 0 2.666711 1.297532 -0.182086 9 1 0 1.804220 1.913493 -0.399610 10 1 0 4.011862 2.963869 -0.218381 11 1 0 6.019575 1.583793 0.240378 12 1 0 5.789786 -0.869516 0.514937 13 1 0 3.566229 -1.930123 0.337544 14 8 0 1.254807 -2.063149 -0.271777 15 1 0 0.283688 -2.362751 -0.286787 16 6 0 -1.232401 -0.817660 -0.110908 17 8 0 -1.237109 -2.069431 -0.246088 18 6 0 -2.540338 -0.107586 -0.018059 19 6 0 -2.662686 1.276831 -0.183836 20 6 0 -3.907203 1.889672 -0.102538 21 6 0 -5.044544 1.129940 0.154202 22 6 0 -4.933646 -0.248704 0.320999 23 6 0 -3.692662 -0.862721 0.229410 24 1 0 -3.595823 -1.933323 0.351045 25 1 0 -5.816429 -0.843989 0.520888 26 1 0 -6.013731 1.609635 0.221633 27 1 0 -3.989115 2.960756 -0.242375 28 1 0 -1.793027 1.883498 -0.398765 29 1 0 -0.008301 0.968776 0.151785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3243175 0.2013759 0.1759118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.7880528499 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.20D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.55D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123060/Gau-1405338.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 -0.000010 -0.000093 Ang= 0.02 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= 16147200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2184. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2254 64. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2184. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2082 1293. Error on total polarization charges = 0.01665 SCF Done: E(RB3LYP) = -729.501506421 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.000385916 -0.000045769 -0.000042711 2 6 -0.000175136 -0.000055283 0.000000947 3 6 0.000201662 -0.000011100 -0.000061073 4 6 -0.000063469 0.000022722 0.000187984 5 6 -0.000106805 0.000040084 0.000165875 6 6 0.000061414 0.000012931 0.000077560 7 6 0.000100161 -0.000058326 -0.000139453 8 6 0.000028419 -0.000034078 -0.000204696 9 1 0.000034061 0.000004680 -0.000006459 10 1 -0.000034478 0.000001878 -0.000007906 11 1 -0.000026138 0.000009472 -0.000004892 12 1 -0.000003288 0.000005442 -0.000001460 13 1 0.000028114 0.000044488 0.000068472 14 8 -0.000335571 0.000032790 -0.000291822 15 1 0.000206325 -0.000037717 0.000107895 16 6 -0.000394003 0.000254366 0.000254456 17 8 0.000067474 -0.000091042 0.000209141 18 6 0.000251152 -0.000099964 -0.000202704 19 6 0.000211018 -0.000084224 0.000092761 20 6 0.000171937 -0.000037237 -0.000025276 21 6 -0.000034997 0.000014722 -0.000070972 22 6 -0.000191389 0.000046631 -0.000014546 23 6 -0.000216105 0.000027127 -0.000073202 24 1 -0.000024450 0.000029603 -0.000050582 25 1 0.000006081 0.000011660 -0.000016001 26 1 -0.000014767 0.000005813 0.000024153 27 1 -0.000024350 0.000001344 0.000022169 28 1 -0.000016908 0.000033061 -0.000013758 29 1 -0.000091879 -0.000044071 0.000016103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394003 RMS 0.000123530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371910 RMS 0.000099789 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 1 2 3 4 5 6 7 DE= -3.21D-06 DEPred=-4.75D-06 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 1.2613D-01 1.0424D-01 Trust test= 6.75D-01 RLast= 3.47D-02 DXMaxT set to 1.04D-01 ITU= 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00220 0.01083 0.01619 0.01722 0.01789 Eigenvalues --- 0.01972 0.02070 0.02104 0.02108 0.02151 Eigenvalues --- 0.02156 0.02166 0.02174 0.02195 0.02198 Eigenvalues --- 0.02202 0.02204 0.02210 0.02215 0.02218 Eigenvalues --- 0.02226 0.02226 0.02229 0.02262 0.02556 Eigenvalues --- 0.11230 0.14827 0.15849 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16050 0.20200 0.21885 0.21999 Eigenvalues --- 0.22001 0.22083 0.22970 0.23460 0.23584 Eigenvalues --- 0.24733 0.24994 0.25054 0.29260 0.32794 Eigenvalues --- 0.34410 0.35499 0.35566 0.35573 0.35581 Eigenvalues --- 0.35589 0.35593 0.35733 0.35750 0.35805 Eigenvalues --- 0.35922 0.36482 0.36923 0.39423 0.42145 Eigenvalues --- 0.42349 0.42557 0.42690 0.45430 0.46067 Eigenvalues --- 0.46374 0.46573 0.47107 0.47183 0.47536 Eigenvalues --- 0.47629 0.47715 0.56718 0.60452 0.74906 Eigenvalues --- 1.04871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.29438377D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67815 0.23824 0.53263 -0.21314 -0.08206 RFO-DIIS coefs: -0.04992 -0.10390 Iteration 1 RMS(Cart)= 0.00194538 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60215 -0.00011 0.00007 -0.00006 0.00001 2.60216 R2 2.70895 0.00011 -0.00000 0.00015 0.00014 2.70910 R3 2.03387 -0.00009 -0.00010 -0.00007 -0.00017 2.03370 R4 2.78549 0.00022 -0.00016 0.00042 0.00027 2.78576 R5 2.50613 0.00002 0.00026 -0.00009 0.00017 2.50630 R6 2.64700 0.00031 0.00007 0.00032 0.00039 2.64739 R7 2.64768 0.00013 0.00010 0.00009 0.00019 2.64787 R8 2.62415 0.00001 0.00005 -0.00002 0.00003 2.62418 R9 2.04326 0.00001 0.00001 0.00001 0.00002 2.04328 R10 2.62977 0.00014 0.00009 0.00010 0.00019 2.62996 R11 2.04698 0.00000 -0.00003 0.00002 -0.00001 2.04697 R12 2.63204 0.00021 0.00006 0.00020 0.00025 2.63230 R13 2.04727 -0.00002 -0.00002 -0.00003 -0.00004 2.04723 R14 2.62203 0.00004 0.00007 0.00000 0.00007 2.62210 R15 2.04691 -0.00003 -0.00003 -0.00002 -0.00005 2.04686 R16 2.04459 0.00001 -0.00005 0.00005 -0.00000 2.04459 R17 1.92071 -0.00022 -0.00025 -0.00001 -0.00026 1.92045 R18 2.37928 0.00004 0.00045 -0.00025 0.00021 2.37948 R19 2.81786 0.00033 -0.00009 0.00060 0.00051 2.81837 R20 2.64498 0.00012 0.00013 0.00006 0.00019 2.64518 R21 2.64516 0.00034 0.00011 0.00035 0.00046 2.64561 R22 2.62597 0.00006 0.00005 0.00003 0.00008 2.62606 R23 2.04453 -0.00003 -0.00010 0.00001 -0.00009 2.04444 R24 2.62981 0.00019 0.00004 0.00019 0.00023 2.63004 R25 2.04709 -0.00003 -0.00003 -0.00003 -0.00006 2.04703 R26 2.63261 0.00011 0.00008 0.00007 0.00016 2.63277 R27 2.04752 -0.00002 -0.00002 -0.00002 -0.00004 2.04748 R28 2.62219 0.00003 0.00003 0.00001 0.00004 2.62223 R29 2.04722 0.00000 -0.00003 0.00003 -0.00000 2.04721 R30 2.04437 -0.00000 -0.00001 -0.00000 -0.00002 2.04435 A1 2.10714 -0.00036 0.00045 -0.00078 -0.00033 2.10681 A2 2.07961 0.00021 -0.00035 0.00055 0.00020 2.07980 A3 2.09536 0.00015 -0.00007 0.00022 0.00015 2.09550 A4 2.17285 -0.00001 0.00015 -0.00033 -0.00019 2.17266 A5 2.10503 -0.00034 -0.00018 -0.00024 -0.00042 2.10461 A6 2.00520 0.00035 0.00004 0.00057 0.00061 2.00581 A7 2.08453 0.00007 0.00002 0.00013 0.00016 2.08469 A8 2.12469 -0.00013 -0.00008 -0.00025 -0.00032 2.12437 A9 2.07396 0.00006 0.00005 0.00011 0.00017 2.07412 A10 2.10321 -0.00002 0.00001 -0.00004 -0.00003 2.10318 A11 2.08139 0.00009 0.00029 0.00012 0.00040 2.08179 A12 2.09856 -0.00007 -0.00029 -0.00008 -0.00037 2.09819 A13 2.09777 -0.00005 -0.00004 -0.00010 -0.00014 2.09763 A14 2.08924 0.00002 0.00003 0.00003 0.00006 2.08930 A15 2.09617 0.00003 0.00001 0.00007 0.00008 2.09626 A16 2.09009 0.00007 0.00002 0.00015 0.00017 2.09026 A17 2.09730 -0.00005 -0.00002 -0.00012 -0.00013 2.09716 A18 2.09578 -0.00002 -0.00000 -0.00003 -0.00003 2.09575 A19 2.09792 0.00000 0.00004 -0.00002 0.00002 2.09794 A20 2.09622 0.00002 -0.00001 0.00008 0.00007 2.09629 A21 2.08903 -0.00002 -0.00004 -0.00005 -0.00009 2.08894 A22 2.10336 -0.00006 -0.00009 -0.00009 -0.00018 2.10318 A23 2.09966 0.00006 0.00022 0.00005 0.00027 2.09993 A24 2.07995 -0.00000 -0.00014 0.00004 -0.00009 2.07986 A25 1.83559 -0.00013 -0.00087 0.00065 -0.00022 1.83537 A26 2.10881 -0.00014 0.00018 -0.00037 -0.00020 2.10862 A27 2.10639 -0.00023 0.00004 -0.00050 -0.00046 2.10593 A28 2.06785 0.00037 -0.00018 0.00088 0.00069 2.06855 A29 2.14159 -0.00015 0.00006 -0.00033 -0.00028 2.14132 A30 2.06712 0.00011 0.00002 0.00020 0.00022 2.06734 A31 2.07439 0.00005 -0.00008 0.00014 0.00006 2.07445 A32 2.10316 -0.00006 -0.00002 -0.00011 -0.00013 2.10303 A33 2.10353 0.00003 0.00031 -0.00007 0.00023 2.10376 A34 2.07626 0.00003 -0.00028 0.00019 -0.00009 2.07617 A35 2.09667 0.00000 0.00007 -0.00004 0.00003 2.09670 A36 2.09004 -0.00001 -0.00006 0.00001 -0.00006 2.08998 A37 2.09647 0.00001 -0.00000 0.00003 0.00003 2.09650 A38 2.09126 0.00008 -0.00002 0.00018 0.00016 2.09143 A39 2.09535 -0.00003 0.00002 -0.00004 -0.00002 2.09533 A40 2.09657 -0.00006 -0.00000 -0.00014 -0.00014 2.09643 A41 2.09577 -0.00006 -0.00004 -0.00012 -0.00016 2.09562 A42 2.09556 0.00001 0.00001 0.00002 0.00002 2.09558 A43 2.09185 0.00004 0.00004 0.00010 0.00014 2.09199 A44 2.10505 -0.00002 0.00009 -0.00006 0.00004 2.10508 A45 2.07152 0.00007 0.00031 0.00002 0.00033 2.07185 A46 2.10661 -0.00005 -0.00040 0.00004 -0.00037 2.10625 D1 -3.13039 0.00004 0.00015 0.00056 0.00071 -3.12968 D2 -0.00491 0.00003 0.00036 0.00019 0.00055 -0.00436 D3 -0.03874 0.00003 0.00070 0.00031 0.00101 -0.03773 D4 3.08674 0.00002 0.00091 -0.00007 0.00085 3.08759 D5 0.01830 -0.00006 -0.00095 -0.00034 -0.00129 0.01701 D6 -3.14039 0.00004 0.00136 -0.00010 0.00126 -3.13914 D7 -3.07291 -0.00005 -0.00150 -0.00009 -0.00159 -3.07450 D8 0.05159 0.00004 0.00081 0.00015 0.00096 0.05254 D9 2.85529 -0.00001 -0.00006 0.00015 0.00009 2.85538 D10 -0.28895 0.00000 -0.00019 0.00053 0.00035 -0.28860 D11 -0.27102 0.00001 -0.00025 0.00051 0.00025 -0.27076 D12 2.86793 0.00001 -0.00038 0.00089 0.00051 2.86844 D13 -0.01393 0.00004 0.00053 0.00037 0.00090 -0.01303 D14 3.11303 0.00003 0.00072 0.00003 0.00075 3.11377 D15 -3.13221 0.00000 -0.00010 0.00018 0.00007 -3.13214 D16 0.00214 -0.00001 -0.00032 -0.00003 -0.00035 0.00179 D17 0.01195 -0.00000 0.00002 -0.00020 -0.00018 0.01178 D18 -3.13688 -0.00002 -0.00019 -0.00040 -0.00060 -3.13748 D19 3.13664 -0.00000 0.00010 -0.00013 -0.00003 3.13661 D20 -0.02755 0.00000 0.00016 -0.00010 0.00006 -0.02749 D21 -0.00758 0.00001 -0.00003 0.00025 0.00023 -0.00735 D22 3.11142 0.00001 0.00003 0.00028 0.00031 3.11173 D23 -0.00776 0.00000 -0.00003 0.00008 0.00005 -0.00771 D24 3.13454 -0.00001 -0.00004 -0.00012 -0.00015 3.13439 D25 3.14115 0.00002 0.00019 0.00028 0.00047 -3.14156 D26 0.00026 0.00001 0.00018 0.00009 0.00027 0.00053 D27 -0.00099 0.00000 0.00004 -0.00000 0.00003 -0.00096 D28 -3.13770 -0.00001 0.00003 -0.00017 -0.00013 -3.13784 D29 3.13990 0.00001 0.00005 0.00019 0.00024 3.14013 D30 0.00318 0.00000 0.00004 0.00003 0.00007 0.00325 D31 0.00536 0.00000 -0.00004 0.00006 0.00002 0.00538 D32 -3.12933 -0.00000 -0.00002 -0.00011 -0.00013 -3.12946 D33 -3.14111 0.00001 -0.00004 0.00022 0.00018 -3.14093 D34 0.00739 0.00000 -0.00001 0.00005 0.00004 0.00743 D35 -0.00100 -0.00001 0.00004 -0.00019 -0.00015 -0.00115 D36 -3.12025 -0.00001 -0.00002 -0.00021 -0.00024 -3.12049 D37 3.13371 0.00000 0.00002 -0.00002 -0.00000 3.13371 D38 0.01446 -0.00000 -0.00005 -0.00005 -0.00009 0.01437 D39 0.28745 -0.00006 -0.00377 -0.00016 -0.00393 0.28353 D40 -2.86778 -0.00004 -0.00372 0.00022 -0.00350 -2.87127 D41 -2.87085 0.00003 -0.00150 0.00006 -0.00144 -2.87229 D42 0.25711 0.00004 -0.00145 0.00044 -0.00101 0.25610 D43 3.12900 0.00001 0.00017 0.00020 0.00037 3.12936 D44 0.01095 -0.00000 -0.00013 0.00000 -0.00013 0.01082 D45 0.00110 -0.00000 0.00012 -0.00018 -0.00007 0.00103 D46 -3.11696 -0.00002 -0.00019 -0.00038 -0.00056 -3.11752 D47 -3.13857 -0.00001 -0.00001 -0.00027 -0.00028 -3.13885 D48 0.00660 0.00001 0.00024 -0.00007 0.00017 0.00677 D49 -0.01008 -0.00000 0.00004 0.00009 0.00013 -0.00994 D50 3.13509 0.00001 0.00029 0.00029 0.00058 3.13567 D51 0.00756 0.00000 -0.00021 0.00016 -0.00005 0.00750 D52 -3.13122 -0.00000 -0.00019 0.00005 -0.00013 -3.13135 D53 3.12597 0.00002 0.00010 0.00034 0.00044 3.12641 D54 -0.01280 0.00001 0.00012 0.00024 0.00036 -0.01244 D55 -0.00730 -0.00000 0.00014 -0.00004 0.00011 -0.00720 D56 3.13693 -0.00000 0.00014 -0.00018 -0.00004 3.13689 D57 3.13146 0.00000 0.00012 0.00006 0.00019 3.13164 D58 -0.00750 -0.00000 0.00012 -0.00008 0.00004 -0.00745 D59 -0.00163 -0.00000 0.00001 -0.00005 -0.00004 -0.00167 D60 -3.14146 -0.00001 -0.00002 -0.00025 -0.00027 3.14145 D61 3.13732 0.00000 0.00001 0.00009 0.00011 3.13742 D62 -0.00251 -0.00001 -0.00002 -0.00011 -0.00013 -0.00264 D63 0.01040 0.00000 -0.00010 0.00002 -0.00008 0.01032 D64 -3.13484 -0.00001 -0.00036 -0.00018 -0.00054 -3.13538 D65 -3.13295 0.00001 -0.00007 0.00022 0.00015 -3.13280 D66 0.00500 -0.00001 -0.00033 0.00002 -0.00031 0.00469 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.009331 0.001800 NO RMS Displacement 0.001945 0.001200 NO Predicted change in Energy=-1.599948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011594 -0.001600 0.003494 2 6 0 -0.006120 -0.015005 1.380423 3 6 0 1.212118 -0.001716 2.210400 4 6 0 1.116474 0.327784 3.568675 5 6 0 2.251421 0.358020 4.368265 6 6 0 3.496636 0.051353 3.827656 7 6 0 3.601186 -0.287579 2.480619 8 6 0 2.469937 -0.313676 1.677565 9 1 0 2.567487 -0.598368 0.638310 10 1 0 4.565906 -0.538200 2.056687 11 1 0 4.381288 0.071689 4.452652 12 1 0 2.163519 0.621007 5.415381 13 1 0 0.148785 0.565977 3.988146 14 8 0 -1.145187 -0.023115 2.059743 15 1 0 -1.875846 -0.004416 1.353651 16 6 0 -1.247010 -0.001514 -0.723786 17 8 0 -2.351475 0.004709 -0.119117 18 6 0 -1.251612 0.009861 -2.215152 19 6 0 -0.121464 -0.308881 -2.977069 20 6 0 -0.180869 -0.297729 -4.365404 21 6 0 -1.366426 0.040353 -5.011271 22 6 0 -2.496990 0.359525 -4.262293 23 6 0 -2.441333 0.338359 -2.875946 24 1 0 -3.314798 0.578886 -2.284722 25 1 0 -3.421787 0.623371 -4.761046 26 1 0 -1.410105 0.052881 -6.093798 27 1 0 0.698429 -0.555666 -4.943087 28 1 0 0.805732 -0.588336 -2.494722 29 1 0 0.924635 0.055497 -0.524139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377005 0.000000 3 C 2.523471 1.474159 0.000000 4 C 3.753871 2.483178 1.400939 0.000000 5 C 4.929685 3.763355 2.421971 1.388655 0.000000 6 C 5.189864 4.273482 2.799527 2.410115 1.391713 7 C 4.389774 3.781189 2.421236 2.781426 2.408708 8 C 3.009634 2.511644 1.401193 2.412391 2.781869 9 H 2.722275 2.741259 2.159742 3.398564 3.863566 10 H 5.045498 4.651289 3.399902 3.864533 3.391673 11 H 6.252822 5.356814 3.882875 3.392051 2.150684 12 H 5.865772 4.625228 3.400713 2.143036 1.083208 13 H 4.028066 2.676146 2.147867 1.081256 2.146815 14 O 2.348118 1.326278 2.362211 2.741371 4.124498 15 H 2.301818 1.869947 3.204613 3.737736 5.123825 16 C 1.433593 2.442884 3.828414 4.911183 6.188478 17 O 2.343100 2.783828 4.257451 5.072560 6.438018 18 C 2.541686 3.805263 5.065137 6.257920 7.465510 19 C 2.998374 4.368913 5.364945 6.692130 7.747856 20 C 4.382193 5.755431 6.728242 8.063744 9.089720 21 C 5.194728 6.535078 7.668324 8.936604 10.058103 22 C 4.950206 6.179397 7.468851 8.624511 9.850581 23 C 3.782906 4.916483 6.271704 7.361470 8.631392 24 H 4.060056 4.973262 6.405950 7.345848 8.677200 25 H 5.892440 7.056341 8.394336 9.490387 10.751745 26 H 6.255859 7.605245 8.708544 9.991124 11.088492 27 H 5.027901 6.385568 7.193269 8.567692 9.484086 28 H 2.693207 4.000570 4.758934 6.140084 7.077161 29 H 1.076188 2.120998 2.750205 4.106346 5.078140 6 7 8 9 10 6 C 0.000000 7 C 1.392951 0.000000 8 C 2.410446 1.387553 0.000000 9 H 3.384875 2.135235 1.081950 0.000000 10 H 2.151102 1.083150 2.141782 2.451345 0.000000 11 H 1.083348 2.150940 3.391589 4.276453 2.479253 12 H 2.150018 3.391938 3.865074 4.946764 4.289062 13 H 3.390974 3.862677 3.391213 4.292694 4.945776 14 O 4.967653 4.772330 3.646862 4.016881 5.734274 15 H 5.915012 5.598939 4.368797 4.539570 6.501950 16 C 6.574236 5.818509 4.436172 4.094133 6.465992 17 O 7.055465 6.502172 5.155138 5.013341 7.271797 18 C 7.685252 6.759319 5.395169 4.806007 7.238266 19 C 7.715225 6.606432 5.327382 4.515000 6.882059 20 C 8.987331 7.821258 6.598825 5.716730 7.989553 21 C 10.088415 8.995173 7.719038 6.913856 9.245719 22 C 10.073022 9.114459 7.772095 7.112130 9.519449 23 C 8.959917 8.099175 6.729055 6.189970 8.613978 24 H 9.167065 8.443345 7.068206 6.673179 9.066488 25 H 11.043440 10.128855 8.777595 8.155801 10.565698 26 H 11.068484 9.937283 8.693858 7.846441 10.123858 27 H 9.226286 7.975543 6.857830 5.886187 7.997157 28 H 6.900915 5.714809 4.500333 3.594409 5.903961 29 H 5.055030 4.038589 2.715096 2.116079 4.502444 11 12 13 14 15 11 H 0.000000 12 H 2.479334 0.000000 13 H 4.286510 2.469653 0.000000 14 O 6.023033 4.756336 2.395857 0.000000 15 H 6.982931 5.762402 3.371208 1.016257 0.000000 16 C 7.647130 7.050433 4.946978 2.785474 2.170526 17 O 8.138529 7.169077 4.841067 2.490650 1.547693 18 C 8.728860 8.382223 6.383673 4.276347 3.623013 19 C 8.695997 8.747518 7.025143 5.147732 4.682487 20 C 9.935183 10.099702 8.404549 6.502909 5.972149 21 C 11.072626 11.023282 9.141206 7.074759 6.385432 22 C 11.106026 10.744584 8.666746 6.476258 5.661898 23 C 10.016367 9.488449 7.340046 5.115827 4.280976 24 H 10.241054 9.450149 7.165573 4.893260 3.955829 25 H 12.086545 11.608416 9.449901 7.219697 6.338262 26 H 12.031965 12.064608 10.214646 8.158197 7.462217 27 H 10.111228 10.527531 9.018155 7.261003 6.824930 28 H 7.841317 8.116393 6.617522 4.986854 4.726711 29 H 6.059469 6.093647 4.606870 3.311614 3.372295 16 17 18 19 20 16 C 0.000000 17 O 1.259169 0.000000 18 C 1.491417 2.367084 0.000000 19 C 2.537442 3.638568 1.399767 0.000000 20 C 3.806019 4.778488 2.421711 1.389649 0.000000 21 C 4.289353 4.990467 2.798642 2.410368 1.391757 22 C 3.770124 4.160886 2.421573 2.782389 2.409778 23 C 2.484696 2.778399 1.399998 2.410588 2.780789 24 H 2.655020 2.438752 2.141346 3.385979 3.862538 25 H 4.628132 4.803729 3.401122 3.865721 3.392419 26 H 5.372764 6.048579 3.882121 3.391971 2.149720 27 H 4.679137 5.734686 3.400605 2.144377 1.083243 28 H 2.773865 3.995392 2.160709 1.081872 2.134779 29 H 2.181547 3.301442 2.756385 2.691461 4.012757 21 22 23 24 25 21 C 0.000000 22 C 1.393203 0.000000 23 C 2.409118 1.387625 0.000000 24 H 3.394149 2.151213 1.081823 0.000000 25 H 2.151054 1.083337 2.143857 2.479034 0.000000 26 H 1.083480 2.151687 3.391091 4.291106 2.479627 27 H 2.150236 3.392898 3.863995 4.945716 4.289458 28 H 3.383273 3.864029 3.398165 4.287805 4.947360 29 H 5.038208 5.076784 4.115914 4.620214 6.096330 26 27 28 29 26 H 0.000000 27 H 2.477979 0.000000 28 H 4.274861 2.450933 0.000000 29 H 6.039215 4.466742 2.076501 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.001297 -0.092926 -0.026480 2 6 0 1.209543 -0.747655 -0.113739 3 6 0 2.524762 -0.087722 -0.025247 4 6 0 3.667724 -0.860047 0.219256 5 6 0 4.916094 -0.259897 0.318015 6 6 0 5.044396 1.117458 0.165378 7 6 0 3.915580 1.893197 -0.088227 8 6 0 2.665961 1.297461 -0.182320 9 1 0 1.803231 1.913256 -0.399367 10 1 0 4.010520 2.964205 -0.219156 11 1 0 6.018985 1.584782 0.239051 12 1 0 5.790374 -0.868629 0.514022 13 1 0 3.567447 -1.930099 0.337785 14 8 0 1.254066 -2.063835 -0.270912 15 1 0 0.282852 -2.362647 -0.286219 16 6 0 -1.232306 -0.818609 -0.108931 17 8 0 -1.236435 -2.070462 -0.244411 18 6 0 -2.540329 -0.107958 -0.017414 19 6 0 -2.661381 1.276886 -0.181430 20 6 0 -3.905667 1.890423 -0.101114 21 6 0 -5.044002 1.131010 0.152800 22 6 0 -4.934479 -0.248034 0.317902 23 6 0 -3.693742 -0.862751 0.227373 24 1 0 -3.598118 -1.933541 0.348225 25 1 0 -5.818013 -0.842859 0.515818 26 1 0 -6.012935 1.611269 0.219494 27 1 0 -3.986612 2.961747 -0.239422 28 1 0 -1.791049 1.883431 -0.393732 29 1 0 -0.008417 0.968456 0.151154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3238505 0.2014063 0.1759136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.7597509307 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.19D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.54D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123060/Gau-1405338.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000043 0.000003 0.000018 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= 16147200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2070 1122. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 775. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1424 511. Error on total polarization charges = 0.01665 SCF Done: E(RB3LYP) = -729.501508018 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 0.000251863 0.000029774 -0.000034746 2 6 -0.000221121 -0.000023258 0.000068581 3 6 0.000114826 -0.000003599 -0.000014406 4 6 -0.000025769 0.000002932 0.000066001 5 6 -0.000036920 0.000014054 0.000050871 6 6 0.000020659 0.000003964 0.000024570 7 6 0.000037747 -0.000019264 -0.000046973 8 6 0.000000413 -0.000011721 -0.000068098 9 1 0.000012083 0.000001912 0.000002880 10 1 -0.000012091 0.000000483 0.000000071 11 1 -0.000008077 0.000002399 -0.000001572 12 1 0.000001295 0.000000996 -0.000001171 13 1 0.000001123 0.000013045 0.000018184 14 8 0.000042858 0.000002374 -0.000072368 15 1 0.000034967 0.000019860 0.000016318 16 6 -0.000310575 -0.000069363 0.000192155 17 8 0.000109182 0.000008535 -0.000058535 18 6 0.000110159 0.000021596 -0.000129865 19 6 0.000080165 -0.000033816 0.000037948 20 6 0.000057117 -0.000013410 -0.000012502 21 6 -0.000011839 0.000006537 -0.000013992 22 6 -0.000065231 0.000012451 -0.000002080 23 6 -0.000079016 0.000014201 -0.000021029 24 1 -0.000011401 0.000006686 -0.000003113 25 1 0.000005314 0.000004957 -0.000009653 26 1 -0.000005594 0.000002103 0.000007484 27 1 -0.000013915 -0.000001593 0.000004207 28 1 -0.000018565 0.000013759 -0.000007406 29 1 -0.000059655 -0.000006593 0.000008241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310575 RMS 0.000065582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151757 RMS 0.000033177 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 1 2 3 4 5 6 7 8 DE= -1.60D-06 DEPred=-1.60D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 6.98D-03 DXNew= 1.7530D-01 2.0950D-02 Trust test= 9.98D-01 RLast= 6.98D-03 DXMaxT set to 1.04D-01 ITU= 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00237 0.01081 0.01678 0.01725 0.01789 Eigenvalues --- 0.01986 0.02081 0.02102 0.02118 0.02150 Eigenvalues --- 0.02157 0.02165 0.02175 0.02196 0.02198 Eigenvalues --- 0.02200 0.02205 0.02210 0.02214 0.02216 Eigenvalues --- 0.02226 0.02226 0.02229 0.02552 0.03171 Eigenvalues --- 0.11216 0.14851 0.15769 0.15981 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16035 0.20155 0.21885 0.21994 Eigenvalues --- 0.22002 0.22024 0.22988 0.23325 0.23491 Eigenvalues --- 0.24725 0.24994 0.25044 0.30031 0.30914 Eigenvalues --- 0.34127 0.34760 0.35563 0.35572 0.35581 Eigenvalues --- 0.35589 0.35592 0.35613 0.35745 0.35769 Eigenvalues --- 0.35830 0.35965 0.37150 0.39014 0.42019 Eigenvalues --- 0.42150 0.42558 0.42678 0.43967 0.46042 Eigenvalues --- 0.46169 0.46415 0.47108 0.47183 0.47550 Eigenvalues --- 0.47635 0.47709 0.49853 0.61895 0.75509 Eigenvalues --- 1.05311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.06543627D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09656 0.01864 -0.15072 -0.26552 0.16233 RFO-DIIS coefs: 0.05121 0.04493 0.04258 Iteration 1 RMS(Cart)= 0.00060357 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60216 0.00004 0.00000 0.00010 0.00010 2.60227 R2 2.70910 0.00014 -0.00001 0.00047 0.00046 2.70956 R3 2.03370 -0.00006 -0.00003 -0.00017 -0.00020 2.03350 R4 2.78576 0.00010 0.00011 0.00025 0.00036 2.78612 R5 2.50630 -0.00010 0.00007 -0.00029 -0.00023 2.50608 R6 2.64739 0.00010 0.00013 0.00012 0.00025 2.64764 R7 2.64787 0.00004 0.00004 0.00005 0.00009 2.64796 R8 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R9 2.04328 0.00001 0.00000 0.00003 0.00003 2.04331 R10 2.62996 0.00005 0.00005 0.00006 0.00011 2.63006 R11 2.04697 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R12 2.63230 0.00007 0.00008 0.00008 0.00016 2.63246 R13 2.04723 -0.00001 -0.00001 -0.00001 -0.00002 2.04721 R14 2.62210 0.00002 0.00001 0.00003 0.00004 2.62214 R15 2.04686 -0.00001 -0.00001 -0.00003 -0.00004 2.04682 R16 2.04459 -0.00000 0.00001 -0.00003 -0.00001 2.04457 R17 1.92045 -0.00004 0.00000 -0.00013 -0.00012 1.92033 R18 2.37948 -0.00012 -0.00001 -0.00021 -0.00022 2.37927 R19 2.81837 0.00015 0.00020 0.00038 0.00058 2.81895 R20 2.64518 0.00004 0.00004 0.00006 0.00010 2.64528 R21 2.64561 0.00011 0.00015 0.00014 0.00028 2.64589 R22 2.62606 0.00002 0.00002 0.00004 0.00006 2.62611 R23 2.04444 -0.00002 -0.00001 -0.00008 -0.00009 2.04435 R24 2.63004 0.00006 0.00007 0.00007 0.00015 2.63019 R25 2.04703 -0.00001 -0.00001 -0.00003 -0.00004 2.04699 R26 2.63277 0.00003 0.00004 0.00004 0.00008 2.63285 R27 2.04748 -0.00001 -0.00001 -0.00001 -0.00002 2.04746 R28 2.62223 0.00001 0.00001 0.00000 0.00001 2.62224 R29 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 R30 2.04435 0.00001 -0.00001 0.00004 0.00003 2.04438 A1 2.10681 -0.00003 -0.00019 0.00002 -0.00017 2.10664 A2 2.07980 0.00004 0.00013 0.00009 0.00022 2.08002 A3 2.09550 -0.00001 0.00007 -0.00012 -0.00005 2.09546 A4 2.17266 -0.00005 -0.00017 -0.00000 -0.00017 2.17249 A5 2.10461 -0.00000 -0.00001 0.00000 -0.00001 2.10459 A6 2.00581 0.00005 0.00018 -0.00000 0.00018 2.00599 A7 2.08469 -0.00001 0.00006 -0.00014 -0.00008 2.08461 A8 2.12437 -0.00002 -0.00011 0.00007 -0.00004 2.12432 A9 2.07412 0.00003 0.00005 0.00008 0.00013 2.07425 A10 2.10318 -0.00001 -0.00001 -0.00002 -0.00003 2.10315 A11 2.08179 0.00002 0.00009 0.00005 0.00014 2.08193 A12 2.09819 -0.00001 -0.00008 -0.00003 -0.00011 2.09808 A13 2.09763 -0.00002 -0.00004 -0.00005 -0.00009 2.09754 A14 2.08930 0.00001 0.00001 0.00004 0.00005 2.08935 A15 2.09626 0.00001 0.00003 0.00001 0.00004 2.09630 A16 2.09026 0.00002 0.00006 0.00006 0.00012 2.09038 A17 2.09716 -0.00002 -0.00004 -0.00005 -0.00009 2.09707 A18 2.09575 -0.00001 -0.00001 -0.00001 -0.00002 2.09572 A19 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09793 A20 2.09629 0.00000 0.00003 0.00000 0.00003 2.09632 A21 2.08894 -0.00000 -0.00003 -0.00000 -0.00003 2.08891 A22 2.10318 -0.00002 -0.00005 -0.00007 -0.00012 2.10306 A23 2.09993 0.00002 0.00005 0.00011 0.00016 2.10009 A24 2.07986 -0.00000 -0.00000 -0.00003 -0.00004 2.07982 A25 1.83537 -0.00002 0.00047 -0.00078 -0.00031 1.83506 A26 2.10862 0.00005 -0.00022 0.00045 0.00023 2.10885 A27 2.10593 -0.00010 -0.00014 -0.00027 -0.00041 2.10552 A28 2.06855 0.00005 0.00034 -0.00018 0.00016 2.06871 A29 2.14132 -0.00002 -0.00011 0.00011 -0.00000 2.14132 A30 2.06734 -0.00001 0.00009 -0.00023 -0.00014 2.06721 A31 2.07445 0.00003 0.00002 0.00011 0.00014 2.07459 A32 2.10303 -0.00003 -0.00004 -0.00010 -0.00014 2.10289 A33 2.10376 0.00001 0.00003 0.00005 0.00008 2.10384 A34 2.07617 0.00002 0.00001 0.00006 0.00006 2.07623 A35 2.09670 -0.00000 0.00000 -0.00001 -0.00001 2.09668 A36 2.08998 0.00000 -0.00001 0.00005 0.00003 2.09002 A37 2.09650 -0.00000 0.00001 -0.00004 -0.00002 2.09648 A38 2.09143 0.00004 0.00006 0.00011 0.00017 2.09160 A39 2.09533 -0.00001 -0.00001 -0.00004 -0.00004 2.09528 A40 2.09643 -0.00002 -0.00005 -0.00008 -0.00013 2.09630 A41 2.09562 -0.00002 -0.00005 -0.00007 -0.00012 2.09549 A42 2.09558 0.00000 0.00001 -0.00003 -0.00002 2.09555 A43 2.09199 0.00002 0.00004 0.00011 0.00015 2.09214 A44 2.10508 -0.00001 0.00000 -0.00004 -0.00003 2.10505 A45 2.07185 0.00002 0.00006 0.00001 0.00007 2.07192 A46 2.10625 -0.00000 -0.00006 0.00003 -0.00003 2.10621 D1 -3.12968 -0.00001 -0.00013 0.00038 0.00024 -3.12944 D2 -0.00436 -0.00002 -0.00037 -0.00001 -0.00039 -0.00475 D3 -0.03773 -0.00000 0.00001 0.00023 0.00024 -0.03749 D4 3.08759 -0.00001 -0.00023 -0.00016 -0.00039 3.08720 D5 0.01701 0.00000 0.00022 -0.00022 -0.00000 0.01700 D6 -3.13914 -0.00002 -0.00057 -0.00040 -0.00096 -3.14010 D7 -3.07450 -0.00000 0.00007 -0.00009 -0.00001 -3.07451 D8 0.05254 -0.00002 -0.00071 -0.00026 -0.00097 0.05157 D9 2.85538 0.00000 0.00003 0.00029 0.00032 2.85570 D10 -0.28860 0.00000 0.00018 0.00014 0.00032 -0.28828 D11 -0.27076 0.00001 0.00025 0.00067 0.00092 -0.26984 D12 2.86844 0.00001 0.00041 0.00051 0.00092 2.86936 D13 -0.01303 -0.00001 -0.00014 0.00024 0.00010 -0.01293 D14 3.11377 -0.00002 -0.00036 -0.00011 -0.00048 3.11329 D15 -3.13214 0.00000 0.00006 -0.00002 0.00004 -3.13209 D16 0.00179 -0.00000 -0.00004 -0.00016 -0.00020 0.00159 D17 0.01178 0.00000 -0.00009 0.00013 0.00004 0.01182 D18 -3.13748 -0.00000 -0.00019 -0.00002 -0.00021 -3.13769 D19 3.13661 -0.00000 -0.00003 0.00001 -0.00002 3.13659 D20 -0.02749 0.00000 -0.00002 0.00006 0.00004 -0.02745 D21 -0.00735 0.00000 0.00012 -0.00014 -0.00002 -0.00737 D22 3.11173 0.00000 0.00014 -0.00009 0.00005 3.11178 D23 -0.00771 -0.00000 0.00003 -0.00004 -0.00001 -0.00772 D24 3.13439 -0.00000 -0.00004 -0.00009 -0.00013 3.13426 D25 -3.14156 0.00000 0.00013 0.00011 0.00024 -3.14132 D26 0.00053 0.00000 0.00006 0.00006 0.00012 0.00065 D27 -0.00096 -0.00000 0.00001 -0.00005 -0.00004 -0.00100 D28 -3.13784 -0.00000 -0.00006 -0.00002 -0.00008 -3.13792 D29 3.14013 0.00000 0.00008 0.00000 0.00008 3.14021 D30 0.00325 0.00000 0.00001 0.00003 0.00004 0.00329 D31 0.00538 0.00000 0.00001 0.00004 0.00006 0.00543 D32 -3.12946 -0.00000 -0.00006 0.00005 -0.00000 -3.12946 D33 -3.14093 0.00000 0.00008 0.00002 0.00010 -3.14082 D34 0.00743 0.00000 0.00001 0.00003 0.00004 0.00747 D35 -0.00115 -0.00000 -0.00008 0.00005 -0.00003 -0.00118 D36 -3.12049 -0.00000 -0.00010 0.00001 -0.00010 -3.12059 D37 3.13371 0.00000 -0.00001 0.00004 0.00003 3.13374 D38 0.01437 -0.00000 -0.00003 -0.00001 -0.00004 0.01433 D39 0.28353 0.00001 -0.00027 0.00029 0.00002 0.28354 D40 -2.87127 0.00001 -0.00011 0.00002 -0.00009 -2.87136 D41 -2.87229 -0.00001 -0.00105 0.00013 -0.00092 -2.87321 D42 0.25610 -0.00001 -0.00088 -0.00015 -0.00103 0.25507 D43 3.12936 -0.00000 0.00006 -0.00006 0.00001 3.12937 D44 0.01082 -0.00000 -0.00002 -0.00021 -0.00023 0.01058 D45 0.00103 0.00000 -0.00010 0.00022 0.00012 0.00115 D46 -3.11752 -0.00000 -0.00019 0.00007 -0.00012 -3.11764 D47 -3.13885 -0.00000 -0.00006 -0.00000 -0.00006 -3.13891 D48 0.00677 0.00000 0.00004 0.00009 0.00013 0.00690 D49 -0.00994 -0.00000 0.00010 -0.00027 -0.00017 -0.01011 D50 3.13567 0.00000 0.00020 -0.00017 0.00002 3.13569 D51 0.00750 0.00000 0.00005 -0.00005 -0.00000 0.00750 D52 -3.13135 0.00000 0.00000 0.00001 0.00001 -3.13134 D53 3.12641 0.00000 0.00013 0.00010 0.00023 3.12664 D54 -0.01244 0.00000 0.00008 0.00016 0.00025 -0.01219 D55 -0.00720 -0.00000 0.00001 -0.00008 -0.00007 -0.00727 D56 3.13689 -0.00000 -0.00005 0.00000 -0.00005 3.13684 D57 3.13164 -0.00000 0.00006 -0.00014 -0.00008 3.13156 D58 -0.00745 -0.00000 -0.00001 -0.00006 -0.00006 -0.00752 D59 -0.00167 -0.00000 -0.00001 0.00003 0.00002 -0.00166 D60 3.14145 -0.00000 -0.00010 -0.00001 -0.00011 3.14134 D61 3.13742 -0.00000 0.00005 -0.00005 -0.00000 3.13742 D62 -0.00264 -0.00000 -0.00003 -0.00009 -0.00012 -0.00276 D63 0.01032 0.00000 -0.00004 0.00015 0.00010 0.01042 D64 -3.13538 -0.00000 -0.00014 0.00005 -0.00009 -3.13547 D65 -3.13280 0.00000 0.00004 0.00019 0.00022 -3.13258 D66 0.00469 0.00000 -0.00006 0.00009 0.00003 0.00472 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003338 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-2.881625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011818 -0.002720 0.003663 2 6 0 -0.006379 -0.015458 1.380653 3 6 0 1.212145 -0.001957 2.210549 4 6 0 1.116578 0.327890 3.568879 5 6 0 2.251615 0.358397 4.368329 6 6 0 3.496785 0.051650 3.827514 7 6 0 3.601241 -0.287671 2.480478 8 6 0 2.469908 -0.314026 1.677514 9 1 0 2.567431 -0.598915 0.638320 10 1 0 4.565909 -0.538325 2.056499 11 1 0 4.381507 0.072271 4.452381 12 1 0 2.163887 0.621733 5.415370 13 1 0 0.148985 0.566358 3.988463 14 8 0 -1.145370 -0.022334 2.059882 15 1 0 -1.875729 -0.003495 1.353577 16 6 0 -1.247553 -0.002488 -0.723557 17 8 0 -2.351966 0.004472 -0.119041 18 6 0 -1.251772 0.009405 -2.215228 19 6 0 -0.121364 -0.309015 -2.976991 20 6 0 -0.180597 -0.297327 -4.365359 21 6 0 -1.366166 0.040952 -5.011266 22 6 0 -2.497013 0.359730 -4.262468 23 6 0 -2.441592 0.337985 -2.876116 24 1 0 -3.315192 0.578267 -2.284962 25 1 0 -3.421650 0.623785 -4.761410 26 1 0 -1.409664 0.053933 -6.093782 27 1 0 0.698749 -0.554990 -4.943052 28 1 0 0.805783 -0.588368 -2.494597 29 1 0 0.924235 0.053730 -0.524131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377060 0.000000 3 C 2.523575 1.474350 0.000000 4 C 3.754111 2.483396 1.401069 0.000000 5 C 4.929893 3.763577 2.422059 1.388654 0.000000 6 C 5.189903 4.273616 2.799470 2.410101 1.391769 7 C 4.389762 3.781354 2.421214 2.781561 2.408916 8 C 3.009593 2.511825 1.401242 2.412637 2.782137 9 H 2.722272 2.741529 2.159876 3.398841 3.863827 10 H 5.045453 4.651449 3.399876 3.864648 3.391847 11 H 6.252841 5.356935 3.882806 3.392001 2.150667 12 H 5.866022 4.625474 3.400836 2.143065 1.083207 13 H 4.028441 2.676438 2.148085 1.081274 2.146765 14 O 2.348054 1.326159 2.362412 2.741558 4.124729 15 H 2.301398 1.869584 3.204585 3.737818 5.123931 16 C 1.433837 2.443027 3.828719 4.911545 6.188838 17 O 2.343374 2.784108 4.257924 5.073082 6.438534 18 C 2.541871 3.805520 5.065423 6.258307 7.465838 19 C 2.998353 4.369035 5.364988 6.692277 7.747916 20 C 4.382195 5.755559 6.728264 8.063852 9.089717 21 C 5.194774 6.535200 7.668385 8.936736 10.058127 22 C 4.950499 6.179712 7.469178 8.624910 9.850895 23 C 3.783254 4.916836 6.272122 7.361973 8.631837 24 H 4.060496 4.973679 6.406485 7.346477 8.677786 25 H 5.892825 7.056745 8.394750 9.490880 10.752140 26 H 6.255879 7.605341 8.708554 9.991195 11.088437 27 H 5.027912 6.385730 7.193290 8.567790 9.484065 28 H 2.693094 4.000674 4.758928 6.140184 7.077185 29 H 1.076080 2.121093 2.750357 4.106689 5.078477 6 7 8 9 10 6 C 0.000000 7 C 1.393038 0.000000 8 C 2.410539 1.387574 0.000000 9 H 3.384952 2.135225 1.081942 0.000000 10 H 2.151184 1.083130 2.141766 2.451289 0.000000 11 H 1.083336 2.150993 3.391655 4.276497 2.479331 12 H 2.150093 3.392137 3.865341 4.947024 4.289226 13 H 3.390958 3.862830 3.391496 4.293042 4.945910 14 O 4.967857 4.772591 3.647125 4.017235 5.734541 15 H 5.915008 5.598917 4.368744 4.539581 6.501911 16 C 6.574490 5.818761 4.436407 4.094452 6.466233 17 O 7.055878 6.502579 5.155533 5.013795 7.272180 18 C 7.685396 6.759412 5.395270 4.806152 7.238306 19 C 7.715075 6.606226 5.327207 4.514879 6.881798 20 C 8.987108 7.820990 6.598619 5.716591 7.989222 21 C 10.088233 8.994963 7.718889 6.913785 9.245452 22 C 10.073150 9.114558 7.772235 7.112336 9.519492 23 C 8.960189 8.099407 6.729301 6.190263 8.614156 24 H 9.167481 8.443714 7.068576 6.673573 9.066797 25 H 11.043628 10.129004 8.777795 8.156051 10.565770 26 H 11.068215 9.936992 8.693648 7.846317 10.123504 27 H 9.226042 7.975257 6.857621 5.886052 7.996807 28 H 6.900739 5.714576 4.500120 3.594256 5.903687 29 H 5.055179 4.038638 2.715067 2.115970 4.502441 11 12 13 14 15 11 H 0.000000 12 H 2.479333 0.000000 13 H 4.286442 2.469608 0.000000 14 O 6.023235 4.756607 2.396109 0.000000 15 H 6.982931 5.762602 3.371473 1.016192 0.000000 16 C 7.647368 7.050816 4.947427 2.785384 2.170044 17 O 8.138928 7.169634 4.841701 2.490843 1.547730 18 C 8.728962 8.382583 6.384207 4.276551 3.622962 19 C 8.695792 8.747594 7.025448 5.147899 4.682409 20 C 9.934885 10.099701 8.404816 6.503086 5.972105 21 C 11.072368 11.023308 9.141491 7.074877 6.385362 22 C 11.106092 10.744915 8.667288 6.476498 5.661968 23 C 10.016594 9.488926 7.340688 5.116063 4.281018 24 H 10.241435 9.450783 7.166347 4.893517 3.955940 25 H 12.086661 11.608837 9.450557 7.220038 6.338487 26 H 12.031607 12.064546 10.214874 8.158303 7.462149 27 H 10.110901 10.527498 9.018405 7.261238 6.824926 28 H 7.841093 8.116426 6.617767 4.987050 4.726629 29 H 6.059599 6.094017 4.607310 3.311521 3.371774 16 17 18 19 20 16 C 0.000000 17 O 1.259053 0.000000 18 C 1.491724 2.367372 0.000000 19 C 2.537760 3.638920 1.399820 0.000000 20 C 3.806318 4.778823 2.421687 1.389680 0.000000 21 C 4.289569 4.990691 2.798555 2.410452 1.391834 22 C 3.770444 4.161158 2.421683 2.782693 2.409999 23 C 2.484988 2.778620 1.400147 2.410859 2.780929 24 H 2.655257 2.438905 2.141534 3.386253 3.862694 25 H 4.628518 4.804099 3.401306 3.866026 3.392600 26 H 5.372968 6.048794 3.882023 3.392025 2.149752 27 H 4.679475 5.735062 3.400602 2.144407 1.083221 28 H 2.774171 3.995760 2.160766 1.081824 2.134807 29 H 2.181649 3.301518 2.756225 2.690982 4.012347 21 22 23 24 25 21 C 0.000000 22 C 1.393246 0.000000 23 C 2.409073 1.387629 0.000000 24 H 3.394134 2.151211 1.081839 0.000000 25 H 2.151079 1.083338 2.143952 2.479154 0.000000 26 H 1.083468 2.151639 3.391008 4.291046 2.479523 27 H 2.150273 3.393052 3.864113 4.945850 4.289545 28 H 3.383346 3.864288 3.398401 4.288055 4.947621 29 H 5.037904 5.076785 4.115997 4.620433 6.096410 26 27 28 29 26 H 0.000000 27 H 2.477978 0.000000 28 H 4.274914 2.451021 0.000000 29 H 6.038882 4.466346 2.075826 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.001335 -0.093023 -0.027552 2 6 0 1.209612 -0.747901 -0.114133 3 6 0 2.524903 -0.087712 -0.025435 4 6 0 3.667946 -0.860034 0.219445 5 6 0 4.916243 -0.259775 0.318454 6 6 0 5.044355 1.117640 0.165682 7 6 0 3.915499 1.893339 -0.088346 8 6 0 2.665912 1.297522 -0.182674 9 1 0 1.803227 1.913285 -0.399946 10 1 0 4.010381 2.964321 -0.219359 11 1 0 6.018869 1.585048 0.239625 12 1 0 5.790537 -0.868359 0.514851 13 1 0 3.567806 -1.930081 0.338298 14 8 0 1.254078 -2.064117 -0.270008 15 1 0 0.282820 -2.362574 -0.285116 16 6 0 -1.232376 -0.819021 -0.109853 17 8 0 -1.236626 -2.070844 -0.244531 18 6 0 -2.540473 -0.107933 -0.017791 19 6 0 -2.661255 1.277021 -0.181530 20 6 0 -3.905481 1.890679 -0.100684 21 6 0 -5.043861 1.131272 0.153469 22 6 0 -4.934645 -0.247880 0.318222 23 6 0 -3.694023 -0.862755 0.227114 24 1 0 -3.598534 -1.933597 0.347761 25 1 0 -5.818271 -0.842482 0.516404 26 1 0 -6.012693 1.611646 0.220614 27 1 0 -3.986402 2.962012 -0.238762 28 1 0 -1.790901 1.883471 -0.393771 29 1 0 -0.008594 0.968364 0.149383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3234932 0.2014011 0.1759044 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.7177894085 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.20D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.54D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123060/Gau-1405338.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000000 0.000004 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= 16133283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1431 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2163 782. Error on total polarization charges = 0.01665 SCF Done: E(RB3LYP) = -729.501508257 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 0.000022576 -0.000024253 -0.000000068 2 6 -0.000002398 0.000046399 0.000012938 3 6 0.000018049 -0.000012028 0.000002830 4 6 -0.000005638 -0.000003463 -0.000021054 5 6 0.000004893 -0.000000132 -0.000009546 6 6 0.000000875 -0.000005154 -0.000010189 7 6 -0.000002711 0.000006184 0.000017703 8 6 -0.000024584 0.000003936 0.000008151 9 1 -0.000000845 0.000000586 0.000000476 10 1 0.000002421 -0.000000213 0.000002491 11 1 0.000003009 -0.000001456 -0.000000408 12 1 0.000003684 -0.000002605 -0.000001615 13 1 0.000002293 -0.000002419 -0.000003754 14 8 0.000009166 -0.000011742 -0.000041311 15 1 -0.000059428 -0.000007421 0.000040156 16 6 -0.000072791 0.000050765 0.000027617 17 8 0.000089530 -0.000015502 -0.000011427 18 6 0.000014030 -0.000020304 -0.000034448 19 6 -0.000022662 0.000006060 0.000013479 20 6 -0.000017541 0.000006974 -0.000005367 21 6 0.000009701 -0.000005857 0.000005901 22 6 0.000006044 0.000000626 0.000005657 23 6 0.000015252 0.000003891 0.000018740 24 1 0.000004055 -0.000002258 0.000001354 25 1 0.000003536 -0.000000904 -0.000001883 26 1 0.000001217 0.000000188 -0.000002769 27 1 -0.000002186 -0.000000812 -0.000004052 28 1 0.000000616 -0.000002931 0.000003638 29 1 -0.000000163 -0.000006156 -0.000013241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089530 RMS 0.000019756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134824 RMS 0.000017495 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 1 2 3 4 5 6 7 8 9 DE= -2.39D-07 DEPred=-2.88D-07 R= 8.29D-01 Trust test= 8.29D-01 RLast= 2.97D-03 DXMaxT set to 1.04D-01 ITU= 0 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00229 0.01045 0.01697 0.01724 0.01791 Eigenvalues --- 0.02001 0.02102 0.02112 0.02142 0.02157 Eigenvalues --- 0.02165 0.02171 0.02192 0.02198 0.02198 Eigenvalues --- 0.02205 0.02207 0.02210 0.02214 0.02224 Eigenvalues --- 0.02225 0.02229 0.02315 0.02568 0.03736 Eigenvalues --- 0.11504 0.14833 0.15214 0.15915 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16057 0.19235 0.21161 0.21913 Eigenvalues --- 0.22002 0.22009 0.22166 0.23433 0.23474 Eigenvalues --- 0.24300 0.24999 0.25034 0.28938 0.31084 Eigenvalues --- 0.33747 0.35529 0.35559 0.35575 0.35581 Eigenvalues --- 0.35587 0.35594 0.35671 0.35754 0.35798 Eigenvalues --- 0.35847 0.36231 0.37061 0.39928 0.42145 Eigenvalues --- 0.42495 0.42563 0.42697 0.45922 0.46110 Eigenvalues --- 0.46255 0.46449 0.47149 0.47274 0.47619 Eigenvalues --- 0.47665 0.48168 0.49584 0.62348 0.76633 Eigenvalues --- 1.05506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.93987751D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.86212 0.36787 -0.08678 -0.08791 -0.13511 RFO-DIIS coefs: -0.00560 0.01774 0.06766 0.00000 Iteration 1 RMS(Cart)= 0.00083847 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60227 -0.00000 -0.00002 0.00002 0.00000 2.60227 R2 2.70956 -0.00004 0.00002 -0.00001 0.00001 2.70956 R3 2.03350 0.00001 0.00007 -0.00006 0.00000 2.03350 R4 2.78612 -0.00001 0.00008 -0.00006 0.00002 2.78614 R5 2.50608 0.00004 -0.00009 0.00007 -0.00002 2.50605 R6 2.64764 -0.00003 0.00003 -0.00006 -0.00003 2.64761 R7 2.64796 -0.00002 -0.00002 -0.00001 -0.00003 2.64793 R8 2.62418 0.00000 -0.00001 0.00002 0.00000 2.62418 R9 2.04331 -0.00000 -0.00001 0.00001 -0.00000 2.04331 R10 2.63006 -0.00001 -0.00001 0.00000 -0.00001 2.63006 R11 2.04696 -0.00000 0.00001 -0.00002 -0.00000 2.04696 R12 2.63246 -0.00002 0.00001 -0.00003 -0.00002 2.63244 R13 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 R14 2.62214 0.00001 -0.00002 0.00003 0.00001 2.62214 R15 2.04682 0.00000 0.00001 -0.00001 -0.00000 2.04682 R16 2.04457 -0.00000 0.00003 -0.00003 -0.00000 2.04457 R17 1.92033 0.00001 0.00008 -0.00006 0.00002 1.92034 R18 2.37927 -0.00008 -0.00010 -0.00001 -0.00011 2.37916 R19 2.81895 0.00000 0.00002 0.00001 0.00003 2.81898 R20 2.64528 -0.00002 -0.00005 0.00001 -0.00004 2.64524 R21 2.64589 -0.00003 0.00001 -0.00005 -0.00004 2.64586 R22 2.62611 0.00000 -0.00002 0.00002 0.00001 2.62612 R23 2.04435 0.00000 0.00006 -0.00005 0.00001 2.04436 R24 2.63019 -0.00002 0.00002 -0.00004 -0.00002 2.63017 R25 2.04699 0.00000 0.00001 -0.00001 0.00000 2.04699 R26 2.63285 -0.00000 -0.00001 0.00001 -0.00001 2.63285 R27 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R28 2.62224 -0.00000 -0.00000 0.00000 0.00000 2.62224 R29 2.04721 -0.00000 0.00001 -0.00002 -0.00000 2.04721 R30 2.04438 -0.00000 -0.00000 0.00001 0.00000 2.04438 A1 2.10664 -0.00003 0.00001 -0.00011 -0.00010 2.10654 A2 2.08002 0.00003 0.00006 0.00008 0.00014 2.08016 A3 2.09546 0.00000 -0.00007 0.00003 -0.00004 2.09542 A4 2.17249 -0.00004 -0.00014 0.00006 -0.00008 2.17241 A5 2.10459 0.00005 0.00003 0.00008 0.00011 2.10470 A6 2.00599 -0.00002 0.00012 -0.00014 -0.00002 2.00597 A7 2.08461 -0.00000 0.00009 -0.00011 -0.00002 2.08459 A8 2.12432 0.00000 -0.00009 0.00009 0.00001 2.12433 A9 2.07425 0.00000 -0.00001 0.00001 0.00001 2.07426 A10 2.10315 -0.00000 -0.00001 -0.00000 -0.00001 2.10314 A11 2.08193 -0.00000 -0.00006 0.00004 -0.00002 2.08191 A12 2.09808 0.00000 0.00006 -0.00003 0.00003 2.09811 A13 2.09754 0.00000 -0.00000 0.00001 0.00001 2.09755 A14 2.08935 0.00000 -0.00001 0.00002 0.00001 2.08936 A15 2.09630 -0.00000 0.00001 -0.00003 -0.00002 2.09628 A16 2.09038 -0.00001 0.00001 -0.00002 -0.00001 2.09037 A17 2.09707 0.00000 -0.00001 0.00002 0.00001 2.09708 A18 2.09572 0.00000 -0.00000 0.00000 0.00000 2.09572 A19 2.09793 0.00000 -0.00002 0.00002 -0.00000 2.09793 A20 2.09632 -0.00000 0.00002 -0.00003 -0.00002 2.09630 A21 2.08891 0.00000 -0.00000 0.00002 0.00002 2.08893 A22 2.10306 0.00000 0.00002 -0.00002 0.00000 2.10306 A23 2.10009 -0.00000 -0.00008 0.00007 -0.00001 2.10008 A24 2.07982 -0.00000 0.00006 -0.00005 0.00001 2.07983 A25 1.83506 0.00013 0.00005 0.00031 0.00036 1.83542 A26 2.10885 -0.00004 0.00010 -0.00009 0.00000 2.10886 A27 2.10552 0.00000 -0.00026 0.00018 -0.00007 2.10545 A28 2.06871 0.00004 0.00016 -0.00009 0.00007 2.06878 A29 2.14132 0.00000 -0.00020 0.00018 -0.00002 2.14130 A30 2.06721 -0.00001 0.00014 -0.00017 -0.00003 2.06718 A31 2.07459 0.00001 0.00006 -0.00001 0.00005 2.07464 A32 2.10289 0.00000 -0.00001 -0.00001 -0.00002 2.10287 A33 2.10384 -0.00000 -0.00014 0.00009 -0.00005 2.10380 A34 2.07623 0.00000 0.00015 -0.00008 0.00007 2.07630 A35 2.09668 0.00000 -0.00003 0.00002 -0.00001 2.09668 A36 2.09002 0.00000 0.00001 0.00002 0.00003 2.09005 A37 2.09648 -0.00000 0.00002 -0.00004 -0.00002 2.09646 A38 2.09160 -0.00001 0.00003 -0.00002 0.00001 2.09161 A39 2.09528 0.00000 -0.00001 0.00000 -0.00001 2.09528 A40 2.09630 0.00000 -0.00002 0.00002 0.00000 2.09630 A41 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A42 2.09555 -0.00001 0.00001 -0.00003 -0.00002 2.09553 A43 2.09214 0.00000 -0.00001 0.00003 0.00002 2.09216 A44 2.10505 -0.00000 -0.00005 0.00002 -0.00003 2.10502 A45 2.07192 -0.00000 -0.00006 0.00004 -0.00002 2.07190 A46 2.10621 0.00001 0.00011 -0.00006 0.00005 2.10626 D1 -3.12944 0.00000 -0.00003 -0.00009 -0.00012 -3.12955 D2 -0.00475 0.00002 0.00030 0.00010 0.00040 -0.00435 D3 -0.03749 0.00000 -0.00018 0.00000 -0.00017 -0.03766 D4 3.08720 0.00002 0.00016 0.00019 0.00035 3.08755 D5 0.01700 -0.00000 -0.00016 0.00000 -0.00015 0.01685 D6 -3.14010 0.00001 0.00020 0.00000 0.00020 -3.13990 D7 -3.07451 -0.00000 -0.00002 -0.00009 -0.00010 -3.07461 D8 0.05157 0.00001 0.00035 -0.00009 0.00025 0.05183 D9 2.85570 0.00001 0.00008 0.00036 0.00044 2.85614 D10 -0.28828 0.00001 0.00026 0.00018 0.00044 -0.28784 D11 -0.26984 -0.00000 -0.00024 0.00018 -0.00006 -0.26990 D12 2.86936 -0.00000 -0.00006 0.00000 -0.00006 2.86930 D13 -0.01293 0.00000 -0.00016 -0.00010 -0.00026 -0.01319 D14 3.11329 0.00001 0.00015 0.00007 0.00021 3.11351 D15 -3.13209 -0.00000 0.00009 -0.00008 0.00001 -3.13209 D16 0.00159 0.00000 0.00012 -0.00009 0.00003 0.00162 D17 0.01182 -0.00000 -0.00008 0.00009 0.00001 0.01182 D18 -3.13769 0.00000 -0.00005 0.00008 0.00003 -3.13766 D19 3.13659 -0.00000 -0.00008 0.00006 -0.00003 3.13657 D20 -0.02745 0.00000 -0.00009 0.00009 0.00001 -0.02744 D21 -0.00737 -0.00000 0.00009 -0.00012 -0.00003 -0.00740 D22 3.11178 0.00000 0.00009 -0.00008 0.00001 3.11178 D23 -0.00772 0.00000 0.00003 -0.00003 0.00000 -0.00771 D24 3.13426 0.00000 -0.00000 0.00003 0.00003 3.13428 D25 -3.14132 -0.00000 -0.00000 -0.00002 -0.00002 -3.14135 D26 0.00065 0.00000 -0.00003 0.00003 -0.00000 0.00065 D27 -0.00100 0.00000 0.00001 -0.00000 0.00001 -0.00099 D28 -3.13792 0.00000 -0.00004 0.00004 0.00000 -3.13792 D29 3.14021 -0.00000 0.00004 -0.00006 -0.00002 3.14020 D30 0.00329 -0.00000 -0.00001 -0.00001 -0.00002 0.00327 D31 0.00543 -0.00000 0.00000 -0.00003 -0.00002 0.00541 D32 -3.12946 -0.00000 -0.00004 0.00003 -0.00001 -3.12947 D33 -3.14082 -0.00000 0.00005 -0.00007 -0.00002 -3.14084 D34 0.00747 -0.00000 0.00001 -0.00001 -0.00000 0.00747 D35 -0.00118 0.00000 -0.00005 0.00009 0.00004 -0.00115 D36 -3.12059 0.00000 -0.00005 0.00005 0.00000 -3.12059 D37 3.13374 0.00000 -0.00001 0.00003 0.00002 3.13376 D38 0.01433 -0.00000 -0.00000 -0.00001 -0.00001 0.01432 D39 0.28354 -0.00000 0.00081 0.00013 0.00094 0.28448 D40 -2.87136 -0.00000 0.00098 -0.00007 0.00091 -2.87045 D41 -2.87321 0.00001 0.00117 0.00012 0.00129 -2.87192 D42 0.25507 0.00001 0.00134 -0.00007 0.00127 0.25633 D43 3.12937 0.00000 0.00003 -0.00008 -0.00005 3.12932 D44 0.01058 0.00000 0.00010 -0.00006 0.00004 0.01062 D45 0.00115 -0.00000 -0.00013 0.00012 -0.00002 0.00113 D46 -3.11764 0.00000 -0.00007 0.00013 0.00006 -3.11758 D47 -3.13891 -0.00000 -0.00009 0.00009 -0.00000 -3.13891 D48 0.00690 -0.00000 -0.00014 0.00009 -0.00004 0.00686 D49 -0.01011 0.00000 0.00007 -0.00010 -0.00003 -0.01014 D50 3.13569 -0.00000 0.00002 -0.00009 -0.00007 3.13563 D51 0.00750 0.00000 0.00011 -0.00007 0.00004 0.00754 D52 -3.13134 0.00000 0.00007 -0.00000 0.00007 -3.13126 D53 3.12664 -0.00000 0.00004 -0.00009 -0.00004 3.12660 D54 -0.01219 -0.00000 0.00000 -0.00001 -0.00001 -0.01220 D55 -0.00727 0.00000 -0.00002 0.00001 -0.00002 -0.00729 D56 3.13684 0.00000 -0.00009 0.00007 -0.00002 3.13681 D57 3.13156 -0.00000 0.00002 -0.00007 -0.00005 3.13151 D58 -0.00752 -0.00000 -0.00005 -0.00000 -0.00005 -0.00757 D59 -0.00166 -0.00000 -0.00004 0.00001 -0.00002 -0.00168 D60 3.14134 0.00000 -0.00006 0.00006 -0.00000 3.14134 D61 3.13742 -0.00000 0.00003 -0.00005 -0.00002 3.13740 D62 -0.00276 0.00000 0.00000 -0.00000 0.00000 -0.00276 D63 0.01042 0.00000 0.00002 0.00003 0.00005 0.01047 D64 -3.13547 0.00000 0.00006 0.00003 0.00009 -3.13538 D65 -3.13258 -0.00000 0.00004 -0.00001 0.00003 -3.13255 D66 0.00472 0.00000 0.00009 -0.00002 0.00007 0.00478 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003625 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-8.676162D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011801 -0.002445 0.003640 2 6 0 -0.006434 -0.015336 1.380630 3 6 0 1.212121 -0.001794 2.210498 4 6 0 1.116460 0.327377 3.568972 5 6 0 2.251509 0.357918 4.368405 6 6 0 3.496777 0.051883 3.827424 7 6 0 3.601319 -0.286753 2.480234 8 6 0 2.469966 -0.313161 1.677293 9 1 0 2.567554 -0.597518 0.637959 10 1 0 4.566074 -0.536846 2.056123 11 1 0 4.381510 0.072530 4.452277 12 1 0 2.163721 0.620705 5.415578 13 1 0 0.148776 0.565266 3.988670 14 8 0 -1.145377 -0.023006 2.059906 15 1 0 -1.876044 -0.004295 1.353903 16 6 0 -1.247571 -0.002412 -0.723527 17 8 0 -2.351910 0.004064 -0.118992 18 6 0 -1.251749 0.009383 -2.215215 19 6 0 -0.121590 -0.310014 -2.976898 20 6 0 -0.180801 -0.298425 -4.365271 21 6 0 -1.366077 0.040776 -5.011211 22 6 0 -2.496669 0.360556 -4.262461 23 6 0 -2.441297 0.338862 -2.876106 24 1 0 -3.314702 0.579833 -2.284942 25 1 0 -3.421066 0.625330 -4.761463 26 1 0 -1.409546 0.053698 -6.093732 27 1 0 0.698310 -0.556908 -4.942954 28 1 0 0.805282 -0.590121 -2.494400 29 1 0 0.924195 0.054323 -0.524226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377062 0.000000 3 C 2.523531 1.474361 0.000000 4 C 3.754111 2.483381 1.401055 0.000000 5 C 4.929869 3.763565 2.422041 1.388655 0.000000 6 C 5.189836 4.273617 2.799461 2.410104 1.391765 7 C 4.389646 3.781359 2.421203 2.781551 2.408896 8 C 3.009457 2.511825 1.401225 2.412616 2.782114 9 H 2.722049 2.741517 2.159853 3.398815 3.863803 10 H 5.045317 4.651462 3.399870 3.864639 3.391824 11 H 6.252774 5.356938 3.882799 3.392009 2.150671 12 H 5.866028 4.625464 3.400821 2.143070 1.083206 13 H 4.028467 2.676389 2.148058 1.081272 2.146782 14 O 2.348116 1.326146 2.362398 2.741524 4.124694 15 H 2.301872 1.869834 3.204766 3.737863 5.123975 16 C 1.433840 2.442962 3.828653 4.911512 6.188794 17 O 2.343329 2.783972 4.257802 5.072987 6.438432 18 C 2.541836 3.805460 5.065345 6.258303 7.465812 19 C 2.998376 4.368999 5.364966 6.692343 7.747981 20 C 4.382185 5.755513 6.728221 8.063915 9.089775 21 C 5.194676 6.535091 7.668246 8.936704 10.058067 22 C 4.950349 6.179567 7.468977 8.624799 9.850739 23 C 3.783104 4.916688 6.271926 7.361848 8.631670 24 H 4.060272 4.973458 6.406200 7.346240 8.677499 25 H 5.892656 7.056591 8.394520 9.490736 10.751936 26 H 6.255780 7.605234 8.708413 9.991169 11.088381 27 H 5.027970 6.385741 7.193333 8.567946 9.484237 28 H 2.693175 4.000640 4.758961 6.140286 7.077319 29 H 1.076082 2.121179 2.750412 4.106798 5.078560 6 7 8 9 10 6 C 0.000000 7 C 1.393027 0.000000 8 C 2.410532 1.387578 0.000000 9 H 3.384947 2.135234 1.081941 0.000000 10 H 2.151164 1.083130 2.141779 2.451317 0.000000 11 H 1.083337 2.150985 3.391651 4.276497 2.479306 12 H 2.150077 3.392110 3.865316 4.946998 4.289192 13 H 3.390969 3.862818 3.391463 4.292996 4.945899 14 O 4.967829 4.772563 3.647093 4.017195 5.734520 15 H 5.915122 5.599099 4.368957 4.539830 6.502124 16 C 6.574416 5.818648 4.436280 4.094261 6.466107 17 O 7.055751 6.502422 5.155362 5.013582 7.272016 18 C 7.685298 6.759232 5.395074 4.805831 7.238078 19 C 7.715073 6.606125 5.327069 4.514570 6.881638 20 C 8.987077 7.820838 6.598436 5.716224 7.988990 21 C 10.088060 8.994668 7.718587 6.913320 9.245068 22 C 10.072881 9.114187 7.771875 7.111848 9.519043 23 C 8.959933 8.099073 6.728973 6.189835 8.613768 24 H 9.167115 8.443295 7.068178 6.673114 9.066337 25 H 11.043296 10.128572 8.777392 8.155532 10.565252 26 H 11.068033 9.936678 8.693333 7.845832 10.123089 27 H 9.226136 7.975222 6.857539 5.885772 7.996692 28 H 6.900853 5.714616 4.500100 3.594069 5.903698 29 H 5.055200 4.038577 2.714984 2.115703 4.502329 11 12 13 14 15 11 H 0.000000 12 H 2.479321 0.000000 13 H 4.286462 2.469644 0.000000 14 O 6.023209 4.756577 2.396044 0.000000 15 H 6.983037 5.762597 3.371394 1.016201 0.000000 16 C 7.647295 7.050801 4.947408 2.785384 2.170414 17 O 8.138804 7.169563 4.841618 2.490793 1.547881 18 C 8.728863 8.382610 6.384252 4.276567 3.623332 19 C 8.695797 8.747716 7.025550 5.147806 4.682671 20 C 9.934860 10.099831 8.404934 6.503012 5.972379 21 C 11.072189 11.023326 9.141539 7.074848 6.385670 22 C 11.105808 10.744829 8.667263 6.476530 5.662317 23 C 10.016328 9.488817 7.340633 5.116109 4.281383 24 H 10.241053 9.450545 7.166178 4.893577 3.956278 25 H 12.086306 11.608705 9.450514 7.220123 6.338866 26 H 12.031417 12.064574 10.214936 8.158277 7.462456 27 H 10.111010 10.527744 9.018602 7.261149 6.825181 28 H 7.841226 8.116600 6.617863 4.986822 4.726747 29 H 6.059616 6.094135 4.607447 3.311622 3.372260 16 17 18 19 20 16 C 0.000000 17 O 1.258996 0.000000 18 C 1.491741 2.367390 0.000000 19 C 2.537742 3.638764 1.399799 0.000000 20 C 3.806300 4.778714 2.421656 1.389683 0.000000 21 C 4.289539 4.990694 2.798509 2.410442 1.391825 22 C 3.770418 4.161296 2.421645 2.782686 2.409994 23 C 2.484964 2.778805 1.400128 2.410860 2.780934 24 H 2.655195 2.439225 2.141507 3.386237 3.862699 25 H 4.628507 4.804333 3.401280 3.866017 3.392582 26 H 5.372941 6.048805 3.881979 3.392016 2.149741 27 H 4.679475 5.734907 3.400585 2.144427 1.083221 28 H 2.774094 3.995433 2.160724 1.081829 2.134855 29 H 2.181629 3.301455 2.756120 2.691098 4.012365 21 22 23 24 25 21 C 0.000000 22 C 1.393243 0.000000 23 C 2.409072 1.387630 0.000000 24 H 3.394152 2.151242 1.081840 0.000000 25 H 2.151060 1.083337 2.143965 2.479222 0.000000 26 H 1.083470 2.151640 3.391010 4.291075 2.479500 27 H 2.150251 3.393038 3.864117 4.945855 4.289510 28 H 3.383367 3.864286 3.398380 4.287999 4.947618 29 H 5.037714 5.076465 4.115682 4.620014 6.096025 26 27 28 29 26 H 0.000000 27 H 2.477941 0.000000 28 H 4.274946 2.451115 0.000000 29 H 6.038688 4.466519 2.076303 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.001323 -0.093042 -0.027253 2 6 0 1.209576 -0.747948 -0.113972 3 6 0 2.524848 -0.087694 -0.025285 4 6 0 3.667987 -0.860057 0.218935 5 6 0 4.916266 -0.259755 0.317930 6 6 0 5.044252 1.117739 0.165805 7 6 0 3.915285 1.893475 -0.087554 8 6 0 2.665719 1.297608 -0.181889 9 1 0 1.802929 1.913407 -0.398641 10 1 0 4.010073 2.964528 -0.218055 11 1 0 6.018752 1.585183 0.239736 12 1 0 5.790660 -0.868366 0.513791 13 1 0 3.567925 -1.930167 0.337260 14 8 0 1.254128 -2.064063 -0.270561 15 1 0 0.282991 -2.362937 -0.285813 16 6 0 -1.232346 -0.819100 -0.109700 17 8 0 -1.236522 -2.070821 -0.244783 18 6 0 -2.540451 -0.107975 -0.017753 19 6 0 -2.661309 1.276823 -0.182570 20 6 0 -3.905539 1.890495 -0.101836 21 6 0 -5.043790 1.131249 0.153322 22 6 0 -4.934465 -0.247760 0.319174 23 6 0 -3.693854 -0.862668 0.228130 24 1 0 -3.598242 -1.933414 0.349539 25 1 0 -5.818015 -0.842211 0.518143 26 1 0 -6.012620 1.611642 0.220397 27 1 0 -3.986586 2.961702 -0.240812 28 1 0 -1.791011 1.883072 -0.395637 29 1 0 -0.008713 0.968305 0.149936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3234661 0.2014070 0.1759105 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.7248012342 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.20D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.55D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123060/Gau-1405338.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000004 -0.000001 -0.000008 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= 16133283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 930. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1443 472. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1136 232. Error on total polarization charges = 0.01665 SCF Done: E(RB3LYP) = -729.501508331 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 -0.000004881 0.000005266 0.000011441 2 6 0.000013813 -0.000014193 -0.000012807 3 6 0.000000353 0.000000679 0.000004948 4 6 -0.000001152 -0.000001869 -0.000013175 5 6 0.000001709 -0.000000563 -0.000002279 6 6 0.000001659 -0.000002385 -0.000005684 7 6 -0.000001970 0.000001191 0.000009996 8 6 -0.000012556 0.000004845 0.000001925 9 1 0.000002385 0.000000522 0.000001812 10 1 0.000001419 -0.000000887 0.000000227 11 1 0.000001484 -0.000000990 -0.000000497 12 1 0.000002081 -0.000001463 -0.000000529 13 1 0.000003068 -0.000000416 -0.000000256 14 8 -0.000022287 0.000009313 -0.000015430 15 1 0.000015272 -0.000000653 0.000019360 16 6 -0.000021229 -0.000003777 0.000012321 17 8 0.000019797 0.000001519 -0.000011743 18 6 0.000002862 -0.000001925 -0.000011427 19 6 -0.000013174 0.000005045 0.000010982 20 6 -0.000011203 0.000002352 -0.000003980 21 6 0.000007028 -0.000002910 0.000001070 22 6 -0.000000758 0.000001351 0.000003643 23 6 0.000011009 0.000000685 0.000010705 24 1 0.000001221 0.000000234 -0.000001796 25 1 0.000001211 -0.000000274 -0.000000700 26 1 0.000000311 0.000000167 -0.000000954 27 1 -0.000000316 -0.000000433 -0.000001587 28 1 0.000001985 -0.000001315 -0.000000243 29 1 0.000000856 0.000000883 -0.000005343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022287 RMS 0.000007473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024205 RMS 0.000004340 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 1 2 3 4 5 6 7 8 9 10 DE= -7.47D-08 DEPred=-8.68D-08 R= 8.61D-01 Trust test= 8.61D-01 RLast= 2.50D-03 DXMaxT set to 1.04D-01 ITU= 0 0 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00233 0.00996 0.01706 0.01728 0.01791 Eigenvalues --- 0.02005 0.02103 0.02114 0.02155 0.02159 Eigenvalues --- 0.02170 0.02172 0.02196 0.02198 0.02200 Eigenvalues --- 0.02205 0.02210 0.02214 0.02215 0.02225 Eigenvalues --- 0.02228 0.02230 0.02450 0.02803 0.04543 Eigenvalues --- 0.11820 0.14953 0.15243 0.15896 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16044 0.19787 0.21401 0.21926 Eigenvalues --- 0.22003 0.22014 0.22136 0.23443 0.23473 Eigenvalues --- 0.24274 0.25000 0.25068 0.30624 0.30978 Eigenvalues --- 0.33724 0.35522 0.35557 0.35574 0.35582 Eigenvalues --- 0.35586 0.35595 0.35632 0.35760 0.35769 Eigenvalues --- 0.35838 0.36096 0.36846 0.39686 0.42142 Eigenvalues --- 0.42416 0.42561 0.42700 0.45902 0.46097 Eigenvalues --- 0.46350 0.46504 0.47147 0.47272 0.47622 Eigenvalues --- 0.47717 0.48729 0.51929 0.63632 0.74455 Eigenvalues --- 1.05715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.75560835D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13966 0.01304 -0.08046 -0.02587 -0.04596 RFO-DIIS coefs: 0.02261 -0.01831 -0.00471 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055478 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60227 -0.00001 0.00004 -0.00006 -0.00002 2.60225 R2 2.70956 -0.00000 0.00008 -0.00008 -0.00000 2.70956 R3 2.03350 0.00000 -0.00003 0.00004 0.00001 2.03351 R4 2.78614 -0.00000 0.00006 -0.00006 -0.00000 2.78613 R5 2.50605 0.00001 -0.00004 0.00004 0.00000 2.50605 R6 2.64761 -0.00001 0.00004 -0.00006 -0.00002 2.64759 R7 2.64793 -0.00001 0.00001 -0.00003 -0.00002 2.64791 R8 2.62418 0.00000 -0.00000 0.00001 0.00000 2.62418 R9 2.04331 -0.00000 0.00001 -0.00001 -0.00001 2.04330 R10 2.63006 -0.00000 0.00002 -0.00002 -0.00000 2.63005 R11 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R12 2.63244 -0.00001 0.00003 -0.00004 -0.00002 2.63242 R13 2.04721 0.00000 -0.00000 0.00001 0.00000 2.04721 R14 2.62214 0.00000 0.00001 0.00000 0.00001 2.62215 R15 2.04682 0.00000 -0.00001 0.00001 0.00000 2.04682 R16 2.04457 -0.00000 -0.00000 -0.00000 -0.00000 2.04457 R17 1.92034 -0.00002 0.00002 -0.00006 -0.00005 1.92029 R18 2.37916 -0.00002 -0.00005 0.00001 -0.00004 2.37912 R19 2.81898 -0.00000 0.00008 -0.00009 -0.00001 2.81898 R20 2.64524 -0.00001 0.00001 -0.00004 -0.00003 2.64521 R21 2.64586 -0.00001 0.00004 -0.00006 -0.00003 2.64583 R22 2.62612 0.00000 0.00001 -0.00000 0.00001 2.62613 R23 2.04436 0.00000 -0.00001 0.00002 0.00001 2.04437 R24 2.63017 -0.00001 0.00002 -0.00004 -0.00002 2.63015 R25 2.04699 0.00000 -0.00001 0.00001 0.00000 2.04699 R26 2.63285 -0.00000 0.00001 -0.00001 0.00000 2.63285 R27 2.04746 0.00000 -0.00000 0.00001 0.00000 2.04747 R28 2.62224 0.00000 0.00000 -0.00000 0.00000 2.62224 R29 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 R30 2.04438 -0.00000 0.00001 -0.00001 -0.00000 2.04438 A1 2.10654 0.00000 0.00003 -0.00004 -0.00001 2.10653 A2 2.08016 0.00000 0.00004 0.00002 0.00006 2.08022 A3 2.09542 -0.00000 -0.00007 0.00003 -0.00005 2.09537 A4 2.17241 0.00001 -0.00008 0.00008 0.00001 2.17242 A5 2.10470 -0.00000 0.00008 -0.00008 -0.00000 2.10470 A6 2.00597 -0.00001 -0.00000 -0.00001 -0.00001 2.00596 A7 2.08459 -0.00000 -0.00001 0.00001 -0.00000 2.08459 A8 2.12433 0.00000 -0.00001 0.00002 0.00001 2.12434 A9 2.07426 -0.00000 0.00002 -0.00003 -0.00000 2.07425 A10 2.10314 0.00000 -0.00001 0.00001 0.00000 2.10314 A11 2.08191 -0.00000 0.00001 -0.00001 0.00000 2.08191 A12 2.09811 -0.00000 -0.00001 -0.00000 -0.00001 2.09810 A13 2.09755 0.00000 -0.00001 0.00002 0.00000 2.09755 A14 2.08936 0.00000 0.00001 0.00000 0.00001 2.08937 A15 2.09628 -0.00000 0.00001 -0.00002 -0.00001 2.09627 A16 2.09037 -0.00000 0.00002 -0.00003 -0.00001 2.09036 A17 2.09708 0.00000 -0.00002 0.00003 0.00001 2.09709 A18 2.09572 0.00000 -0.00000 0.00001 0.00000 2.09573 A19 2.09793 0.00000 -0.00000 0.00001 0.00001 2.09794 A20 2.09630 -0.00000 0.00000 -0.00002 -0.00001 2.09629 A21 2.08893 0.00000 -0.00000 0.00001 0.00000 2.08893 A22 2.10306 0.00000 -0.00002 0.00002 0.00000 2.10306 A23 2.10008 0.00000 0.00002 -0.00000 0.00001 2.10009 A24 2.07983 -0.00000 0.00000 -0.00002 -0.00001 2.07982 A25 1.83542 0.00001 0.00008 -0.00003 0.00005 1.83547 A26 2.10886 0.00000 0.00008 -0.00004 0.00004 2.10890 A27 2.10545 -0.00001 -0.00011 0.00004 -0.00007 2.10538 A28 2.06878 0.00000 0.00003 -0.00000 0.00003 2.06881 A29 2.14130 0.00000 -0.00003 0.00001 -0.00002 2.14127 A30 2.06718 -0.00000 -0.00001 0.00001 0.00000 2.06718 A31 2.07464 0.00000 0.00004 -0.00002 0.00002 2.07466 A32 2.10287 0.00000 -0.00003 0.00002 -0.00001 2.10286 A33 2.10380 0.00000 -0.00002 0.00001 -0.00001 2.10379 A34 2.07630 -0.00000 0.00005 -0.00003 0.00002 2.07632 A35 2.09668 0.00000 -0.00001 0.00001 0.00000 2.09668 A36 2.09005 0.00000 0.00001 -0.00000 0.00001 2.09006 A37 2.09646 -0.00000 -0.00001 -0.00001 -0.00001 2.09644 A38 2.09161 -0.00000 0.00003 -0.00004 -0.00000 2.09160 A39 2.09528 0.00000 -0.00001 0.00001 -0.00000 2.09527 A40 2.09630 0.00000 -0.00002 0.00003 0.00001 2.09631 A41 2.09549 0.00000 -0.00002 0.00002 0.00000 2.09549 A42 2.09553 -0.00000 -0.00001 -0.00001 -0.00001 2.09551 A43 2.09216 0.00000 0.00003 -0.00001 0.00001 2.09217 A44 2.10502 0.00000 -0.00002 0.00001 -0.00001 2.10500 A45 2.07190 0.00000 0.00001 0.00000 0.00001 2.07191 A46 2.10626 -0.00000 0.00001 -0.00001 -0.00000 2.10626 D1 -3.12955 0.00000 0.00011 -0.00003 0.00008 -3.12947 D2 -0.00435 -0.00000 0.00003 -0.00009 -0.00006 -0.00441 D3 -0.03766 0.00000 0.00003 0.00002 0.00005 -0.03761 D4 3.08755 -0.00000 -0.00005 -0.00004 -0.00009 3.08746 D5 0.01685 0.00000 -0.00002 0.00007 0.00005 0.01690 D6 -3.13990 -0.00000 -0.00006 0.00006 -0.00000 -3.13990 D7 -3.07461 0.00000 0.00006 0.00002 0.00008 -3.07454 D8 0.05183 -0.00000 0.00002 0.00001 0.00002 0.05185 D9 2.85614 0.00000 0.00006 0.00010 0.00016 2.85629 D10 -0.28784 0.00000 0.00006 0.00012 0.00018 -0.28767 D11 -0.26990 0.00000 0.00013 0.00016 0.00029 -0.26961 D12 2.86930 0.00000 0.00013 0.00018 0.00031 2.86961 D13 -0.01319 0.00000 0.00004 0.00002 0.00006 -0.01313 D14 3.11351 -0.00000 -0.00003 -0.00003 -0.00007 3.11344 D15 -3.13209 -0.00000 0.00001 -0.00003 -0.00003 -3.13211 D16 0.00162 0.00000 -0.00003 0.00003 0.00001 0.00163 D17 0.01182 -0.00000 0.00000 -0.00005 -0.00005 0.01178 D18 -3.13766 -0.00000 -0.00003 0.00002 -0.00001 -3.13767 D19 3.13657 0.00000 -0.00000 0.00002 0.00002 3.13658 D20 -0.02744 0.00000 0.00001 0.00001 0.00002 -0.02742 D21 -0.00740 0.00000 -0.00000 0.00004 0.00004 -0.00736 D22 3.11178 0.00000 0.00001 0.00003 0.00004 3.11182 D23 -0.00771 0.00000 0.00000 0.00002 0.00002 -0.00769 D24 3.13428 0.00000 -0.00002 0.00006 0.00004 3.13432 D25 -3.14135 -0.00000 0.00003 -0.00004 -0.00001 -3.14136 D26 0.00065 0.00000 0.00001 -0.00001 0.00000 0.00065 D27 -0.00099 0.00000 -0.00001 0.00001 0.00001 -0.00098 D28 -3.13792 -0.00000 -0.00001 0.00001 -0.00000 -3.13792 D29 3.14020 -0.00000 0.00001 -0.00002 -0.00001 3.14019 D30 0.00327 -0.00000 0.00000 -0.00002 -0.00002 0.00325 D31 0.00541 -0.00000 0.00001 -0.00002 -0.00002 0.00539 D32 -3.12947 -0.00000 0.00000 -0.00002 -0.00002 -3.12948 D33 -3.14084 -0.00000 0.00002 -0.00002 -0.00001 -3.14085 D34 0.00747 -0.00000 0.00001 -0.00002 -0.00001 0.00746 D35 -0.00115 -0.00000 -0.00000 -0.00000 -0.00001 -0.00115 D36 -3.12059 -0.00000 -0.00001 0.00000 -0.00001 -3.12060 D37 3.13376 -0.00000 0.00000 -0.00001 -0.00000 3.13375 D38 0.01432 -0.00000 -0.00001 -0.00000 -0.00001 0.01431 D39 0.28448 0.00000 0.00071 -0.00002 0.00069 0.28518 D40 -2.87045 0.00000 0.00066 0.00004 0.00070 -2.86975 D41 -2.87192 0.00000 0.00067 -0.00003 0.00064 -2.87128 D42 0.25633 0.00000 0.00062 0.00002 0.00065 0.25698 D43 3.12932 -0.00000 -0.00003 -0.00001 -0.00003 3.12929 D44 0.01062 0.00000 -0.00002 0.00004 0.00002 0.01064 D45 0.00113 -0.00000 0.00002 -0.00006 -0.00004 0.00108 D46 -3.11758 -0.00000 0.00003 -0.00002 0.00001 -3.11756 D47 -3.13891 0.00000 -0.00001 0.00002 0.00001 -3.13890 D48 0.00686 -0.00000 0.00002 -0.00003 -0.00001 0.00684 D49 -0.01014 0.00000 -0.00006 0.00008 0.00001 -0.01012 D50 3.13563 0.00000 -0.00003 0.00002 -0.00001 3.13562 D51 0.00754 0.00000 0.00003 0.00001 0.00004 0.00758 D52 -3.13126 0.00000 0.00004 0.00001 0.00004 -3.13122 D53 3.12660 -0.00000 0.00002 -0.00003 -0.00002 3.12659 D54 -0.01220 -0.00000 0.00003 -0.00004 -0.00001 -0.01222 D55 -0.00729 0.00000 -0.00003 0.00003 -0.00001 -0.00729 D56 3.13681 -0.00000 -0.00003 0.00001 -0.00002 3.13680 D57 3.13151 0.00000 -0.00004 0.00003 -0.00001 3.13150 D58 -0.00757 -0.00000 -0.00004 0.00001 -0.00002 -0.00760 D59 -0.00168 -0.00000 -0.00001 -0.00001 -0.00002 -0.00170 D60 3.14134 0.00000 -0.00002 0.00002 -0.00001 3.14134 D61 3.13740 -0.00000 -0.00001 0.00000 -0.00001 3.13739 D62 -0.00276 0.00000 -0.00003 0.00004 0.00001 -0.00275 D63 0.01047 -0.00000 0.00005 -0.00004 0.00002 0.01049 D64 -3.13538 0.00000 0.00002 0.00002 0.00004 -3.13534 D65 -3.13255 -0.00000 0.00007 -0.00007 0.00000 -3.13255 D66 0.00478 -0.00000 0.00004 -0.00001 0.00002 0.00481 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002485 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-7.567911D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011855 -0.002579 0.003626 2 6 0 -0.006449 -0.015552 1.380607 3 6 0 1.212116 -0.001817 2.210454 4 6 0 1.116382 0.327064 3.568982 5 6 0 2.251429 0.357753 4.368416 6 6 0 3.496779 0.052182 3.827367 7 6 0 3.601396 -0.286128 2.480112 8 6 0 2.470039 -0.312692 1.677174 9 1 0 2.567715 -0.596787 0.637779 10 1 0 4.566223 -0.535846 2.055940 11 1 0 4.381515 0.072944 4.452214 12 1 0 2.163581 0.620279 5.415648 13 1 0 0.148639 0.564585 3.988744 14 8 0 -1.145375 -0.023332 2.059910 15 1 0 -1.876076 -0.004682 1.353976 16 6 0 -1.247651 -0.002651 -0.723492 17 8 0 -2.351976 0.003710 -0.118972 18 6 0 -1.251786 0.009239 -2.215177 19 6 0 -0.121784 -0.310756 -2.976814 20 6 0 -0.180948 -0.299090 -4.365192 21 6 0 -1.365995 0.040826 -5.011157 22 6 0 -2.496423 0.361243 -4.262429 23 6 0 -2.441113 0.339442 -2.876072 24 1 0 -3.314403 0.580869 -2.284927 25 1 0 -3.420640 0.626579 -4.761464 26 1 0 -1.409414 0.053821 -6.093681 27 1 0 0.698022 -0.558077 -4.942867 28 1 0 0.804898 -0.591436 -2.494273 29 1 0 0.924092 0.054361 -0.524318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377053 0.000000 3 C 2.523528 1.474359 0.000000 4 C 3.754111 2.483368 1.401045 0.000000 5 C 4.929876 3.763558 2.422037 1.388657 0.000000 6 C 5.189847 4.273620 2.799466 2.410107 1.391763 7 C 4.389642 3.781357 2.421199 2.781535 2.408877 8 C 3.009440 2.511820 1.401215 2.412595 2.782098 9 H 2.722024 2.741523 2.159848 3.398797 3.863785 10 H 5.045311 4.651463 3.399867 3.864624 3.391804 11 H 6.252786 5.356942 3.882804 3.392016 2.150675 12 H 5.866042 4.625458 3.400817 2.143076 1.083204 13 H 4.028473 2.676376 2.148048 1.081269 2.146778 14 O 2.348106 1.326147 2.362391 2.741463 4.124646 15 H 2.301905 1.869848 3.204761 3.737795 5.123915 16 C 1.433839 2.442946 3.828642 4.911487 6.188779 17 O 2.343339 2.783991 4.257817 5.072974 6.438426 18 C 2.541782 3.805410 5.065288 6.258253 7.465767 19 C 2.998346 4.368932 5.364931 6.692333 7.747996 20 C 4.382133 5.755437 6.728159 8.063886 9.089764 21 C 5.194577 6.534998 7.668125 8.936606 10.057961 22 C 4.950220 6.179467 7.468821 8.624647 9.850563 23 C 3.782980 4.916597 6.271785 7.361701 8.631505 24 H 4.060137 4.973372 6.406040 7.346055 8.677283 25 H 5.892515 7.056492 8.394340 9.490553 10.751713 26 H 6.255678 7.605137 8.708282 9.991064 11.088265 27 H 5.027952 6.385683 7.193311 8.567968 9.484292 28 H 2.693203 4.000578 4.758985 6.140337 7.077423 29 H 1.076087 2.121211 2.750471 4.106878 5.078653 6 7 8 9 10 6 C 0.000000 7 C 1.393017 0.000000 8 C 2.410531 1.387581 0.000000 9 H 3.384936 2.135226 1.081939 0.000000 10 H 2.151149 1.083131 2.141786 2.451311 0.000000 11 H 1.083338 2.150978 3.391652 4.276485 2.479289 12 H 2.150066 3.392088 3.865299 4.946979 4.289166 13 H 3.390965 3.862799 3.391441 4.292980 4.945880 14 O 4.967817 4.772574 3.647114 4.017257 5.734548 15 H 5.915105 5.599115 4.368987 4.539913 6.502161 16 C 6.574416 5.818651 4.436276 4.094274 6.466118 17 O 7.055769 6.502452 5.155394 5.013645 7.272059 18 C 7.685249 6.759168 5.394999 4.805749 7.238010 19 C 7.715089 6.606112 5.327021 4.514477 6.881619 20 C 8.987052 7.820772 6.598341 5.716074 7.988906 21 C 10.087924 8.994497 7.718414 6.913112 9.244870 22 C 10.072676 9.113964 7.771668 7.111636 9.518799 23 C 8.959753 8.098886 6.728800 6.189672 8.613572 24 H 9.166889 8.443077 7.067989 6.672961 9.066115 25 H 11.043036 10.128299 8.777151 8.155296 10.564952 26 H 11.067878 9.936483 8.693139 7.845598 10.122858 27 H 9.226184 7.975221 6.857492 5.885649 7.996672 28 H 6.900986 5.714728 4.500152 3.594066 5.903821 29 H 5.055283 4.038624 2.715004 2.115647 4.502355 11 12 13 14 15 11 H 0.000000 12 H 2.479316 0.000000 13 H 4.286462 2.469645 0.000000 14 O 6.023197 4.756512 2.395938 0.000000 15 H 6.983018 5.762515 3.371281 1.016176 0.000000 16 C 7.647298 7.050787 4.947379 2.785358 2.170437 17 O 8.138823 7.169549 4.841589 2.490812 1.547943 18 C 8.728817 8.382577 6.384218 4.276536 3.623367 19 C 8.695826 8.747750 7.025550 5.147712 4.682623 20 C 9.934844 10.099846 8.404928 6.502930 5.972355 21 C 11.072050 11.023245 9.141480 7.074799 6.385701 22 C 11.105591 10.744669 8.667154 6.476512 5.662397 23 C 10.016139 9.488661 7.340518 5.116098 4.281471 24 H 10.240811 9.450329 7.166023 4.893603 3.956422 25 H 12.086025 11.608496 9.450383 7.220135 6.338988 26 H 12.031256 12.064486 10.214876 8.158230 7.462492 27 H 10.111076 10.527830 9.018640 7.261057 6.825134 28 H 7.841383 8.116719 6.617898 4.986672 4.726619 29 H 6.059702 6.094243 4.607536 3.311641 3.372301 16 17 18 19 20 16 C 0.000000 17 O 1.258975 0.000000 18 C 1.491738 2.367388 0.000000 19 C 2.537709 3.638668 1.399782 0.000000 20 C 3.806273 4.778644 2.421637 1.389687 0.000000 21 C 4.289518 4.990693 2.798490 2.410441 1.391816 22 C 3.770401 4.161362 2.421626 2.782678 2.409985 23 C 2.484950 2.778896 1.400112 2.410849 2.780926 24 H 2.655191 2.439414 2.141499 3.386225 3.862690 25 H 4.628501 4.804450 3.401266 3.866008 3.392566 26 H 5.372921 6.048808 3.881961 3.392015 2.149732 27 H 4.679452 5.734811 3.400572 2.144438 1.083222 28 H 2.774039 3.995261 2.160706 1.081834 2.134876 29 H 2.181602 3.301438 2.755990 2.691078 4.012275 21 22 23 24 25 21 C 0.000000 22 C 1.393244 0.000000 23 C 2.409075 1.387632 0.000000 24 H 3.394152 2.151242 1.081838 0.000000 25 H 2.151051 1.083335 2.143974 2.479236 0.000000 26 H 1.083472 2.151645 3.391016 4.291080 2.479493 27 H 2.150236 3.393026 3.864111 4.945847 4.289487 28 H 3.383376 3.864284 3.398366 4.287979 4.947614 29 H 5.037500 5.076177 4.115412 4.619718 6.095698 26 27 28 29 26 H 0.000000 27 H 2.477918 0.000000 28 H 4.274958 2.451152 0.000000 29 H 6.038464 4.466516 2.076532 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.001286 -0.093067 -0.027349 2 6 0 1.209552 -0.747925 -0.114123 3 6 0 2.524808 -0.087664 -0.025288 4 6 0 3.667966 -0.860067 0.218663 5 6 0 4.916242 -0.259772 0.317761 6 6 0 5.044202 1.117765 0.166035 7 6 0 3.915207 1.893544 -0.087018 8 6 0 2.665644 1.297679 -0.181464 9 1 0 1.802838 1.913539 -0.397967 10 1 0 4.009971 2.964640 -0.217192 11 1 0 6.018696 1.585210 0.240048 12 1 0 5.790664 -0.868420 0.513376 13 1 0 3.567936 -1.930212 0.336668 14 8 0 1.254140 -2.064035 -0.270753 15 1 0 0.283049 -2.362969 -0.286048 16 6 0 -1.232351 -0.819170 -0.109856 17 8 0 -1.236529 -2.070865 -0.244985 18 6 0 -2.540434 -0.108021 -0.017834 19 6 0 -2.661335 1.276676 -0.183332 20 6 0 -3.905549 1.890382 -0.102537 21 6 0 -5.043706 1.131275 0.153405 22 6 0 -4.934314 -0.247643 0.319978 23 6 0 -3.693728 -0.862593 0.228841 24 1 0 -3.598072 -1.933274 0.350770 25 1 0 -5.817799 -0.841978 0.519564 26 1 0 -6.012515 1.611704 0.220543 27 1 0 -3.986662 2.961511 -0.242083 28 1 0 -1.791096 1.882797 -0.397030 29 1 0 -0.008845 0.968263 0.149957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3234190 0.2014111 0.1759149 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.7296170159 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.20D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.55D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123060/Gau-1405338.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000001 -0.000002 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= 16133283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1724 660. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2160 781. Error on total polarization charges = 0.01665 SCF Done: E(RB3LYP) = -729.501508339 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 -0.000005329 -0.000001097 0.000009350 2 6 0.000017087 0.000003604 -0.000011858 3 6 -0.000004243 -0.000000683 0.000001550 4 6 0.000001047 -0.000002753 -0.000001941 5 6 0.000000129 -0.000000198 -0.000000454 6 6 0.000000981 -0.000000664 -0.000001539 7 6 -0.000000328 -0.000000458 0.000001282 8 6 -0.000002414 0.000000652 0.000001179 9 1 0.000002004 -0.000000272 0.000000372 10 1 0.000000468 -0.000000866 -0.000001051 11 1 0.000000535 -0.000001059 -0.000000405 12 1 0.000000555 -0.000000248 -0.000000077 13 1 0.000001588 0.000000386 0.000000458 14 8 -0.000019767 0.000001440 -0.000005209 15 1 0.000013128 0.000000318 0.000012053 16 6 -0.000005715 -0.000000906 0.000001841 17 8 0.000004586 0.000000954 -0.000005881 18 6 0.000000822 0.000001563 -0.000001103 19 6 -0.000004462 0.000000630 0.000003037 20 6 -0.000003330 0.000000383 -0.000002127 21 6 0.000002587 -0.000000236 -0.000000253 22 6 -0.000001644 0.000001003 0.000002072 23 6 0.000002865 -0.000001094 0.000001356 24 1 -0.000000588 0.000000884 -0.000000399 25 1 -0.000000427 0.000000642 0.000000277 26 1 -0.000000541 -0.000000062 0.000000148 27 1 0.000000225 -0.000000290 -0.000000054 28 1 0.000000397 -0.000000579 -0.000001950 29 1 -0.000000221 -0.000000995 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019767 RMS 0.000004201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017563 RMS 0.000002323 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 1 2 3 4 5 6 7 8 9 10 11 DE= -7.30D-09 DEPred=-7.57D-09 R= 9.64D-01 Trust test= 9.64D-01 RLast= 1.45D-03 DXMaxT set to 1.04D-01 ITU= 0 0 0 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00251 0.00783 0.01708 0.01742 0.01800 Eigenvalues --- 0.01998 0.02100 0.02120 0.02156 0.02158 Eigenvalues --- 0.02170 0.02177 0.02196 0.02198 0.02200 Eigenvalues --- 0.02205 0.02211 0.02215 0.02216 0.02225 Eigenvalues --- 0.02228 0.02232 0.02513 0.03222 0.04621 Eigenvalues --- 0.11890 0.14746 0.15257 0.15887 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16103 0.19585 0.21708 0.21913 Eigenvalues --- 0.22005 0.22018 0.22339 0.23387 0.23474 Eigenvalues --- 0.24165 0.24891 0.25132 0.30768 0.31662 Eigenvalues --- 0.33691 0.35267 0.35538 0.35566 0.35582 Eigenvalues --- 0.35585 0.35594 0.35600 0.35727 0.35771 Eigenvalues --- 0.35839 0.36051 0.37040 0.38923 0.42134 Eigenvalues --- 0.42443 0.42560 0.42777 0.46036 0.46116 Eigenvalues --- 0.46389 0.46585 0.47153 0.47320 0.47631 Eigenvalues --- 0.47768 0.48818 0.51234 0.63253 0.73927 Eigenvalues --- 1.05597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.18284550D-09. DIIS inversion failure, remove point 10. 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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12937 -0.12937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019811 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60225 -0.00000 -0.00000 -0.00001 -0.00001 2.60224 R2 2.70956 0.00000 -0.00000 0.00002 0.00001 2.70958 R3 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R4 2.78613 -0.00000 -0.00000 0.00000 0.00000 2.78614 R5 2.50605 0.00001 0.00000 0.00002 0.00002 2.50607 R6 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R7 2.64791 -0.00000 -0.00000 -0.00000 -0.00001 2.64791 R8 2.62418 -0.00000 0.00000 0.00000 0.00000 2.62418 R9 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R10 2.63005 -0.00000 -0.00000 0.00000 0.00000 2.63005 R11 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 R12 2.63242 -0.00000 -0.00000 -0.00000 -0.00001 2.63241 R13 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 R14 2.62215 -0.00000 0.00000 0.00000 0.00000 2.62215 R15 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 R16 2.04457 -0.00000 -0.00000 -0.00000 -0.00000 2.04457 R17 1.92029 -0.00002 -0.00001 -0.00005 -0.00006 1.92023 R18 2.37912 -0.00001 -0.00001 -0.00002 -0.00003 2.37909 R19 2.81898 0.00000 -0.00000 0.00002 0.00002 2.81899 R20 2.64521 -0.00000 -0.00000 -0.00001 -0.00001 2.64519 R21 2.64583 -0.00000 -0.00000 -0.00000 -0.00001 2.64582 R22 2.62613 0.00000 0.00000 0.00001 0.00001 2.62614 R23 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R24 2.63015 -0.00000 -0.00000 -0.00001 -0.00001 2.63014 R25 2.04699 0.00000 0.00000 0.00000 0.00000 2.04700 R26 2.63285 0.00000 0.00000 0.00000 0.00000 2.63285 R27 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 R28 2.62224 -0.00000 0.00000 -0.00000 -0.00000 2.62224 R29 2.04721 0.00000 -0.00000 -0.00000 -0.00000 2.04721 R30 2.04438 0.00000 -0.00000 -0.00000 -0.00000 2.04438 A1 2.10653 0.00001 -0.00000 0.00002 0.00002 2.10654 A2 2.08022 -0.00000 0.00001 0.00000 0.00001 2.08023 A3 2.09537 -0.00000 -0.00001 -0.00002 -0.00003 2.09534 A4 2.17242 0.00001 0.00000 0.00002 0.00002 2.17244 A5 2.10470 -0.00000 -0.00000 -0.00000 -0.00000 2.10469 A6 2.00596 -0.00001 -0.00000 -0.00002 -0.00002 2.00595 A7 2.08459 0.00000 -0.00000 -0.00000 -0.00000 2.08459 A8 2.12434 0.00000 0.00000 0.00001 0.00001 2.12435 A9 2.07425 -0.00000 -0.00000 -0.00001 -0.00001 2.07425 A10 2.10314 0.00000 0.00000 0.00001 0.00001 2.10315 A11 2.08191 0.00000 0.00000 0.00001 0.00001 2.08192 A12 2.09810 -0.00000 -0.00000 -0.00001 -0.00001 2.09809 A13 2.09755 0.00000 0.00000 -0.00000 0.00000 2.09755 A14 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A15 2.09627 0.00000 -0.00000 -0.00000 -0.00000 2.09626 A16 2.09036 -0.00000 -0.00000 -0.00000 -0.00001 2.09035 A17 2.09709 0.00000 0.00000 0.00000 0.00000 2.09709 A18 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A19 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A20 2.09629 0.00000 -0.00000 0.00000 -0.00000 2.09629 A21 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A22 2.10306 0.00000 0.00000 0.00000 0.00000 2.10307 A23 2.10009 0.00000 0.00000 0.00002 0.00002 2.10011 A24 2.07982 -0.00000 -0.00000 -0.00002 -0.00002 2.07980 A25 1.83547 -0.00000 0.00001 0.00003 0.00003 1.83550 A26 2.10890 0.00000 0.00001 0.00001 0.00001 2.10891 A27 2.10538 0.00000 -0.00001 -0.00000 -0.00001 2.10537 A28 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A29 2.14127 0.00000 -0.00000 0.00002 0.00002 2.14129 A30 2.06718 -0.00000 0.00000 -0.00002 -0.00002 2.06716 A31 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A32 2.10286 0.00000 -0.00000 0.00000 -0.00000 2.10286 A33 2.10379 0.00000 -0.00000 0.00002 0.00002 2.10380 A34 2.07632 -0.00000 0.00000 -0.00002 -0.00002 2.07630 A35 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A36 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A37 2.09644 0.00000 -0.00000 -0.00000 -0.00000 2.09644 A38 2.09160 -0.00000 -0.00000 -0.00000 -0.00000 2.09160 A39 2.09527 0.00000 -0.00000 0.00000 0.00000 2.09527 A40 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A41 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A42 2.09551 -0.00000 -0.00000 -0.00000 -0.00001 2.09551 A43 2.09217 0.00000 0.00000 0.00001 0.00001 2.09218 A44 2.10500 0.00000 -0.00000 0.00001 0.00000 2.10501 A45 2.07191 0.00000 0.00000 0.00000 0.00001 2.07192 A46 2.10626 -0.00000 -0.00000 -0.00001 -0.00001 2.10625 D1 -3.12947 -0.00000 0.00001 -0.00004 -0.00003 -3.12951 D2 -0.00441 -0.00000 -0.00001 0.00001 0.00000 -0.00440 D3 -0.03761 -0.00000 0.00001 0.00000 0.00001 -0.03760 D4 3.08746 0.00000 -0.00001 0.00006 0.00004 3.08750 D5 0.01690 0.00000 0.00001 -0.00000 0.00000 0.01690 D6 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D7 -3.07454 -0.00000 0.00001 -0.00005 -0.00004 -3.07457 D8 0.05185 -0.00000 0.00000 -0.00005 -0.00004 0.05181 D9 2.85629 0.00000 0.00002 0.00029 0.00031 2.85660 D10 -0.28767 0.00000 0.00002 0.00028 0.00030 -0.28736 D11 -0.26961 0.00000 0.00004 0.00023 0.00027 -0.26934 D12 2.86961 0.00000 0.00004 0.00023 0.00027 2.86988 D13 -0.01313 -0.00000 0.00001 -0.00001 -0.00001 -0.01313 D14 3.11344 0.00000 -0.00001 0.00004 0.00003 3.11347 D15 -3.13211 -0.00000 -0.00000 -0.00001 -0.00001 -3.13212 D16 0.00163 -0.00000 0.00000 -0.00001 -0.00001 0.00162 D17 0.01178 0.00000 -0.00001 -0.00000 -0.00001 0.01177 D18 -3.13767 0.00000 -0.00000 -0.00001 -0.00001 -3.13767 D19 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13659 D20 -0.02742 0.00000 0.00000 0.00002 0.00003 -0.02739 D21 -0.00736 -0.00000 0.00000 -0.00000 -0.00000 -0.00736 D22 3.11182 0.00000 0.00001 0.00002 0.00002 3.11184 D23 -0.00769 0.00000 0.00000 0.00000 0.00001 -0.00768 D24 3.13432 0.00000 0.00001 0.00000 0.00001 3.13433 D25 -3.14136 0.00000 -0.00000 0.00001 0.00001 -3.14135 D26 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D27 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D28 -3.13792 0.00000 -0.00000 -0.00000 -0.00000 -3.13792 D29 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 D30 0.00325 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D31 0.00539 -0.00000 -0.00000 -0.00000 -0.00001 0.00539 D32 -3.12948 -0.00000 -0.00000 -0.00001 -0.00001 -3.12950 D33 -3.14085 -0.00000 -0.00000 -0.00000 -0.00001 -3.14086 D34 0.00746 -0.00000 -0.00000 -0.00001 -0.00001 0.00745 D35 -0.00115 0.00000 -0.00000 0.00001 0.00001 -0.00114 D36 -3.12060 -0.00000 -0.00000 -0.00001 -0.00002 -3.12061 D37 3.13375 0.00000 -0.00000 0.00001 0.00001 3.13377 D38 0.01431 -0.00000 -0.00000 -0.00001 -0.00001 0.01430 D39 0.28518 0.00000 0.00009 -0.00008 0.00001 0.28519 D40 -2.86975 -0.00000 0.00009 -0.00009 -0.00000 -2.86975 D41 -2.87128 -0.00000 0.00008 -0.00008 0.00001 -2.87127 D42 0.25698 -0.00000 0.00008 -0.00009 -0.00001 0.25697 D43 3.12929 -0.00000 -0.00000 -0.00000 -0.00001 3.12928 D44 0.01064 -0.00000 0.00000 -0.00001 -0.00001 0.01063 D45 0.00108 0.00000 -0.00001 0.00001 0.00001 0.00109 D46 -3.11756 0.00000 0.00000 0.00000 0.00000 -3.11756 D47 -3.13890 0.00000 0.00000 0.00000 0.00001 -3.13890 D48 0.00684 0.00000 -0.00000 0.00001 0.00000 0.00685 D49 -0.01012 -0.00000 0.00000 -0.00001 -0.00001 -0.01013 D50 3.13562 -0.00000 -0.00000 -0.00001 -0.00001 3.13561 D51 0.00758 -0.00000 0.00001 -0.00001 -0.00000 0.00758 D52 -3.13122 -0.00000 0.00001 -0.00001 -0.00000 -3.13122 D53 3.12659 -0.00000 -0.00000 0.00000 0.00000 3.12659 D54 -0.01222 -0.00000 -0.00000 0.00000 -0.00000 -0.01222 D55 -0.00729 -0.00000 -0.00000 -0.00000 -0.00000 -0.00729 D56 3.13680 0.00000 -0.00000 0.00001 0.00000 3.13680 D57 3.13150 -0.00000 -0.00000 0.00000 0.00000 3.13150 D58 -0.00760 0.00000 -0.00000 0.00001 0.00000 -0.00759 D59 -0.00170 0.00000 -0.00000 0.00000 0.00000 -0.00170 D60 3.14134 0.00000 -0.00000 0.00001 0.00001 3.14134 D61 3.13739 -0.00000 -0.00000 -0.00000 -0.00000 3.13739 D62 -0.00275 -0.00000 0.00000 0.00000 0.00000 -0.00275 D63 0.01049 0.00000 0.00000 0.00000 0.00000 0.01049 D64 -3.13534 0.00000 0.00000 -0.00000 0.00000 -3.13534 D65 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D66 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000959 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-2.417232D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3771 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4338 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0761 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4744 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3261 -DE/DX = 0.0 ! ! R6 R(3,4) 1.401 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4012 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3887 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0813 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3918 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0832 -DE/DX = 0.0 ! ! R12 R(6,7) 1.393 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3876 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0162 -DE/DX = 0.0 ! ! R18 R(16,17) 1.259 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4917 -DE/DX = 0.0 ! ! R20 R(18,19) 1.3998 -DE/DX = 0.0 ! ! R21 R(18,23) 1.4001 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3897 -DE/DX = 0.0 ! ! R23 R(19,28) 1.0818 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3918 -DE/DX = 0.0 ! ! R25 R(20,27) 1.0832 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3932 -DE/DX = 0.0 ! ! R27 R(21,26) 1.0835 -DE/DX = 0.0 ! ! R28 R(22,23) 1.3876 -DE/DX = 0.0 ! ! R29 R(22,25) 1.0833 -DE/DX = 0.0 ! ! R30 R(23,24) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,16) 120.6951 -DE/DX = 0.0 ! ! A2 A(2,1,29) 119.1878 -DE/DX = 0.0 ! ! A3 A(16,1,29) 120.0557 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4704 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.5902 -DE/DX = 0.0 ! ! A6 A(3,2,14) 114.9333 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4381 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.7157 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.846 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5011 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.2849 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.2125 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1809 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.7118 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1072 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.7688 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.1543 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.0763 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.2031 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.1087 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.6871 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.4967 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.3261 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.1649 -DE/DX = 0.0 ! ! A25 A(2,14,15) 105.1648 -DE/DX = 0.0 ! ! A26 A(1,16,17) 120.831 -DE/DX = 0.0 ! ! A27 A(1,16,18) 120.6294 -DE/DX = 0.0 ! ! A28 A(17,16,18) 118.534 -DE/DX = 0.0 ! ! A29 A(16,18,19) 122.6858 -DE/DX = 0.0 ! ! A30 A(16,18,23) 118.4406 -DE/DX = 0.0 ! ! A31 A(19,18,23) 118.8693 -DE/DX = 0.0 ! ! A32 A(18,19,20) 120.4849 -DE/DX = 0.0 ! ! A33 A(18,19,28) 120.538 -DE/DX = 0.0 ! ! A34 A(20,19,28) 118.9643 -DE/DX = 0.0 ! ! A35 A(19,20,21) 120.131 -DE/DX = 0.0 ! ! A36 A(19,20,27) 119.7514 -DE/DX = 0.0 ! ! A37 A(21,20,27) 120.1174 -DE/DX = 0.0 ! ! A38 A(20,21,22) 119.8399 -DE/DX = 0.0 ! ! A39 A(20,21,26) 120.0503 -DE/DX = 0.0 ! ! A40 A(22,21,26) 120.1096 -DE/DX = 0.0 ! ! A41 A(21,22,23) 120.063 -DE/DX = 0.0 ! ! A42 A(21,22,25) 120.0641 -DE/DX = 0.0 ! ! A43 A(23,22,25) 119.8728 -DE/DX = 0.0 ! ! A44 A(18,23,22) 120.6079 -DE/DX = 0.0 ! ! A45 A(18,23,24) 118.7117 -DE/DX = 0.0 ! ! A46 A(22,23,24) 120.68 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -179.3057 -DE/DX = 0.0 ! ! D2 D(16,1,2,14) -0.2525 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) -2.1548 -DE/DX = 0.0 ! ! D4 D(29,1,2,14) 176.8984 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) 0.9683 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -179.903 -DE/DX = 0.0 ! ! D7 D(29,1,16,17) -176.1579 -DE/DX = 0.0 ! ! D8 D(29,1,16,18) 2.9708 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 163.6536 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -16.482 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -15.4476 -DE/DX = 0.0 ! ! D12 D(14,2,3,8) 164.4168 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) -0.7523 -DE/DX = 0.0 ! ! D14 D(3,2,14,15) 178.3869 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -179.4568 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 0.0933 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.6749 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -179.775 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 179.713 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -1.5709 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) -0.4219 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 178.2943 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.4406 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5834 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -179.9865 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 0.0375 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.0563 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) -179.7897 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) 179.9195 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) 0.1861 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.3089 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.3062 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -179.9575 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) 0.4274 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) -0.066 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -178.797 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) 179.5508 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) 0.8198 -DE/DX = 0.0 ! ! D39 D(1,16,18,19) 16.3393 -DE/DX = 0.0 ! ! D40 D(1,16,18,23) -164.4246 -DE/DX = 0.0 ! ! D41 D(17,16,18,19) -164.5123 -DE/DX = 0.0 ! ! D42 D(17,16,18,23) 14.7238 -DE/DX = 0.0 ! ! D43 D(16,18,19,20) 179.2951 -DE/DX = 0.0 ! ! D44 D(16,18,19,28) 0.6099 -DE/DX = 0.0 ! ! D45 D(23,18,19,20) 0.0621 -DE/DX = 0.0 ! ! D46 D(23,18,19,28) -178.6231 -DE/DX = 0.0 ! ! D47 D(16,18,23,22) -179.8458 -DE/DX = 0.0 ! ! D48 D(16,18,23,24) 0.3921 -DE/DX = 0.0 ! ! D49 D(19,18,23,22) -0.58 -DE/DX = 0.0 ! ! D50 D(19,18,23,24) 179.6579 -DE/DX = 0.0 ! ! D51 D(18,19,20,21) 0.4345 -DE/DX = 0.0 ! ! D52 D(18,19,20,27) -179.4057 -DE/DX = 0.0 ! ! D53 D(28,19,20,21) 179.1402 -DE/DX = 0.0 ! ! D54 D(28,19,20,27) -0.7 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.4178 -DE/DX = 0.0 ! ! D56 D(19,20,21,26) 179.7252 -DE/DX = 0.0 ! ! D57 D(27,20,21,22) 179.4218 -DE/DX = 0.0 ! ! D58 D(27,20,21,26) -0.4352 -DE/DX = 0.0 ! ! D59 D(20,21,22,23) -0.0976 -DE/DX = 0.0 ! ! D60 D(20,21,22,25) 179.9854 -DE/DX = 0.0 ! ! D61 D(26,21,22,23) 179.7594 -DE/DX = 0.0 ! ! D62 D(26,21,22,25) -0.1577 -DE/DX = 0.0 ! ! D63 D(21,22,23,18) 0.6008 -DE/DX = 0.0 ! ! D64 D(21,22,23,24) -179.6419 -DE/DX = 0.0 ! ! D65 D(25,22,23,18) -179.482 -DE/DX = 0.0 ! ! D66 D(25,22,23,24) 0.2753 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011855 -0.002579 0.003626 2 6 0 -0.006449 -0.015552 1.380607 3 6 0 1.212116 -0.001817 2.210454 4 6 0 1.116382 0.327064 3.568982 5 6 0 2.251429 0.357753 4.368416 6 6 0 3.496779 0.052182 3.827367 7 6 0 3.601396 -0.286128 2.480112 8 6 0 2.470039 -0.312692 1.677174 9 1 0 2.567715 -0.596787 0.637779 10 1 0 4.566223 -0.535846 2.055940 11 1 0 4.381515 0.072944 4.452214 12 1 0 2.163581 0.620279 5.415648 13 1 0 0.148639 0.564585 3.988744 14 8 0 -1.145375 -0.023332 2.059910 15 1 0 -1.876076 -0.004682 1.353976 16 6 0 -1.247651 -0.002651 -0.723492 17 8 0 -2.351976 0.003710 -0.118972 18 6 0 -1.251786 0.009239 -2.215177 19 6 0 -0.121784 -0.310756 -2.976814 20 6 0 -0.180948 -0.299090 -4.365192 21 6 0 -1.365995 0.040826 -5.011157 22 6 0 -2.496423 0.361243 -4.262429 23 6 0 -2.441113 0.339442 -2.876072 24 1 0 -3.314403 0.580869 -2.284927 25 1 0 -3.420640 0.626579 -4.761464 26 1 0 -1.409414 0.053821 -6.093681 27 1 0 0.698022 -0.558077 -4.942867 28 1 0 0.804898 -0.591436 -2.494273 29 1 0 0.924092 0.054361 -0.524318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377053 0.000000 3 C 2.523528 1.474359 0.000000 4 C 3.754111 2.483368 1.401045 0.000000 5 C 4.929876 3.763558 2.422037 1.388657 0.000000 6 C 5.189847 4.273620 2.799466 2.410107 1.391763 7 C 4.389642 3.781357 2.421199 2.781535 2.408877 8 C 3.009440 2.511820 1.401215 2.412595 2.782098 9 H 2.722024 2.741523 2.159848 3.398797 3.863785 10 H 5.045311 4.651463 3.399867 3.864624 3.391804 11 H 6.252786 5.356942 3.882804 3.392016 2.150675 12 H 5.866042 4.625458 3.400817 2.143076 1.083204 13 H 4.028473 2.676376 2.148048 1.081269 2.146778 14 O 2.348106 1.326147 2.362391 2.741463 4.124646 15 H 2.301905 1.869848 3.204761 3.737795 5.123915 16 C 1.433839 2.442946 3.828642 4.911487 6.188779 17 O 2.343339 2.783991 4.257817 5.072974 6.438426 18 C 2.541782 3.805410 5.065288 6.258253 7.465767 19 C 2.998346 4.368932 5.364931 6.692333 7.747996 20 C 4.382133 5.755437 6.728159 8.063886 9.089764 21 C 5.194577 6.534998 7.668125 8.936606 10.057961 22 C 4.950220 6.179467 7.468821 8.624647 9.850563 23 C 3.782980 4.916597 6.271785 7.361701 8.631505 24 H 4.060137 4.973372 6.406040 7.346055 8.677283 25 H 5.892515 7.056492 8.394340 9.490553 10.751713 26 H 6.255678 7.605137 8.708282 9.991064 11.088265 27 H 5.027952 6.385683 7.193311 8.567968 9.484292 28 H 2.693203 4.000578 4.758985 6.140337 7.077423 29 H 1.076087 2.121211 2.750471 4.106878 5.078653 6 7 8 9 10 6 C 0.000000 7 C 1.393017 0.000000 8 C 2.410531 1.387581 0.000000 9 H 3.384936 2.135226 1.081939 0.000000 10 H 2.151149 1.083131 2.141786 2.451311 0.000000 11 H 1.083338 2.150978 3.391652 4.276485 2.479289 12 H 2.150066 3.392088 3.865299 4.946979 4.289166 13 H 3.390965 3.862799 3.391441 4.292980 4.945880 14 O 4.967817 4.772574 3.647114 4.017257 5.734548 15 H 5.915105 5.599115 4.368987 4.539913 6.502161 16 C 6.574416 5.818651 4.436276 4.094274 6.466118 17 O 7.055769 6.502452 5.155394 5.013645 7.272059 18 C 7.685249 6.759168 5.394999 4.805749 7.238010 19 C 7.715089 6.606112 5.327021 4.514477 6.881619 20 C 8.987052 7.820772 6.598341 5.716074 7.988906 21 C 10.087924 8.994497 7.718414 6.913112 9.244870 22 C 10.072676 9.113964 7.771668 7.111636 9.518799 23 C 8.959753 8.098886 6.728800 6.189672 8.613572 24 H 9.166889 8.443077 7.067989 6.672961 9.066115 25 H 11.043036 10.128299 8.777151 8.155296 10.564952 26 H 11.067878 9.936483 8.693139 7.845598 10.122858 27 H 9.226184 7.975221 6.857492 5.885649 7.996672 28 H 6.900986 5.714728 4.500152 3.594066 5.903821 29 H 5.055283 4.038624 2.715004 2.115647 4.502355 11 12 13 14 15 11 H 0.000000 12 H 2.479316 0.000000 13 H 4.286462 2.469645 0.000000 14 O 6.023197 4.756512 2.395938 0.000000 15 H 6.983018 5.762515 3.371281 1.016176 0.000000 16 C 7.647298 7.050787 4.947379 2.785358 2.170437 17 O 8.138823 7.169549 4.841589 2.490812 1.547943 18 C 8.728817 8.382577 6.384218 4.276536 3.623367 19 C 8.695826 8.747750 7.025550 5.147712 4.682623 20 C 9.934844 10.099846 8.404928 6.502930 5.972355 21 C 11.072050 11.023245 9.141480 7.074799 6.385701 22 C 11.105591 10.744669 8.667154 6.476512 5.662397 23 C 10.016139 9.488661 7.340518 5.116098 4.281471 24 H 10.240811 9.450329 7.166023 4.893603 3.956422 25 H 12.086025 11.608496 9.450383 7.220135 6.338988 26 H 12.031256 12.064486 10.214876 8.158230 7.462492 27 H 10.111076 10.527830 9.018640 7.261057 6.825134 28 H 7.841383 8.116719 6.617898 4.986672 4.726619 29 H 6.059702 6.094243 4.607536 3.311641 3.372301 16 17 18 19 20 16 C 0.000000 17 O 1.258975 0.000000 18 C 1.491738 2.367388 0.000000 19 C 2.537709 3.638668 1.399782 0.000000 20 C 3.806273 4.778644 2.421637 1.389687 0.000000 21 C 4.289518 4.990693 2.798490 2.410441 1.391816 22 C 3.770401 4.161362 2.421626 2.782678 2.409985 23 C 2.484950 2.778896 1.400112 2.410849 2.780926 24 H 2.655191 2.439414 2.141499 3.386225 3.862690 25 H 4.628501 4.804450 3.401266 3.866008 3.392566 26 H 5.372921 6.048808 3.881961 3.392015 2.149732 27 H 4.679452 5.734811 3.400572 2.144438 1.083222 28 H 2.774039 3.995261 2.160706 1.081834 2.134876 29 H 2.181602 3.301438 2.755990 2.691078 4.012275 21 22 23 24 25 21 C 0.000000 22 C 1.393244 0.000000 23 C 2.409075 1.387632 0.000000 24 H 3.394152 2.151242 1.081838 0.000000 25 H 2.151051 1.083335 2.143974 2.479236 0.000000 26 H 1.083472 2.151645 3.391016 4.291080 2.479493 27 H 2.150236 3.393026 3.864111 4.945847 4.289487 28 H 3.383376 3.864284 3.398366 4.287979 4.947614 29 H 5.037500 5.076177 4.115412 4.619718 6.095698 26 27 28 29 26 H 0.000000 27 H 2.477918 0.000000 28 H 4.274958 2.451152 0.000000 29 H 6.038464 4.466516 2.076532 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.001286 -0.093067 -0.027349 2 6 0 1.209552 -0.747925 -0.114123 3 6 0 2.524808 -0.087664 -0.025288 4 6 0 3.667966 -0.860067 0.218663 5 6 0 4.916242 -0.259772 0.317761 6 6 0 5.044202 1.117765 0.166035 7 6 0 3.915207 1.893544 -0.087018 8 6 0 2.665644 1.297679 -0.181464 9 1 0 1.802838 1.913539 -0.397967 10 1 0 4.009971 2.964640 -0.217192 11 1 0 6.018696 1.585210 0.240048 12 1 0 5.790664 -0.868420 0.513376 13 1 0 3.567936 -1.930212 0.336668 14 8 0 1.254140 -2.064035 -0.270753 15 1 0 0.283049 -2.362969 -0.286048 16 6 0 -1.232351 -0.819170 -0.109856 17 8 0 -1.236529 -2.070865 -0.244985 18 6 0 -2.540434 -0.108021 -0.017834 19 6 0 -2.661335 1.276676 -0.183332 20 6 0 -3.905549 1.890382 -0.102537 21 6 0 -5.043706 1.131275 0.153405 22 6 0 -4.934314 -0.247643 0.319978 23 6 0 -3.693728 -0.862593 0.228841 24 1 0 -3.598072 -1.933274 0.350770 25 1 0 -5.817799 -0.841978 0.519564 26 1 0 -6.012515 1.611704 0.220543 27 1 0 -3.986662 2.961511 -0.242083 28 1 0 -1.791096 1.882797 -0.397030 29 1 0 -0.008845 0.968263 0.149957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3234190 0.2014111 0.1759149 ********************************************************************** 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) (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) (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 -- -19.16047 -19.11944 -10.27235 -10.26938 -10.20169 Alpha occ. eigenvalues -- -10.19489 -10.19261 -10.19096 -10.18943 -10.18881 Alpha occ. eigenvalues -- -10.18834 -10.18728 -10.18631 -10.18563 -10.18554 Alpha occ. eigenvalues -- -10.18450 -10.17452 -1.08968 -1.03949 -0.87878 Alpha occ. eigenvalues -- -0.87416 -0.80753 -0.77993 -0.76596 -0.76290 Alpha occ. eigenvalues -- -0.75201 -0.67433 -0.64811 -0.62383 -0.61804 Alpha occ. eigenvalues -- -0.59322 -0.57883 -0.54578 -0.52827 -0.50102 Alpha occ. eigenvalues -- -0.49309 -0.47995 -0.46785 -0.46529 -0.44972 Alpha occ. eigenvalues -- -0.44360 -0.44176 -0.43741 -0.43542 -0.43173 Alpha occ. eigenvalues -- -0.40795 -0.38754 -0.38188 -0.37162 -0.37040 Alpha occ. eigenvalues -- -0.36830 -0.35804 -0.35515 -0.28840 -0.27903 Alpha occ. eigenvalues -- -0.27364 -0.27241 -0.26899 -0.24328 Alpha virt. eigenvalues -- -0.09171 -0.04358 -0.02710 -0.02529 -0.00226 Alpha virt. eigenvalues -- 0.00790 0.01196 0.01903 0.02113 0.02899 Alpha virt. eigenvalues -- 0.03833 0.04019 0.04107 0.04653 0.05340 Alpha virt. eigenvalues -- 0.05649 0.05864 0.06426 0.06520 0.07506 Alpha virt. eigenvalues -- 0.08139 0.08653 0.08705 0.08975 0.09138 Alpha virt. eigenvalues -- 0.10209 0.11303 0.11588 0.11870 0.12588 Alpha virt. eigenvalues -- 0.12899 0.13138 0.13201 0.13982 0.14155 Alpha virt. eigenvalues -- 0.14464 0.14916 0.14948 0.15654 0.15906 Alpha virt. eigenvalues -- 0.16037 0.16467 0.16736 0.16921 0.17658 Alpha virt. eigenvalues -- 0.18110 0.18641 0.18745 0.18923 0.19502 Alpha virt. eigenvalues -- 0.19604 0.19823 0.19880 0.20351 0.20531 Alpha virt. eigenvalues -- 0.21053 0.21535 0.21707 0.21904 0.22456 Alpha virt. eigenvalues -- 0.22734 0.23233 0.23517 0.23709 0.23977 Alpha virt. eigenvalues -- 0.24599 0.25094 0.25683 0.25994 0.26206 Alpha virt. eigenvalues -- 0.26377 0.27357 0.27620 0.28316 0.28721 Alpha virt. eigenvalues -- 0.28840 0.29363 0.29655 0.29899 0.30401 Alpha virt. eigenvalues -- 0.31303 0.31407 0.32578 0.32666 0.33400 Alpha virt. eigenvalues -- 0.33878 0.34037 0.34572 0.35020 0.35595 Alpha virt. eigenvalues -- 0.36981 0.37869 0.38277 0.38469 0.39844 Alpha virt. eigenvalues -- 0.40819 0.41432 0.42862 0.45755 0.46458 Alpha virt. eigenvalues -- 0.47378 0.48083 0.48315 0.48640 0.49654 Alpha virt. eigenvalues -- 0.50342 0.50603 0.51038 0.51407 0.51570 Alpha virt. eigenvalues -- 0.52121 0.52768 0.53283 0.53405 0.53645 Alpha virt. eigenvalues -- 0.54536 0.55122 0.55305 0.55732 0.55879 Alpha virt. eigenvalues -- 0.56720 0.57415 0.58326 0.59222 0.59443 Alpha virt. eigenvalues -- 0.59872 0.60019 0.60768 0.61015 0.62728 Alpha virt. eigenvalues -- 0.62980 0.63079 0.63792 0.64197 0.64782 Alpha virt. eigenvalues -- 0.64860 0.65069 0.66195 0.67244 0.68231 Alpha virt. eigenvalues -- 0.68714 0.69640 0.69791 0.70519 0.70834 Alpha virt. eigenvalues -- 0.70896 0.71607 0.71757 0.72332 0.74088 Alpha virt. eigenvalues -- 0.74871 0.75572 0.75765 0.76375 0.76902 Alpha virt. eigenvalues -- 0.77363 0.77798 0.78693 0.78744 0.79605 Alpha virt. eigenvalues -- 0.80093 0.80428 0.80666 0.80948 0.81063 Alpha virt. eigenvalues -- 0.82337 0.82745 0.83113 0.83745 0.84420 Alpha virt. eigenvalues -- 0.84555 0.85664 0.86406 0.87212 0.87492 Alpha virt. eigenvalues -- 0.87915 0.89002 0.89432 0.91454 0.91643 Alpha virt. eigenvalues -- 0.93618 0.96980 0.97714 0.98426 1.00622 Alpha virt. eigenvalues -- 1.01991 1.02206 1.02981 1.04302 1.05921 Alpha virt. eigenvalues -- 1.06498 1.06921 1.07968 1.09815 1.10446 Alpha virt. eigenvalues -- 1.11476 1.13028 1.14441 1.14934 1.16671 Alpha virt. eigenvalues -- 1.17297 1.17770 1.17851 1.18445 1.19330 Alpha virt. eigenvalues -- 1.20207 1.21233 1.22450 1.23289 1.24158 Alpha virt. eigenvalues -- 1.25295 1.26681 1.27336 1.28364 1.29263 Alpha virt. eigenvalues -- 1.31436 1.31957 1.32138 1.32566 1.33023 Alpha virt. eigenvalues -- 1.33127 1.33594 1.34010 1.34569 1.35061 Alpha virt. eigenvalues -- 1.36569 1.37129 1.38104 1.38289 1.40703 Alpha virt. eigenvalues -- 1.44157 1.46126 1.46500 1.48088 1.48216 Alpha virt. eigenvalues -- 1.49772 1.51005 1.51443 1.52431 1.54391 Alpha virt. eigenvalues -- 1.55475 1.56562 1.56813 1.57844 1.59970 Alpha virt. eigenvalues -- 1.61524 1.62902 1.63626 1.64129 1.65852 Alpha virt. eigenvalues -- 1.67013 1.68058 1.68884 1.71016 1.72817 Alpha virt. eigenvalues -- 1.75316 1.75460 1.77112 1.77687 1.78502 Alpha virt. eigenvalues -- 1.80045 1.82519 1.83781 1.89228 1.91099 Alpha virt. eigenvalues -- 1.91957 1.94045 1.94217 1.96140 1.99294 Alpha virt. eigenvalues -- 1.99767 2.03374 2.08343 2.11931 2.14760 Alpha virt. eigenvalues -- 2.15100 2.17507 2.18566 2.22633 2.23856 Alpha virt. eigenvalues -- 2.26713 2.32034 2.33700 2.34078 2.34346 Alpha virt. eigenvalues -- 2.38683 2.38839 2.41877 2.51439 2.55930 Alpha virt. eigenvalues -- 2.57460 2.58668 2.59827 2.61021 2.63707 Alpha virt. eigenvalues -- 2.64098 2.64274 2.65830 2.66198 2.66575 Alpha virt. eigenvalues -- 2.67993 2.71429 2.72595 2.73388 2.74530 Alpha virt. eigenvalues -- 2.75636 2.76071 2.76394 2.76676 2.76833 Alpha virt. eigenvalues -- 2.79734 2.81299 2.81656 2.83215 2.83318 Alpha virt. eigenvalues -- 2.83477 2.83621 2.85934 2.87665 2.89392 Alpha virt. eigenvalues -- 2.89863 2.91568 2.94972 2.97036 2.97295 Alpha virt. eigenvalues -- 2.98570 2.99543 3.02768 3.06177 3.07916 Alpha virt. eigenvalues -- 3.08538 3.09962 3.10401 3.11312 3.11874 Alpha virt. eigenvalues -- 3.12574 3.13028 3.14433 3.15143 3.18100 Alpha virt. eigenvalues -- 3.19687 3.20806 3.20819 3.23724 3.24729 Alpha virt. eigenvalues -- 3.26222 3.28094 3.28313 3.28862 3.29035 Alpha virt. eigenvalues -- 3.29548 3.29742 3.30764 3.31759 3.32833 Alpha virt. eigenvalues -- 3.34432 3.36043 3.36361 3.39137 3.40700 Alpha virt. eigenvalues -- 3.41047 3.42621 3.43269 3.44367 3.46242 Alpha virt. eigenvalues -- 3.46602 3.47723 3.48128 3.49756 3.50205 Alpha virt. eigenvalues -- 3.50866 3.53460 3.54947 3.56197 3.57313 Alpha virt. eigenvalues -- 3.57612 3.57935 3.58622 3.58741 3.59233 Alpha virt. eigenvalues -- 3.60402 3.60873 3.62182 3.62701 3.63518 Alpha virt. eigenvalues -- 3.64586 3.66039 3.67703 3.68212 3.69876 Alpha virt. eigenvalues -- 3.71112 3.73503 3.74310 3.75650 3.75793 Alpha virt. eigenvalues -- 3.75995 3.76455 3.77454 3.78827 3.81395 Alpha virt. eigenvalues -- 3.82286 3.83534 3.85974 3.86930 3.87718 Alpha virt. eigenvalues -- 3.90731 3.90863 3.91713 3.92388 3.93988 Alpha virt. eigenvalues -- 3.94517 3.94892 3.96965 3.97654 3.98113 Alpha virt. eigenvalues -- 4.05154 4.07824 4.11744 4.12312 4.14174 Alpha virt. eigenvalues -- 4.14763 4.20115 4.22074 4.43659 4.48612 Alpha virt. eigenvalues -- 4.53375 4.53428 4.59723 4.62283 4.67299 Alpha virt. eigenvalues -- 4.74794 4.81698 4.82111 4.90984 5.01743 Alpha virt. eigenvalues -- 5.09134 5.13798 5.28961 5.29417 5.41902 Alpha virt. eigenvalues -- 5.64844 5.92584 6.08570 6.79718 6.90634 Alpha virt. eigenvalues -- 6.96776 7.03747 7.03983 7.08301 7.28615 Alpha virt. eigenvalues -- 7.32262 7.34149 7.48916 23.65684 23.69817 Alpha virt. eigenvalues -- 23.91744 23.93934 23.99199 24.00062 24.03009 Alpha virt. eigenvalues -- 24.05145 24.06255 24.12287 24.13143 24.13774 Alpha virt. eigenvalues -- 24.15727 24.18979 24.23525 50.00625 50.08080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.689453 -0.686108 -1.700889 -0.157307 -0.463199 0.035052 2 C -0.686108 8.655174 0.680584 -0.558084 0.060883 -0.135498 3 C -1.700889 0.680584 6.992014 0.306499 0.319874 -0.430787 4 C -0.157307 -0.558084 0.306499 9.282937 -1.635389 0.418357 5 C -0.463199 0.060883 0.319874 -1.635389 7.086608 0.144570 6 C 0.035052 -0.135498 -0.430787 0.418357 0.144570 5.390175 7 C -0.321235 0.335101 0.208649 -1.091755 0.858447 -0.064477 8 C 0.623571 0.457389 -0.714689 -0.924697 -0.559843 0.376662 9 H 0.008353 -0.009125 -0.065124 0.022329 -0.010722 0.024680 10 H 0.000282 0.001805 0.028991 -0.002798 0.019486 -0.074987 11 H -0.000106 -0.000488 -0.001942 0.025225 -0.075820 0.444403 12 H 0.000406 0.006747 0.014115 -0.038197 0.425860 -0.078180 13 H 0.004516 -0.031684 -0.063105 0.447141 -0.050646 0.029710 14 O -0.050799 0.324996 -0.110483 -0.002430 0.038635 -0.002861 15 H 0.033113 -0.035608 -0.004105 0.005127 -0.004417 -0.000549 16 C -0.141556 -2.692687 -0.213487 -0.216078 0.049274 -0.007314 17 O 0.024167 -0.167606 -0.049482 -0.004825 0.005287 -0.000355 18 C -1.709375 0.113052 -0.118326 -0.110167 0.040228 -0.008641 19 C 0.779135 0.096165 0.151189 0.062290 -0.009601 0.002795 20 C -0.430625 -0.115304 -0.002196 0.006054 -0.003761 0.002505 21 C 0.044486 -0.015658 -0.004458 -0.000525 0.000209 -0.000132 22 C -0.460091 0.023525 0.018608 -0.000262 -0.000407 0.000237 23 C -0.185268 -0.504830 -0.156117 -0.041278 0.002321 -0.000991 24 H 0.005769 -0.001788 0.000055 -0.000062 -0.000012 0.000002 25 H 0.000491 0.000024 -0.000007 0.000001 0.000000 -0.000000 26 H -0.000046 -0.000031 0.000010 0.000000 -0.000000 0.000000 27 H 0.000830 0.000337 0.000081 0.000003 -0.000001 0.000001 28 H 0.017976 -0.009223 -0.011429 -0.002277 -0.000098 -0.000033 29 H 0.293948 -0.042195 0.015462 0.005867 0.005504 -0.002165 7 8 9 10 11 12 1 C -0.321235 0.623571 0.008353 0.000282 -0.000106 0.000406 2 C 0.335101 0.457389 -0.009125 0.001805 -0.000488 0.006747 3 C 0.208649 -0.714689 -0.065124 0.028991 -0.001942 0.014115 4 C -1.091755 -0.924697 0.022329 -0.002798 0.025225 -0.038197 5 C 0.858447 -0.559843 -0.010722 0.019486 -0.075820 0.425860 6 C -0.064477 0.376662 0.024680 -0.074987 0.444403 -0.078180 7 C 8.283944 -1.998120 -0.093987 0.423046 -0.064285 0.021646 8 C -1.998120 9.131799 0.464209 -0.053127 0.014744 -0.009658 9 H -0.093987 0.464209 0.566787 -0.005761 -0.000381 0.000099 10 H 0.423046 -0.053127 -0.005761 0.563347 -0.005151 -0.000355 11 H -0.064285 0.014744 -0.000381 -0.005151 0.562138 -0.005274 12 H 0.021646 -0.009658 0.000099 -0.000355 -0.005274 0.562481 13 H -0.008589 0.014218 -0.000388 0.000081 -0.000330 -0.005471 14 O -0.035733 -0.083744 -0.000138 0.000034 0.000007 0.000048 15 H 0.004539 0.001222 0.000087 -0.000000 0.000000 0.000002 16 C -0.122730 -0.135891 -0.007888 0.000246 -0.000030 -0.000046 17 O 0.004545 0.018117 0.000039 0.000001 -0.000000 0.000001 18 C 0.026078 0.115542 -0.009126 0.000069 0.000009 -0.000013 19 C -0.012188 -0.106584 0.003276 -0.000045 -0.000007 -0.000000 20 C 0.000532 -0.004773 0.003245 -0.000009 -0.000001 0.000000 21 C 0.002432 0.000968 -0.000059 0.000000 0.000000 -0.000000 22 C -0.003758 -0.005049 -0.000058 -0.000000 -0.000000 0.000000 23 C 0.007904 0.058895 -0.001550 0.000003 0.000000 0.000001 24 H -0.000030 -0.000072 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000001 -0.000007 0.000000 0.000000 -0.000000 0.000000 27 H -0.000020 -0.000066 -0.000002 0.000000 0.000000 -0.000000 28 H 0.003649 0.005397 0.000198 -0.000002 0.000000 -0.000000 29 H 0.002738 -0.017964 0.002717 0.000010 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.004516 -0.050799 0.033113 -0.141556 0.024167 -1.709375 2 C -0.031684 0.324996 -0.035608 -2.692687 -0.167606 0.113052 3 C -0.063105 -0.110483 -0.004105 -0.213487 -0.049482 -0.118326 4 C 0.447141 -0.002430 0.005127 -0.216078 -0.004825 -0.110167 5 C -0.050646 0.038635 -0.004417 0.049274 0.005287 0.040228 6 C 0.029710 -0.002861 -0.000549 -0.007314 -0.000355 -0.008641 7 C -0.008589 -0.035733 0.004539 -0.122730 0.004545 0.026078 8 C 0.014218 -0.083744 0.001222 -0.135891 0.018117 0.115542 9 H -0.000388 -0.000138 0.000087 -0.007888 0.000039 -0.009126 10 H 0.000081 0.000034 -0.000000 0.000246 0.000001 0.000069 11 H -0.000330 0.000007 0.000000 -0.000030 -0.000000 0.000009 12 H -0.005471 0.000048 0.000002 -0.000046 0.000001 -0.000013 13 H 0.535977 0.006483 -0.000737 -0.000280 0.000227 0.000125 14 O 0.006483 8.279895 0.220939 -0.016514 -0.019761 -0.010827 15 H -0.000737 0.220939 0.270552 -0.024923 0.086220 0.002030 16 C -0.000280 -0.016514 -0.024923 8.942308 0.395289 -0.142262 17 O 0.000227 -0.019761 0.086220 0.395289 8.437043 -0.004895 18 C 0.000125 -0.010827 0.002030 -0.142262 -0.004895 7.494235 19 C -0.000115 0.021518 -0.001448 0.445753 -0.116285 -0.958723 20 C -0.000027 0.002258 0.001348 0.494679 -0.039533 0.082293 21 C 0.000002 -0.000001 0.000080 -0.149049 -0.002329 -0.430758 22 C -0.000004 0.003053 -0.004550 0.123548 0.006801 0.251048 23 C 0.000024 -0.011891 0.008988 -0.569928 0.036404 0.536973 24 H -0.000000 0.000264 -0.000343 -0.021891 0.007709 -0.050780 25 H -0.000000 0.000001 -0.000000 0.006394 0.000100 0.014803 26 H -0.000000 -0.000000 0.000000 -0.000411 0.000005 -0.002352 27 H -0.000000 0.000001 -0.000000 0.002498 0.000024 0.025801 28 H -0.000000 -0.000040 0.000008 -0.011156 0.000015 -0.072250 29 H 0.000047 0.009837 -0.000795 -0.006367 0.007260 0.059005 19 20 21 22 23 24 1 C 0.779135 -0.430625 0.044486 -0.460091 -0.185268 0.005769 2 C 0.096165 -0.115304 -0.015658 0.023525 -0.504830 -0.001788 3 C 0.151189 -0.002196 -0.004458 0.018608 -0.156117 0.000055 4 C 0.062290 0.006054 -0.000525 -0.000262 -0.041278 -0.000062 5 C -0.009601 -0.003761 0.000209 -0.000407 0.002321 -0.000012 6 C 0.002795 0.002505 -0.000132 0.000237 -0.000991 0.000002 7 C -0.012188 0.000532 0.002432 -0.003758 0.007904 -0.000030 8 C -0.106584 -0.004773 0.000968 -0.005049 0.058895 -0.000072 9 H 0.003276 0.003245 -0.000059 -0.000058 -0.001550 -0.000000 10 H -0.000045 -0.000009 0.000000 -0.000000 0.000003 -0.000000 11 H -0.000007 -0.000001 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 13 H -0.000115 -0.000027 0.000002 -0.000004 0.000024 -0.000000 14 O 0.021518 0.002258 -0.000001 0.003053 -0.011891 0.000264 15 H -0.001448 0.001348 0.000080 -0.004550 0.008988 -0.000343 16 C 0.445753 0.494679 -0.149049 0.123548 -0.569928 -0.021891 17 O -0.116285 -0.039533 -0.002329 0.006801 0.036404 0.007709 18 C -0.958723 0.082293 -0.430758 0.251048 0.536973 -0.050780 19 C 9.021491 -1.817623 0.319517 -0.507181 -1.138149 0.025811 20 C -1.817623 8.144158 0.000214 0.765266 -0.965384 -0.008864 21 C 0.319517 0.000214 5.362854 0.157799 0.424290 0.027563 22 C -0.507181 0.765266 0.157799 6.758003 -1.203207 -0.057985 23 C -1.138149 -0.965384 0.424290 -1.203207 9.030394 0.422723 24 H 0.025811 -0.008864 0.027563 -0.057985 0.422723 0.534863 25 H -0.008063 0.020067 -0.078887 0.425525 -0.038453 -0.005417 26 H 0.015978 -0.063847 0.444440 -0.074890 0.022409 -0.000326 27 H -0.053166 0.424866 -0.074506 0.020901 -0.005103 0.000086 28 H 0.475892 -0.110001 0.026070 -0.011374 0.025493 -0.000384 29 H -0.024862 0.002247 -0.001281 0.001703 0.013226 0.000011 25 26 27 28 29 1 C 0.000491 -0.000046 0.000830 0.017976 0.293948 2 C 0.000024 -0.000031 0.000337 -0.009223 -0.042195 3 C -0.000007 0.000010 0.000081 -0.011429 0.015462 4 C 0.000001 0.000000 0.000003 -0.002277 0.005867 5 C 0.000000 -0.000000 -0.000001 -0.000098 0.005504 6 C -0.000000 0.000000 0.000001 -0.000033 -0.002165 7 C 0.000000 -0.000001 -0.000020 0.003649 0.002738 8 C 0.000000 -0.000007 -0.000066 0.005397 -0.017964 9 H -0.000000 0.000000 -0.000002 0.000198 0.002717 10 H -0.000000 0.000000 0.000000 -0.000002 0.000010 11 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000000 0.000047 14 O 0.000001 -0.000000 0.000001 -0.000040 0.009837 15 H -0.000000 0.000000 -0.000000 0.000008 -0.000795 16 C 0.006394 -0.000411 0.002498 -0.011156 -0.006367 17 O 0.000100 0.000005 0.000024 0.000015 0.007260 18 C 0.014803 -0.002352 0.025801 -0.072250 0.059005 19 C -0.008063 0.015978 -0.053166 0.475892 -0.024862 20 C 0.020067 -0.063847 0.424866 -0.110001 0.002247 21 C -0.078887 0.444440 -0.074506 0.026070 -0.001281 22 C 0.425525 -0.074890 0.020901 -0.011374 0.001703 23 C -0.038453 0.022409 -0.005103 0.025493 0.013226 24 H -0.005417 -0.000326 0.000086 -0.000384 0.000011 25 H 0.564218 -0.005263 -0.000357 0.000105 -0.000000 26 H -0.005263 0.563448 -0.005180 -0.000393 -0.000001 27 H -0.000357 -0.005180 0.564978 -0.005617 -0.000019 28 H 0.000105 -0.000393 -0.005617 0.572349 0.000895 29 H -0.000000 -0.000001 -0.000019 0.000895 0.579148 Mulliken charges: 1 1 C -0.254943 2 C 0.250135 3 C 0.910496 4 C 0.204300 5 C -0.243269 6 C -0.062178 7 C -0.366344 8 C -0.668450 9 H 0.108292 10 H 0.104835 11 H 0.107288 12 H 0.105790 13 H 0.122826 14 O -0.562748 15 H 0.443223 16 C 0.020501 17 O -0.624184 18 C 0.867205 19 C -0.666767 20 C -0.387784 21 C -0.053280 22 C -0.227203 23 C 0.232102 24 H 0.123096 25 H 0.104720 26 H 0.106457 27 H 0.103630 28 H 0.106230 29 H 0.096024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.158919 2 C 0.250135 3 C 0.910496 4 C 0.327126 5 C -0.137479 6 C 0.045110 7 C -0.261509 8 C -0.560158 14 O -0.119524 16 C 0.020501 17 O -0.624184 18 C 0.867205 19 C -0.560537 20 C -0.284154 21 C 0.053177 22 C -0.122483 23 C 0.355198 Electronic spatial extent (au): = 5794.9774 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6596 Y= 4.3447 Z= 0.5912 Tot= 4.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0674 YY= -95.7711 ZZ= -105.4597 XY= -1.2694 XZ= -0.0451 YZ= -3.3201 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.6987 YY= -4.0050 ZZ= -13.6936 XY= -1.2694 XZ= -0.0451 YZ= -3.3201 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0463 YYY= 19.6615 ZZZ= -3.3730 XYY= 4.7407 XXY= 20.1860 XXZ= 20.1641 XZZ= 0.1326 YZZ= -9.0626 YYZ= 0.1619 XYZ= 0.4807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5758.4216 YYYY= -1034.7698 ZZZZ= -149.7841 XXXY= -0.9533 XXXZ= 1.6053 YYYX= -9.5506 YYYZ= -17.0556 ZZZX= -0.1956 ZZZY= 3.8341 XXYY= -1188.9112 XXZZ= -1291.1449 YYZZ= -217.2911 XXYZ= -30.3409 YYXZ= -0.5160 ZZXY= -0.0689 N-N= 1.046729617016D+03 E-N=-3.792293639732D+03 KE= 7.265094492617D+02 B after Tr= 0.002776 0.009036 -0.001653 Rot= 0.999997 0.001072 0.000056 0.002415 Ang= 0.30 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,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,3,A12,4,D11,0 H,14,B14,2,A13,3,D12,0 C,1,B15,2,A14,3,D13,0 O,16,B16,1,A15,2,D14,0 C,16,B17,1,A16,2,D15,0 C,18,B18,16,A17,1,D16,0 C,19,B19,18,A18,16,D17,0 C,20,B20,19,A19,18,D18,0 C,21,B21,20,A20,19,D19,0 C,18,B22,16,A21,1,D20,0 H,23,B23,18,A22,16,D21,0 H,22,B24,23,A23,18,D22,0 H,21,B25,22,A24,23,D23,0 H,20,B26,21,A25,22,D24,0 H,19,B27,18,A26,16,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.37705301 B2=1.47435887 B3=1.40104498 B4=1.38865676 B5=1.39176298 B6=1.39301712 B7=1.4012146 B8=1.08193878 B9=1.08313064 B10=1.08333837 B11=1.08320446 B12=1.08126884 B13=1.32614706 B14=1.01617618 B15=1.43383903 B16=1.25897516 B17=1.4917381 B18=1.3997825 B19=1.38968727 B20=1.3918158 B21=1.39324363 B22=1.40011245 B23=1.08183836 B24=1.08333536 B25=1.08347183 B26=1.08322221 B27=1.08183448 B28=1.07608697 A1=124.47037285 A2=119.43811239 A3=120.5010808 A4=120.18092731 A5=119.76884223 A6=118.84602424 A7=120.32614518 A8=119.68709141 A9=120.15431881 A10=120.10724727 A11=120.21246834 A12=114.93326408 A13=105.16476501 A14=120.69512268 A15=120.83100785 A16=120.62941883 A17=122.68581265 A18=120.48489209 A19=120.13097243 A20=119.8399212 A21=118.44055954 A22=118.71169457 A23=119.87279002 A24=120.10960135 A25=120.11741951 A26=120.53802022 A27=119.18776451 D1=163.65361808 D2=-179.456809 D3=-0.44063676 D4=-0.05629164 D5=0.6748905 D6=178.2942926 D7=179.55075053 D8=-179.78969891 D9=179.91954781 D10=-179.98653737 D11=-15.44757792 D12=178.3869499 D13=-179.30566079 D14=0.96831336 D15=-179.90297182 D16=16.33932998 D17=179.29508381 D18=0.43451331 D19=-0.4178043 D20=-164.42458144 D21=0.3921138 D22=-179.48203196 D23=179.75935496 D24=179.42180452 D25=0.60985287 D26=-2.15479396 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C15H12O2\BESSELMAN\21-M ar-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chlorofor m) Geom=Connectivity\\C15H12O2 C1 keto-enol (chloroform)\\0,1\C,-0.011 8549222,-0.002579071,0.0036262134\C,-0.0064488513,-0.0155524166,1.3806 075\C,1.2121160256,-0.0018170112,2.210453903\C,1.1163818594,0.32706445 42,3.568982148\C,2.2514288819,0.3577533973,4.3684157181\C,3.4967789486 ,0.0521815836,3.8273674196\C,3.6013957864,-0.2861283376,2.480111537\C, 2.4700394914,-0.3126918686,1.6771737418\H,2.5677154895,-0.5967870396,0 .6377792798\H,4.5662229578,-0.5358460037,2.055939865\H,4.3815147833,0. 0729436581,4.4522141775\H,2.1635813978,0.6202790262,5.4156477934\H,0.1 486390786,0.5645852658,3.9887440909\O,-1.1453752782,-0.0233315225,2.05 99101578\H,-1.8760757745,-0.0046823125,1.3539760069\C,-1.2476514811,-0 .0026509063,-0.7234922219\O,-2.351976186,0.0037103417,-0.1189717974\C, -1.2517859033,0.0092389214,-2.2151772033\C,-0.121784101,-0.3107555675, -2.9768139225\C,-0.1809477606,-0.2990903486,-4.3651922194\C,-1.3659949 816,0.0408264312,-5.0111572993\C,-2.4964231175,0.361242746,-4.26242943 3\C,-2.4411132935,0.3394415209,-2.8760716554\H,-3.3144032282,0.5808688 421,-2.2849271883\H,-3.4206400218,0.6265790426,-4.7614637654\H,-1.4094 142283,0.0538210844,-6.0936807963\H,0.6980221889,-0.5580769695,-4.9428 669762\H,0.8048977526,-0.5914356763,-2.4942734911\H,0.9240915851,0.054 3610532,-0.5243180231\\Version=ES64L-G16RevC.01\State=1-A\HF=-729.5015 083\RMSD=7.047e-09\RMSF=4.201e-06\Dipole=1.635417,0.038993,-0.6059051\ Quadrupole=-0.5014351,-9.5388297,10.0402648,-2.7784048,6.5942463,1.609 0469\PG=C01 [X(C15H12O2)]\\@ The archive entry for this job was punched. If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 4 hours 33 minutes 8.6 seconds. Elapsed time: 0 days 4 hours 34 minutes 16.9 seconds. File lengths (MBytes): RWF= 263 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 21 14:42:24 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/123060/Gau-1405338.chk" ---------------------------------- C15H12O2 C1 keto-enol (chloroform) ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0118549222,-0.002579071,0.0036262134 C,0,-0.0064488513,-0.0155524166,1.3806075 C,0,1.2121160256,-0.0018170112,2.210453903 C,0,1.1163818594,0.3270644542,3.568982148 C,0,2.2514288819,0.3577533973,4.3684157181 C,0,3.4967789486,0.0521815836,3.8273674196 C,0,3.6013957864,-0.2861283376,2.480111537 C,0,2.4700394914,-0.3126918686,1.6771737418 H,0,2.5677154895,-0.5967870396,0.6377792798 H,0,4.5662229578,-0.5358460037,2.055939865 H,0,4.3815147833,0.0729436581,4.4522141775 H,0,2.1635813978,0.6202790262,5.4156477934 H,0,0.1486390786,0.5645852658,3.9887440909 O,0,-1.1453752782,-0.0233315225,2.0599101578 H,0,-1.8760757745,-0.0046823125,1.3539760069 C,0,-1.2476514811,-0.0026509063,-0.7234922219 O,0,-2.351976186,0.0037103417,-0.1189717974 C,0,-1.2517859033,0.0092389214,-2.2151772033 C,0,-0.121784101,-0.3107555675,-2.9768139225 C,0,-0.1809477606,-0.2990903486,-4.3651922194 C,0,-1.3659949816,0.0408264312,-5.0111572993 C,0,-2.4964231175,0.361242746,-4.262429433 C,0,-2.4411132935,0.3394415209,-2.8760716554 H,0,-3.3144032282,0.5808688421,-2.2849271883 H,0,-3.4206400218,0.6265790426,-4.7614637654 H,0,-1.4094142283,0.0538210844,-6.0936807963 H,0,0.6980221889,-0.5580769695,-4.9428669762 H,0,0.8048977526,-0.5914356763,-2.4942734911 H,0,0.9240915851,0.0543610532,-0.5243180231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3771 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.4338 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.0761 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4744 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3261 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.401 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4012 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3887 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0813 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3918 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0832 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.393 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3876 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0831 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0162 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.259 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4917 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.3998 calculate D2E/DX2 analytically ! ! R21 R(18,23) 1.4001 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.3897 calculate D2E/DX2 analytically ! ! R23 R(19,28) 1.0818 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3918 calculate D2E/DX2 analytically ! ! R25 R(20,27) 1.0832 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.3932 calculate D2E/DX2 analytically ! ! R27 R(21,26) 1.0835 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.3876 calculate D2E/DX2 analytically ! ! R29 R(22,25) 1.0833 calculate D2E/DX2 analytically ! ! R30 R(23,24) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 120.6951 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 119.1878 calculate D2E/DX2 analytically ! ! A3 A(16,1,29) 120.0557 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.4704 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.5902 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 114.9333 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4381 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.7157 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 118.846 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5011 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.2849 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 120.2125 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1809 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.7118 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.1072 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 119.7688 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 120.1543 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 120.0763 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 120.2031 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 120.1087 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 119.6871 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 120.4967 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 120.3261 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 119.1649 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 105.1648 calculate D2E/DX2 analytically ! ! A26 A(1,16,17) 120.831 calculate D2E/DX2 analytically ! ! A27 A(1,16,18) 120.6294 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 118.534 calculate D2E/DX2 analytically ! ! A29 A(16,18,19) 122.6858 calculate D2E/DX2 analytically ! ! A30 A(16,18,23) 118.4406 calculate D2E/DX2 analytically ! ! A31 A(19,18,23) 118.8693 calculate D2E/DX2 analytically ! ! A32 A(18,19,20) 120.4849 calculate D2E/DX2 analytically ! ! A33 A(18,19,28) 120.538 calculate D2E/DX2 analytically ! ! A34 A(20,19,28) 118.9643 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 120.131 calculate D2E/DX2 analytically ! ! A36 A(19,20,27) 119.7514 calculate D2E/DX2 analytically ! ! A37 A(21,20,27) 120.1174 calculate D2E/DX2 analytically ! ! A38 A(20,21,22) 119.8399 calculate D2E/DX2 analytically ! ! A39 A(20,21,26) 120.0503 calculate D2E/DX2 analytically ! ! A40 A(22,21,26) 120.1096 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 120.063 calculate D2E/DX2 analytically ! ! A42 A(21,22,25) 120.0641 calculate D2E/DX2 analytically ! ! A43 A(23,22,25) 119.8728 calculate D2E/DX2 analytically ! ! A44 A(18,23,22) 120.6079 calculate D2E/DX2 analytically ! ! A45 A(18,23,24) 118.7117 calculate D2E/DX2 analytically ! ! A46 A(22,23,24) 120.68 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -179.3057 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,14) -0.2525 calculate D2E/DX2 analytically ! ! D3 D(29,1,2,3) -2.1548 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,14) 176.8984 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) 0.9683 calculate D2E/DX2 analytically ! ! D6 D(2,1,16,18) -179.903 calculate D2E/DX2 analytically ! ! D7 D(29,1,16,17) -176.1579 calculate D2E/DX2 analytically ! ! D8 D(29,1,16,18) 2.9708 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 163.6536 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -16.482 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -15.4476 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,8) 164.4168 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) -0.7523 calculate D2E/DX2 analytically ! ! D14 D(3,2,14,15) 178.3869 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -179.4568 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 0.0933 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 0.6749 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,13) -179.775 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,7) 179.713 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,9) -1.5709 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,7) -0.4219 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,9) 178.2943 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.4406 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.5834 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) -179.9865 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,12) 0.0375 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -0.0563 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,11) -179.7897 calculate D2E/DX2 analytically ! ! D29 D(12,5,6,7) 179.9195 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,11) 0.1861 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.3089 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -179.3062 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,8) -179.9575 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,10) 0.4274 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,3) -0.066 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) -178.797 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,3) 179.5508 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,9) 0.8198 calculate D2E/DX2 analytically ! ! D39 D(1,16,18,19) 16.3393 calculate D2E/DX2 analytically ! ! D40 D(1,16,18,23) -164.4246 calculate D2E/DX2 analytically ! ! D41 D(17,16,18,19) -164.5123 calculate D2E/DX2 analytically ! ! D42 D(17,16,18,23) 14.7238 calculate D2E/DX2 analytically ! ! D43 D(16,18,19,20) 179.2951 calculate D2E/DX2 analytically ! ! D44 D(16,18,19,28) 0.6099 calculate D2E/DX2 analytically ! ! D45 D(23,18,19,20) 0.0621 calculate D2E/DX2 analytically ! ! D46 D(23,18,19,28) -178.6231 calculate D2E/DX2 analytically ! ! D47 D(16,18,23,22) -179.8458 calculate D2E/DX2 analytically ! ! D48 D(16,18,23,24) 0.3921 calculate D2E/DX2 analytically ! ! D49 D(19,18,23,22) -0.58 calculate D2E/DX2 analytically ! ! D50 D(19,18,23,24) 179.6579 calculate D2E/DX2 analytically ! ! D51 D(18,19,20,21) 0.4345 calculate D2E/DX2 analytically ! ! D52 D(18,19,20,27) -179.4057 calculate D2E/DX2 analytically ! ! D53 D(28,19,20,21) 179.1402 calculate D2E/DX2 analytically ! ! D54 D(28,19,20,27) -0.7 calculate D2E/DX2 analytically ! ! D55 D(19,20,21,22) -0.4178 calculate D2E/DX2 analytically ! ! D56 D(19,20,21,26) 179.7252 calculate D2E/DX2 analytically ! ! D57 D(27,20,21,22) 179.4218 calculate D2E/DX2 analytically ! ! D58 D(27,20,21,26) -0.4352 calculate D2E/DX2 analytically ! ! D59 D(20,21,22,23) -0.0976 calculate D2E/DX2 analytically ! ! D60 D(20,21,22,25) 179.9854 calculate D2E/DX2 analytically ! ! D61 D(26,21,22,23) 179.7594 calculate D2E/DX2 analytically ! ! D62 D(26,21,22,25) -0.1577 calculate D2E/DX2 analytically ! ! D63 D(21,22,23,18) 0.6008 calculate D2E/DX2 analytically ! ! D64 D(21,22,23,24) -179.6419 calculate D2E/DX2 analytically ! ! D65 D(25,22,23,18) -179.482 calculate D2E/DX2 analytically ! ! D66 D(25,22,23,24) 0.2753 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 -0.011855 -0.002579 0.003626 2 6 0 -0.006449 -0.015552 1.380607 3 6 0 1.212116 -0.001817 2.210454 4 6 0 1.116382 0.327064 3.568982 5 6 0 2.251429 0.357753 4.368416 6 6 0 3.496779 0.052182 3.827367 7 6 0 3.601396 -0.286128 2.480112 8 6 0 2.470039 -0.312692 1.677174 9 1 0 2.567715 -0.596787 0.637779 10 1 0 4.566223 -0.535846 2.055940 11 1 0 4.381515 0.072944 4.452214 12 1 0 2.163581 0.620279 5.415648 13 1 0 0.148639 0.564585 3.988744 14 8 0 -1.145375 -0.023332 2.059910 15 1 0 -1.876076 -0.004682 1.353976 16 6 0 -1.247651 -0.002651 -0.723492 17 8 0 -2.351976 0.003710 -0.118972 18 6 0 -1.251786 0.009239 -2.215177 19 6 0 -0.121784 -0.310756 -2.976814 20 6 0 -0.180948 -0.299090 -4.365192 21 6 0 -1.365995 0.040826 -5.011157 22 6 0 -2.496423 0.361243 -4.262429 23 6 0 -2.441113 0.339442 -2.876072 24 1 0 -3.314403 0.580869 -2.284927 25 1 0 -3.420640 0.626579 -4.761464 26 1 0 -1.409414 0.053821 -6.093681 27 1 0 0.698022 -0.558077 -4.942867 28 1 0 0.804898 -0.591436 -2.494273 29 1 0 0.924092 0.054361 -0.524318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377053 0.000000 3 C 2.523528 1.474359 0.000000 4 C 3.754111 2.483368 1.401045 0.000000 5 C 4.929876 3.763558 2.422037 1.388657 0.000000 6 C 5.189847 4.273620 2.799466 2.410107 1.391763 7 C 4.389642 3.781357 2.421199 2.781535 2.408877 8 C 3.009440 2.511820 1.401215 2.412595 2.782098 9 H 2.722024 2.741523 2.159848 3.398797 3.863785 10 H 5.045311 4.651463 3.399867 3.864624 3.391804 11 H 6.252786 5.356942 3.882804 3.392016 2.150675 12 H 5.866042 4.625458 3.400817 2.143076 1.083204 13 H 4.028473 2.676376 2.148048 1.081269 2.146778 14 O 2.348106 1.326147 2.362391 2.741463 4.124646 15 H 2.301905 1.869848 3.204761 3.737795 5.123915 16 C 1.433839 2.442946 3.828642 4.911487 6.188779 17 O 2.343339 2.783991 4.257817 5.072974 6.438426 18 C 2.541782 3.805410 5.065288 6.258253 7.465767 19 C 2.998346 4.368932 5.364931 6.692333 7.747996 20 C 4.382133 5.755437 6.728159 8.063886 9.089764 21 C 5.194577 6.534998 7.668125 8.936606 10.057961 22 C 4.950220 6.179467 7.468821 8.624647 9.850563 23 C 3.782980 4.916597 6.271785 7.361701 8.631505 24 H 4.060137 4.973372 6.406040 7.346055 8.677283 25 H 5.892515 7.056492 8.394340 9.490553 10.751713 26 H 6.255678 7.605137 8.708282 9.991064 11.088265 27 H 5.027952 6.385683 7.193311 8.567968 9.484292 28 H 2.693203 4.000578 4.758985 6.140337 7.077423 29 H 1.076087 2.121211 2.750471 4.106878 5.078653 6 7 8 9 10 6 C 0.000000 7 C 1.393017 0.000000 8 C 2.410531 1.387581 0.000000 9 H 3.384936 2.135226 1.081939 0.000000 10 H 2.151149 1.083131 2.141786 2.451311 0.000000 11 H 1.083338 2.150978 3.391652 4.276485 2.479289 12 H 2.150066 3.392088 3.865299 4.946979 4.289166 13 H 3.390965 3.862799 3.391441 4.292980 4.945880 14 O 4.967817 4.772574 3.647114 4.017257 5.734548 15 H 5.915105 5.599115 4.368987 4.539913 6.502161 16 C 6.574416 5.818651 4.436276 4.094274 6.466118 17 O 7.055769 6.502452 5.155394 5.013645 7.272059 18 C 7.685249 6.759168 5.394999 4.805749 7.238010 19 C 7.715089 6.606112 5.327021 4.514477 6.881619 20 C 8.987052 7.820772 6.598341 5.716074 7.988906 21 C 10.087924 8.994497 7.718414 6.913112 9.244870 22 C 10.072676 9.113964 7.771668 7.111636 9.518799 23 C 8.959753 8.098886 6.728800 6.189672 8.613572 24 H 9.166889 8.443077 7.067989 6.672961 9.066115 25 H 11.043036 10.128299 8.777151 8.155296 10.564952 26 H 11.067878 9.936483 8.693139 7.845598 10.122858 27 H 9.226184 7.975221 6.857492 5.885649 7.996672 28 H 6.900986 5.714728 4.500152 3.594066 5.903821 29 H 5.055283 4.038624 2.715004 2.115647 4.502355 11 12 13 14 15 11 H 0.000000 12 H 2.479316 0.000000 13 H 4.286462 2.469645 0.000000 14 O 6.023197 4.756512 2.395938 0.000000 15 H 6.983018 5.762515 3.371281 1.016176 0.000000 16 C 7.647298 7.050787 4.947379 2.785358 2.170437 17 O 8.138823 7.169549 4.841589 2.490812 1.547943 18 C 8.728817 8.382577 6.384218 4.276536 3.623367 19 C 8.695826 8.747750 7.025550 5.147712 4.682623 20 C 9.934844 10.099846 8.404928 6.502930 5.972355 21 C 11.072050 11.023245 9.141480 7.074799 6.385701 22 C 11.105591 10.744669 8.667154 6.476512 5.662397 23 C 10.016139 9.488661 7.340518 5.116098 4.281471 24 H 10.240811 9.450329 7.166023 4.893603 3.956422 25 H 12.086025 11.608496 9.450383 7.220135 6.338988 26 H 12.031256 12.064486 10.214876 8.158230 7.462492 27 H 10.111076 10.527830 9.018640 7.261057 6.825134 28 H 7.841383 8.116719 6.617898 4.986672 4.726619 29 H 6.059702 6.094243 4.607536 3.311641 3.372301 16 17 18 19 20 16 C 0.000000 17 O 1.258975 0.000000 18 C 1.491738 2.367388 0.000000 19 C 2.537709 3.638668 1.399782 0.000000 20 C 3.806273 4.778644 2.421637 1.389687 0.000000 21 C 4.289518 4.990693 2.798490 2.410441 1.391816 22 C 3.770401 4.161362 2.421626 2.782678 2.409985 23 C 2.484950 2.778896 1.400112 2.410849 2.780926 24 H 2.655191 2.439414 2.141499 3.386225 3.862690 25 H 4.628501 4.804450 3.401266 3.866008 3.392566 26 H 5.372921 6.048808 3.881961 3.392015 2.149732 27 H 4.679452 5.734811 3.400572 2.144438 1.083222 28 H 2.774039 3.995261 2.160706 1.081834 2.134876 29 H 2.181602 3.301438 2.755990 2.691078 4.012275 21 22 23 24 25 21 C 0.000000 22 C 1.393244 0.000000 23 C 2.409075 1.387632 0.000000 24 H 3.394152 2.151242 1.081838 0.000000 25 H 2.151051 1.083335 2.143974 2.479236 0.000000 26 H 1.083472 2.151645 3.391016 4.291080 2.479493 27 H 2.150236 3.393026 3.864111 4.945847 4.289487 28 H 3.383376 3.864284 3.398366 4.287979 4.947614 29 H 5.037500 5.076177 4.115412 4.619718 6.095698 26 27 28 29 26 H 0.000000 27 H 2.477918 0.000000 28 H 4.274958 2.451152 0.000000 29 H 6.038464 4.466516 2.076532 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.001286 -0.093067 -0.027349 2 6 0 1.209552 -0.747925 -0.114123 3 6 0 2.524808 -0.087664 -0.025288 4 6 0 3.667966 -0.860067 0.218663 5 6 0 4.916242 -0.259772 0.317761 6 6 0 5.044202 1.117765 0.166035 7 6 0 3.915207 1.893544 -0.087018 8 6 0 2.665644 1.297679 -0.181464 9 1 0 1.802838 1.913539 -0.397967 10 1 0 4.009971 2.964640 -0.217192 11 1 0 6.018696 1.585210 0.240048 12 1 0 5.790664 -0.868420 0.513376 13 1 0 3.567936 -1.930212 0.336668 14 8 0 1.254140 -2.064035 -0.270753 15 1 0 0.283049 -2.362969 -0.286048 16 6 0 -1.232351 -0.819170 -0.109856 17 8 0 -1.236529 -2.070865 -0.244985 18 6 0 -2.540434 -0.108021 -0.017834 19 6 0 -2.661335 1.276676 -0.183332 20 6 0 -3.905549 1.890382 -0.102537 21 6 0 -5.043706 1.131275 0.153405 22 6 0 -4.934314 -0.247643 0.319978 23 6 0 -3.693728 -0.862593 0.228841 24 1 0 -3.598072 -1.933274 0.350770 25 1 0 -5.817799 -0.841978 0.519564 26 1 0 -6.012515 1.611704 0.220543 27 1 0 -3.986662 2.961511 -0.242083 28 1 0 -1.791096 1.882797 -0.397030 29 1 0 -0.008845 0.968263 0.149957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3234190 0.2014111 0.1759149 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.7296170159 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.20D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.55D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123060/Gau-1405338.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= 16133283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1808. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2043 1084. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2160 781. Error on total polarization charges = 0.01665 SCF Done: E(RB3LYP) = -729.501508339 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 529 NBasis= 531 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 529 NOA= 59 NOB= 59 NVA= 470 NVB= 470 **** Warning!!: The largest alpha MO coefficient is 0.17825147D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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= 4.7113, EpsInf= 2.0906) 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.08D-14 1.11D-09 XBig12= 4.77D+02 1.64D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.08D-14 1.11D-09 XBig12= 6.10D+01 1.47D+00. 87 vectors produced by pass 2 Test12= 3.08D-14 1.11D-09 XBig12= 6.29D-01 9.78D-02. 87 vectors produced by pass 3 Test12= 3.08D-14 1.11D-09 XBig12= 3.12D-03 5.21D-03. 87 vectors produced by pass 4 Test12= 3.08D-14 1.11D-09 XBig12= 7.24D-06 3.41D-04. 81 vectors produced by pass 5 Test12= 3.08D-14 1.11D-09 XBig12= 1.24D-08 8.86D-06. 35 vectors produced by pass 6 Test12= 3.08D-14 1.11D-09 XBig12= 1.62D-11 3.56D-07. 3 vectors produced by pass 7 Test12= 3.08D-14 1.11D-09 XBig12= 2.07D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 9.43D-15 Solved reduced A of dimension 554 with 90 vectors. Isotropic polarizability for W= 0.000000 258.44 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) (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) (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 -- -19.16047 -19.11944 -10.27235 -10.26938 -10.20169 Alpha occ. eigenvalues -- -10.19489 -10.19261 -10.19096 -10.18943 -10.18881 Alpha occ. eigenvalues -- -10.18834 -10.18728 -10.18631 -10.18563 -10.18554 Alpha occ. eigenvalues -- -10.18450 -10.17452 -1.08968 -1.03949 -0.87878 Alpha occ. eigenvalues -- -0.87416 -0.80753 -0.77993 -0.76596 -0.76290 Alpha occ. eigenvalues -- -0.75201 -0.67433 -0.64811 -0.62383 -0.61804 Alpha occ. eigenvalues -- -0.59322 -0.57883 -0.54578 -0.52827 -0.50102 Alpha occ. eigenvalues -- -0.49309 -0.47995 -0.46785 -0.46529 -0.44972 Alpha occ. eigenvalues -- -0.44360 -0.44176 -0.43741 -0.43542 -0.43173 Alpha occ. eigenvalues -- -0.40795 -0.38754 -0.38188 -0.37162 -0.37040 Alpha occ. eigenvalues -- -0.36830 -0.35804 -0.35515 -0.28840 -0.27903 Alpha occ. eigenvalues -- -0.27364 -0.27241 -0.26899 -0.24328 Alpha virt. eigenvalues -- -0.09171 -0.04358 -0.02710 -0.02528 -0.00226 Alpha virt. eigenvalues -- 0.00790 0.01196 0.01903 0.02113 0.02899 Alpha virt. eigenvalues -- 0.03833 0.04019 0.04107 0.04653 0.05340 Alpha virt. eigenvalues -- 0.05649 0.05864 0.06426 0.06520 0.07506 Alpha virt. eigenvalues -- 0.08139 0.08653 0.08705 0.08975 0.09138 Alpha virt. eigenvalues -- 0.10209 0.11303 0.11588 0.11870 0.12588 Alpha virt. eigenvalues -- 0.12899 0.13138 0.13201 0.13982 0.14155 Alpha virt. eigenvalues -- 0.14464 0.14916 0.14948 0.15654 0.15906 Alpha virt. eigenvalues -- 0.16037 0.16467 0.16736 0.16921 0.17658 Alpha virt. eigenvalues -- 0.18110 0.18641 0.18745 0.18923 0.19502 Alpha virt. eigenvalues -- 0.19604 0.19823 0.19880 0.20351 0.20531 Alpha virt. eigenvalues -- 0.21053 0.21535 0.21707 0.21904 0.22456 Alpha virt. eigenvalues -- 0.22734 0.23233 0.23517 0.23709 0.23977 Alpha virt. eigenvalues -- 0.24599 0.25094 0.25683 0.25994 0.26206 Alpha virt. eigenvalues -- 0.26377 0.27357 0.27620 0.28316 0.28721 Alpha virt. eigenvalues -- 0.28840 0.29363 0.29655 0.29899 0.30401 Alpha virt. eigenvalues -- 0.31303 0.31407 0.32578 0.32666 0.33400 Alpha virt. eigenvalues -- 0.33878 0.34037 0.34572 0.35020 0.35595 Alpha virt. eigenvalues -- 0.36981 0.37869 0.38277 0.38469 0.39844 Alpha virt. eigenvalues -- 0.40819 0.41432 0.42862 0.45755 0.46458 Alpha virt. eigenvalues -- 0.47378 0.48083 0.48315 0.48640 0.49654 Alpha virt. eigenvalues -- 0.50342 0.50603 0.51038 0.51407 0.51570 Alpha virt. eigenvalues -- 0.52121 0.52768 0.53283 0.53405 0.53645 Alpha virt. eigenvalues -- 0.54536 0.55122 0.55305 0.55732 0.55879 Alpha virt. eigenvalues -- 0.56720 0.57415 0.58326 0.59222 0.59443 Alpha virt. eigenvalues -- 0.59872 0.60019 0.60768 0.61015 0.62728 Alpha virt. eigenvalues -- 0.62980 0.63079 0.63792 0.64197 0.64782 Alpha virt. eigenvalues -- 0.64860 0.65069 0.66195 0.67244 0.68231 Alpha virt. eigenvalues -- 0.68714 0.69640 0.69791 0.70519 0.70834 Alpha virt. eigenvalues -- 0.70896 0.71607 0.71757 0.72332 0.74088 Alpha virt. eigenvalues -- 0.74871 0.75572 0.75765 0.76375 0.76902 Alpha virt. eigenvalues -- 0.77363 0.77798 0.78693 0.78744 0.79605 Alpha virt. eigenvalues -- 0.80093 0.80428 0.80666 0.80948 0.81063 Alpha virt. eigenvalues -- 0.82337 0.82745 0.83113 0.83745 0.84420 Alpha virt. eigenvalues -- 0.84555 0.85664 0.86406 0.87212 0.87492 Alpha virt. eigenvalues -- 0.87915 0.89002 0.89432 0.91454 0.91643 Alpha virt. eigenvalues -- 0.93618 0.96980 0.97714 0.98426 1.00622 Alpha virt. eigenvalues -- 1.01991 1.02206 1.02981 1.04302 1.05921 Alpha virt. eigenvalues -- 1.06498 1.06921 1.07968 1.09815 1.10446 Alpha virt. eigenvalues -- 1.11476 1.13028 1.14441 1.14934 1.16671 Alpha virt. eigenvalues -- 1.17297 1.17770 1.17851 1.18445 1.19330 Alpha virt. eigenvalues -- 1.20207 1.21233 1.22450 1.23289 1.24158 Alpha virt. eigenvalues -- 1.25295 1.26681 1.27336 1.28364 1.29263 Alpha virt. eigenvalues -- 1.31436 1.31957 1.32138 1.32566 1.33023 Alpha virt. eigenvalues -- 1.33127 1.33594 1.34010 1.34569 1.35061 Alpha virt. eigenvalues -- 1.36569 1.37129 1.38104 1.38289 1.40703 Alpha virt. eigenvalues -- 1.44157 1.46126 1.46500 1.48088 1.48216 Alpha virt. eigenvalues -- 1.49772 1.51005 1.51443 1.52431 1.54391 Alpha virt. eigenvalues -- 1.55475 1.56562 1.56813 1.57844 1.59970 Alpha virt. eigenvalues -- 1.61524 1.62902 1.63626 1.64129 1.65852 Alpha virt. eigenvalues -- 1.67013 1.68058 1.68884 1.71016 1.72817 Alpha virt. eigenvalues -- 1.75316 1.75460 1.77112 1.77687 1.78502 Alpha virt. eigenvalues -- 1.80045 1.82519 1.83781 1.89228 1.91099 Alpha virt. eigenvalues -- 1.91957 1.94045 1.94217 1.96140 1.99294 Alpha virt. eigenvalues -- 1.99767 2.03374 2.08343 2.11931 2.14760 Alpha virt. eigenvalues -- 2.15100 2.17507 2.18566 2.22633 2.23856 Alpha virt. eigenvalues -- 2.26713 2.32034 2.33700 2.34078 2.34346 Alpha virt. eigenvalues -- 2.38683 2.38839 2.41877 2.51439 2.55930 Alpha virt. eigenvalues -- 2.57460 2.58668 2.59827 2.61021 2.63707 Alpha virt. eigenvalues -- 2.64098 2.64274 2.65830 2.66198 2.66575 Alpha virt. eigenvalues -- 2.67993 2.71429 2.72595 2.73388 2.74530 Alpha virt. eigenvalues -- 2.75636 2.76071 2.76394 2.76676 2.76833 Alpha virt. eigenvalues -- 2.79734 2.81299 2.81656 2.83215 2.83318 Alpha virt. eigenvalues -- 2.83477 2.83621 2.85934 2.87665 2.89392 Alpha virt. eigenvalues -- 2.89863 2.91568 2.94972 2.97036 2.97295 Alpha virt. eigenvalues -- 2.98570 2.99543 3.02768 3.06177 3.07916 Alpha virt. eigenvalues -- 3.08538 3.09962 3.10401 3.11312 3.11874 Alpha virt. eigenvalues -- 3.12574 3.13028 3.14433 3.15143 3.18100 Alpha virt. eigenvalues -- 3.19687 3.20806 3.20819 3.23724 3.24729 Alpha virt. eigenvalues -- 3.26222 3.28094 3.28313 3.28862 3.29035 Alpha virt. eigenvalues -- 3.29548 3.29742 3.30764 3.31759 3.32833 Alpha virt. eigenvalues -- 3.34432 3.36043 3.36361 3.39137 3.40700 Alpha virt. eigenvalues -- 3.41047 3.42621 3.43269 3.44367 3.46242 Alpha virt. eigenvalues -- 3.46602 3.47723 3.48128 3.49756 3.50205 Alpha virt. eigenvalues -- 3.50866 3.53460 3.54947 3.56197 3.57313 Alpha virt. eigenvalues -- 3.57612 3.57935 3.58622 3.58741 3.59233 Alpha virt. eigenvalues -- 3.60402 3.60873 3.62182 3.62701 3.63518 Alpha virt. eigenvalues -- 3.64586 3.66039 3.67703 3.68212 3.69876 Alpha virt. eigenvalues -- 3.71112 3.73503 3.74310 3.75650 3.75793 Alpha virt. eigenvalues -- 3.75995 3.76455 3.77454 3.78827 3.81395 Alpha virt. eigenvalues -- 3.82286 3.83534 3.85974 3.86930 3.87718 Alpha virt. eigenvalues -- 3.90731 3.90863 3.91713 3.92388 3.93988 Alpha virt. eigenvalues -- 3.94517 3.94892 3.96965 3.97654 3.98113 Alpha virt. eigenvalues -- 4.05154 4.07824 4.11744 4.12312 4.14174 Alpha virt. eigenvalues -- 4.14763 4.20115 4.22074 4.43659 4.48612 Alpha virt. eigenvalues -- 4.53375 4.53428 4.59723 4.62283 4.67299 Alpha virt. eigenvalues -- 4.74794 4.81698 4.82111 4.90984 5.01743 Alpha virt. eigenvalues -- 5.09134 5.13798 5.28961 5.29417 5.41902 Alpha virt. eigenvalues -- 5.64844 5.92584 6.08570 6.79718 6.90634 Alpha virt. eigenvalues -- 6.96776 7.03747 7.03983 7.08301 7.28615 Alpha virt. eigenvalues -- 7.32262 7.34149 7.48916 23.65684 23.69817 Alpha virt. eigenvalues -- 23.91744 23.93934 23.99199 24.00062 24.03009 Alpha virt. eigenvalues -- 24.05145 24.06255 24.12287 24.13143 24.13774 Alpha virt. eigenvalues -- 24.15727 24.18979 24.23525 50.00625 50.08080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.689452 -0.686108 -1.700888 -0.157307 -0.463199 0.035052 2 C -0.686108 8.655174 0.680584 -0.558084 0.060884 -0.135498 3 C -1.700888 0.680584 6.992014 0.306499 0.319874 -0.430787 4 C -0.157307 -0.558084 0.306499 9.282937 -1.635389 0.418357 5 C -0.463199 0.060884 0.319874 -1.635389 7.086609 0.144570 6 C 0.035052 -0.135498 -0.430787 0.418357 0.144570 5.390175 7 C -0.321236 0.335101 0.208650 -1.091755 0.858447 -0.064477 8 C 0.623571 0.457389 -0.714689 -0.924697 -0.559843 0.376662 9 H 0.008353 -0.009125 -0.065124 0.022329 -0.010722 0.024680 10 H 0.000282 0.001805 0.028991 -0.002798 0.019486 -0.074987 11 H -0.000106 -0.000488 -0.001942 0.025225 -0.075820 0.444403 12 H 0.000406 0.006747 0.014115 -0.038197 0.425860 -0.078180 13 H 0.004516 -0.031684 -0.063105 0.447141 -0.050646 0.029710 14 O -0.050799 0.324995 -0.110483 -0.002430 0.038635 -0.002861 15 H 0.033113 -0.035608 -0.004105 0.005127 -0.004417 -0.000549 16 C -0.141556 -2.692687 -0.213487 -0.216078 0.049274 -0.007314 17 O 0.024167 -0.167606 -0.049482 -0.004825 0.005287 -0.000355 18 C -1.709374 0.113052 -0.118326 -0.110167 0.040228 -0.008641 19 C 0.779134 0.096165 0.151189 0.062290 -0.009601 0.002795 20 C -0.430625 -0.115304 -0.002196 0.006054 -0.003761 0.002505 21 C 0.044486 -0.015658 -0.004458 -0.000525 0.000209 -0.000132 22 C -0.460091 0.023525 0.018608 -0.000262 -0.000407 0.000237 23 C -0.185268 -0.504830 -0.156117 -0.041278 0.002321 -0.000991 24 H 0.005769 -0.001788 0.000055 -0.000062 -0.000012 0.000002 25 H 0.000491 0.000024 -0.000007 0.000001 0.000000 -0.000000 26 H -0.000046 -0.000031 0.000010 0.000000 -0.000000 0.000000 27 H 0.000830 0.000337 0.000081 0.000003 -0.000001 0.000001 28 H 0.017976 -0.009223 -0.011429 -0.002277 -0.000098 -0.000033 29 H 0.293948 -0.042195 0.015462 0.005867 0.005504 -0.002165 7 8 9 10 11 12 1 C -0.321236 0.623571 0.008353 0.000282 -0.000106 0.000406 2 C 0.335101 0.457389 -0.009125 0.001805 -0.000488 0.006747 3 C 0.208650 -0.714689 -0.065124 0.028991 -0.001942 0.014115 4 C -1.091755 -0.924697 0.022329 -0.002798 0.025225 -0.038197 5 C 0.858447 -0.559843 -0.010722 0.019486 -0.075820 0.425860 6 C -0.064477 0.376662 0.024680 -0.074987 0.444403 -0.078180 7 C 8.283944 -1.998120 -0.093987 0.423046 -0.064285 0.021646 8 C -1.998120 9.131799 0.464209 -0.053127 0.014744 -0.009658 9 H -0.093987 0.464209 0.566787 -0.005761 -0.000381 0.000099 10 H 0.423046 -0.053127 -0.005761 0.563347 -0.005151 -0.000355 11 H -0.064285 0.014744 -0.000381 -0.005151 0.562138 -0.005274 12 H 0.021646 -0.009658 0.000099 -0.000355 -0.005274 0.562481 13 H -0.008589 0.014218 -0.000388 0.000081 -0.000330 -0.005471 14 O -0.035733 -0.083744 -0.000138 0.000034 0.000007 0.000048 15 H 0.004539 0.001222 0.000087 -0.000000 0.000000 0.000002 16 C -0.122730 -0.135891 -0.007888 0.000246 -0.000030 -0.000046 17 O 0.004545 0.018117 0.000039 0.000001 -0.000000 0.000001 18 C 0.026078 0.115542 -0.009126 0.000069 0.000009 -0.000013 19 C -0.012188 -0.106584 0.003276 -0.000045 -0.000007 -0.000000 20 C 0.000532 -0.004773 0.003245 -0.000009 -0.000001 0.000000 21 C 0.002432 0.000968 -0.000059 0.000000 0.000000 -0.000000 22 C -0.003758 -0.005049 -0.000058 -0.000000 -0.000000 0.000000 23 C 0.007904 0.058895 -0.001550 0.000003 0.000000 0.000001 24 H -0.000030 -0.000072 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000001 -0.000007 0.000000 0.000000 -0.000000 0.000000 27 H -0.000020 -0.000066 -0.000002 0.000000 0.000000 -0.000000 28 H 0.003649 0.005397 0.000198 -0.000002 0.000000 -0.000000 29 H 0.002738 -0.017964 0.002717 0.000010 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.004516 -0.050799 0.033113 -0.141556 0.024167 -1.709374 2 C -0.031684 0.324995 -0.035608 -2.692687 -0.167606 0.113052 3 C -0.063105 -0.110483 -0.004105 -0.213487 -0.049482 -0.118326 4 C 0.447141 -0.002430 0.005127 -0.216078 -0.004825 -0.110167 5 C -0.050646 0.038635 -0.004417 0.049274 0.005287 0.040228 6 C 0.029710 -0.002861 -0.000549 -0.007314 -0.000355 -0.008641 7 C -0.008589 -0.035733 0.004539 -0.122730 0.004545 0.026078 8 C 0.014218 -0.083744 0.001222 -0.135891 0.018117 0.115542 9 H -0.000388 -0.000138 0.000087 -0.007888 0.000039 -0.009126 10 H 0.000081 0.000034 -0.000000 0.000246 0.000001 0.000069 11 H -0.000330 0.000007 0.000000 -0.000030 -0.000000 0.000009 12 H -0.005471 0.000048 0.000002 -0.000046 0.000001 -0.000013 13 H 0.535977 0.006483 -0.000737 -0.000280 0.000227 0.000125 14 O 0.006483 8.279896 0.220939 -0.016514 -0.019761 -0.010827 15 H -0.000737 0.220939 0.270552 -0.024923 0.086220 0.002030 16 C -0.000280 -0.016514 -0.024923 8.942308 0.395288 -0.142262 17 O 0.000227 -0.019761 0.086220 0.395288 8.437043 -0.004895 18 C 0.000125 -0.010827 0.002030 -0.142262 -0.004895 7.494235 19 C -0.000115 0.021518 -0.001448 0.445753 -0.116285 -0.958723 20 C -0.000027 0.002258 0.001348 0.494679 -0.039533 0.082293 21 C 0.000002 -0.000001 0.000080 -0.149049 -0.002329 -0.430758 22 C -0.000004 0.003053 -0.004550 0.123548 0.006801 0.251048 23 C 0.000024 -0.011891 0.008988 -0.569928 0.036404 0.536973 24 H -0.000000 0.000264 -0.000343 -0.021891 0.007709 -0.050780 25 H -0.000000 0.000001 -0.000000 0.006394 0.000100 0.014803 26 H -0.000000 -0.000000 0.000000 -0.000411 0.000005 -0.002352 27 H -0.000000 0.000001 -0.000000 0.002498 0.000024 0.025801 28 H -0.000000 -0.000040 0.000008 -0.011156 0.000015 -0.072250 29 H 0.000047 0.009837 -0.000795 -0.006367 0.007260 0.059005 19 20 21 22 23 24 1 C 0.779134 -0.430625 0.044486 -0.460091 -0.185268 0.005769 2 C 0.096165 -0.115304 -0.015658 0.023525 -0.504830 -0.001788 3 C 0.151189 -0.002196 -0.004458 0.018608 -0.156117 0.000055 4 C 0.062290 0.006054 -0.000525 -0.000262 -0.041278 -0.000062 5 C -0.009601 -0.003761 0.000209 -0.000407 0.002321 -0.000012 6 C 0.002795 0.002505 -0.000132 0.000237 -0.000991 0.000002 7 C -0.012188 0.000532 0.002432 -0.003758 0.007904 -0.000030 8 C -0.106584 -0.004773 0.000968 -0.005049 0.058895 -0.000072 9 H 0.003276 0.003245 -0.000059 -0.000058 -0.001550 -0.000000 10 H -0.000045 -0.000009 0.000000 -0.000000 0.000003 -0.000000 11 H -0.000007 -0.000001 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 13 H -0.000115 -0.000027 0.000002 -0.000004 0.000024 -0.000000 14 O 0.021518 0.002258 -0.000001 0.003053 -0.011891 0.000264 15 H -0.001448 0.001348 0.000080 -0.004550 0.008988 -0.000343 16 C 0.445753 0.494679 -0.149049 0.123548 -0.569928 -0.021891 17 O -0.116285 -0.039533 -0.002329 0.006801 0.036404 0.007709 18 C -0.958723 0.082293 -0.430758 0.251048 0.536973 -0.050780 19 C 9.021490 -1.817623 0.319517 -0.507181 -1.138149 0.025811 20 C -1.817623 8.144157 0.000214 0.765266 -0.965384 -0.008864 21 C 0.319517 0.000214 5.362854 0.157799 0.424290 0.027563 22 C -0.507181 0.765266 0.157799 6.758003 -1.203207 -0.057985 23 C -1.138149 -0.965384 0.424290 -1.203207 9.030393 0.422723 24 H 0.025811 -0.008864 0.027563 -0.057985 0.422723 0.534863 25 H -0.008063 0.020067 -0.078887 0.425525 -0.038453 -0.005417 26 H 0.015978 -0.063847 0.444440 -0.074890 0.022409 -0.000326 27 H -0.053166 0.424866 -0.074506 0.020901 -0.005103 0.000086 28 H 0.475892 -0.110001 0.026070 -0.011374 0.025493 -0.000384 29 H -0.024862 0.002247 -0.001281 0.001703 0.013226 0.000011 25 26 27 28 29 1 C 0.000491 -0.000046 0.000830 0.017976 0.293948 2 C 0.000024 -0.000031 0.000337 -0.009223 -0.042195 3 C -0.000007 0.000010 0.000081 -0.011429 0.015462 4 C 0.000001 0.000000 0.000003 -0.002277 0.005867 5 C 0.000000 -0.000000 -0.000001 -0.000098 0.005504 6 C -0.000000 0.000000 0.000001 -0.000033 -0.002165 7 C 0.000000 -0.000001 -0.000020 0.003649 0.002738 8 C 0.000000 -0.000007 -0.000066 0.005397 -0.017964 9 H -0.000000 0.000000 -0.000002 0.000198 0.002717 10 H -0.000000 0.000000 0.000000 -0.000002 0.000010 11 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000000 0.000047 14 O 0.000001 -0.000000 0.000001 -0.000040 0.009837 15 H -0.000000 0.000000 -0.000000 0.000008 -0.000795 16 C 0.006394 -0.000411 0.002498 -0.011156 -0.006367 17 O 0.000100 0.000005 0.000024 0.000015 0.007260 18 C 0.014803 -0.002352 0.025801 -0.072250 0.059005 19 C -0.008063 0.015978 -0.053166 0.475892 -0.024862 20 C 0.020067 -0.063847 0.424866 -0.110001 0.002247 21 C -0.078887 0.444440 -0.074506 0.026070 -0.001281 22 C 0.425525 -0.074890 0.020901 -0.011374 0.001703 23 C -0.038453 0.022409 -0.005103 0.025493 0.013226 24 H -0.005417 -0.000326 0.000086 -0.000384 0.000011 25 H 0.564218 -0.005263 -0.000357 0.000105 -0.000000 26 H -0.005263 0.563448 -0.005180 -0.000393 -0.000001 27 H -0.000357 -0.005180 0.564978 -0.005617 -0.000019 28 H 0.000105 -0.000393 -0.005617 0.572349 0.000895 29 H -0.000000 -0.000001 -0.000019 0.000895 0.579148 Mulliken charges: 1 1 C -0.254943 2 C 0.250136 3 C 0.910496 4 C 0.204300 5 C -0.243269 6 C -0.062178 7 C -0.366344 8 C -0.668450 9 H 0.108292 10 H 0.104835 11 H 0.107288 12 H 0.105790 13 H 0.122826 14 O -0.562748 15 H 0.443223 16 C 0.020501 17 O -0.624184 18 C 0.867205 19 C -0.666767 20 C -0.387784 21 C -0.053280 22 C -0.227203 23 C 0.232102 24 H 0.123096 25 H 0.104720 26 H 0.106457 27 H 0.103630 28 H 0.106230 29 H 0.096024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.158919 2 C 0.250136 3 C 0.910496 4 C 0.327126 5 C -0.137479 6 C 0.045110 7 C -0.261509 8 C -0.560158 14 O -0.119525 16 C 0.020501 17 O -0.624184 18 C 0.867205 19 C -0.560537 20 C -0.284154 21 C 0.053177 22 C -0.122483 23 C 0.355198 APT charges: 1 1 C -1.290537 2 C 1.463716 3 C -0.237558 4 C 0.025587 5 C -0.093228 6 C -0.023526 7 C -0.080437 8 C -0.031884 9 H 0.062037 10 H 0.040680 11 H 0.041441 12 H 0.034301 13 H 0.091964 14 O -0.955320 15 H 0.513124 16 C 1.738453 17 O -1.126127 18 C -0.348910 19 C -0.019176 20 C -0.090857 21 C -0.008979 22 C -0.101759 23 C 0.035443 24 H 0.096599 25 H 0.032513 26 H 0.039603 27 H 0.037777 28 H 0.060119 29 H 0.094939 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -1.195598 2 C 1.463716 3 C -0.237558 4 C 0.117551 5 C -0.058927 6 C 0.017916 7 C -0.039757 8 C 0.030153 14 O -0.442196 16 C 1.738453 17 O -1.126127 18 C -0.348910 19 C 0.040944 20 C -0.053080 21 C 0.030624 22 C -0.069246 23 C 0.132042 Electronic spatial extent (au): = 5794.9774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6596 Y= 4.3447 Z= 0.5912 Tot= 4.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0674 YY= -95.7711 ZZ= -105.4597 XY= -1.2694 XZ= -0.0451 YZ= -3.3201 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.6987 YY= -4.0050 ZZ= -13.6936 XY= -1.2694 XZ= -0.0451 YZ= -3.3201 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0463 YYY= 19.6616 ZZZ= -3.3730 XYY= 4.7408 XXY= 20.1861 XXZ= 20.1641 XZZ= 0.1326 YZZ= -9.0626 YYZ= 0.1619 XYZ= 0.4807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5758.4215 YYYY= -1034.7698 ZZZZ= -149.7841 XXXY= -0.9532 XXXZ= 1.6053 YYYX= -9.5505 YYYZ= -17.0556 ZZZX= -0.1956 ZZZY= 3.8341 XXYY= -1188.9112 XXZZ= -1291.1450 YYZZ= -217.2911 XXYZ= -30.3409 YYXZ= -0.5160 ZZXY= -0.0689 N-N= 1.046729617016D+03 E-N=-3.792293643587D+03 KE= 7.265094516679D+02 Exact polarizability: 407.404 0.380 244.439 0.157 -6.884 123.461 Approx polarizability: 448.400 -0.692 337.891 0.091 -10.162 164.876 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 --- -4.2243 -0.0017 -0.0004 0.0004 1.6994 6.1989 Low frequencies --- 29.0605 31.5719 70.8929 Diagonal vibrational polarizability: 57.9187582 17.1201396 44.6691701 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 -- 29.0182 31.5464 70.8881 Red. masses -- 3.7968 4.2257 5.1272 Frc consts -- 0.0019 0.0025 0.0152 IR Inten -- 0.2761 0.6646 0.5797 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 -0.00 -0.00 -0.09 0.00 -0.14 0.05 2 6 0.00 -0.01 -0.04 -0.00 0.00 -0.08 0.00 -0.12 -0.00 3 6 -0.00 -0.01 -0.02 -0.01 -0.00 -0.02 -0.03 -0.05 -0.01 4 6 -0.03 0.02 0.20 -0.02 -0.00 0.05 0.02 0.04 -0.02 5 6 -0.04 0.03 0.24 -0.03 0.00 0.12 -0.03 0.14 -0.00 6 6 -0.01 0.01 0.04 -0.02 0.00 0.13 -0.14 0.16 0.02 7 6 0.02 -0.02 -0.19 -0.00 -0.00 0.05 -0.20 0.07 0.02 8 6 0.02 -0.03 -0.22 0.00 -0.00 -0.02 -0.14 -0.04 -0.00 9 1 0.04 -0.06 -0.40 0.02 -0.00 -0.08 -0.19 -0.10 -0.01 10 1 0.04 -0.05 -0.35 0.01 -0.00 0.05 -0.28 0.08 0.03 11 1 -0.02 0.01 0.06 -0.02 0.00 0.19 -0.18 0.23 0.04 12 1 -0.06 0.06 0.42 -0.04 0.00 0.18 0.02 0.21 -0.00 13 1 -0.05 0.04 0.35 -0.03 0.00 0.05 0.11 0.03 -0.03 14 8 0.00 -0.01 -0.04 0.00 0.00 -0.11 0.03 -0.11 -0.06 15 1 0.00 -0.00 -0.05 0.00 0.00 -0.12 0.05 -0.14 -0.04 16 6 0.00 0.00 -0.05 -0.00 -0.00 -0.09 -0.01 -0.13 0.02 17 8 0.00 0.01 -0.06 -0.00 -0.00 -0.11 -0.03 -0.12 -0.00 18 6 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.03 -0.05 0.00 19 6 0.01 0.02 0.10 -0.02 -0.03 -0.21 0.15 -0.04 0.01 20 6 0.01 0.01 0.15 -0.01 -0.02 -0.14 0.20 0.07 0.01 21 6 0.01 -0.00 0.08 0.02 0.01 0.10 0.14 0.16 0.00 22 6 0.00 -0.02 -0.03 0.05 0.03 0.28 0.02 0.15 -0.01 23 6 -0.00 -0.01 -0.07 0.04 0.02 0.20 -0.03 0.04 -0.01 24 1 -0.00 -0.02 -0.16 0.06 0.04 0.33 -0.12 0.03 -0.02 25 1 -0.00 -0.03 -0.09 0.07 0.05 0.47 -0.03 0.22 -0.02 26 1 0.01 -0.00 0.12 0.03 0.01 0.16 0.18 0.24 0.00 27 1 0.02 0.03 0.24 -0.04 -0.04 -0.29 0.29 0.07 0.02 28 1 0.01 0.03 0.16 -0.04 -0.06 -0.40 0.19 -0.11 0.01 29 1 0.02 -0.00 -0.04 -0.01 -0.00 -0.06 0.00 -0.16 0.11 4 5 6 A A A Frequencies -- 87.0355 97.1140 173.4187 Red. masses -- 5.5035 5.9970 5.4286 Frc consts -- 0.0246 0.0333 0.0962 IR Inten -- 0.4834 1.0004 1.3547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.28 0.02 0.02 -0.23 -0.09 0.00 0.02 2 6 -0.00 -0.02 0.02 0.01 0.01 -0.21 -0.04 0.11 -0.01 3 6 -0.01 -0.00 0.01 0.01 -0.00 -0.22 -0.05 0.14 0.06 4 6 0.01 0.00 -0.03 -0.01 -0.01 -0.16 -0.10 0.05 0.07 5 6 0.01 0.01 -0.05 -0.03 -0.01 0.07 -0.05 -0.06 0.01 6 6 -0.01 0.02 -0.00 -0.02 0.01 0.24 0.07 -0.09 -0.07 7 6 -0.03 0.02 0.05 0.01 0.01 0.12 0.12 0.01 -0.01 8 6 -0.02 0.00 0.05 0.03 0.01 -0.11 0.05 0.13 0.07 9 1 -0.03 0.01 0.10 0.05 0.03 -0.17 0.09 0.20 0.10 10 1 -0.05 0.02 0.09 0.01 0.03 0.24 0.22 -0.00 -0.04 11 1 -0.02 0.03 -0.01 -0.04 0.01 0.45 0.12 -0.17 -0.16 12 1 0.02 0.02 -0.09 -0.05 -0.02 0.14 -0.10 -0.14 -0.01 13 1 0.03 -0.00 -0.06 -0.02 -0.02 -0.25 -0.20 0.07 0.10 14 8 0.00 -0.06 0.34 -0.01 -0.01 -0.06 0.05 0.13 -0.14 15 1 -0.00 -0.04 0.24 -0.01 -0.02 0.11 0.09 0.03 -0.03 16 6 -0.01 -0.01 -0.19 0.01 0.00 0.07 -0.04 -0.11 0.02 17 8 0.00 -0.03 -0.02 0.00 -0.03 0.34 0.04 -0.12 0.18 18 6 -0.00 -0.00 -0.18 0.01 0.01 0.06 -0.06 -0.13 -0.12 19 6 -0.01 0.01 -0.08 0.00 0.01 0.07 0.03 -0.13 -0.12 20 6 0.01 0.03 0.12 -0.00 0.00 0.02 0.10 -0.01 0.02 21 6 0.03 0.02 0.20 -0.01 -0.01 -0.05 0.07 0.08 0.13 22 6 0.03 0.01 0.05 -0.01 -0.01 -0.05 -0.05 0.06 0.00 23 6 0.01 -0.00 -0.14 -0.00 0.00 0.01 -0.11 -0.06 -0.12 24 1 0.01 -0.01 -0.22 -0.00 0.00 0.01 -0.20 -0.07 -0.16 25 1 0.04 0.00 0.10 -0.02 -0.02 -0.11 -0.09 0.13 0.03 26 1 0.05 0.04 0.37 -0.02 -0.01 -0.09 0.12 0.17 0.28 27 1 0.02 0.04 0.23 0.00 0.01 0.04 0.19 0.00 0.07 28 1 -0.02 0.02 -0.11 0.00 0.02 0.11 0.06 -0.19 -0.18 29 1 -0.02 0.05 -0.52 0.04 0.05 -0.40 -0.16 -0.00 0.05 7 8 9 A A A Frequencies -- 206.8278 223.9316 237.7074 Red. masses -- 5.2188 5.1811 6.5046 Frc consts -- 0.1315 0.1531 0.2165 IR Inten -- 0.5949 1.5247 0.9640 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.20 -0.03 -0.01 0.28 0.02 -0.12 -0.04 2 6 0.02 -0.06 0.05 -0.01 0.04 0.10 0.08 -0.07 -0.02 3 6 0.04 -0.10 0.00 0.01 0.05 -0.18 0.14 -0.04 0.01 4 6 0.07 -0.05 -0.01 -0.01 0.01 -0.22 0.21 0.03 0.02 5 6 0.04 0.03 0.00 -0.01 -0.03 -0.01 0.20 0.10 0.02 6 6 -0.04 0.04 0.02 0.01 -0.01 0.20 0.17 0.10 0.01 7 6 -0.08 -0.02 -0.01 0.07 0.01 -0.01 0.12 0.03 0.01 8 6 -0.03 -0.10 -0.02 0.07 0.04 -0.22 0.14 -0.04 0.01 9 1 -0.07 -0.15 -0.04 0.10 0.06 -0.31 0.12 -0.05 0.01 10 1 -0.14 -0.02 -0.01 0.11 0.01 0.05 0.05 0.03 -0.00 11 1 -0.07 0.10 0.04 -0.00 -0.01 0.48 0.14 0.15 0.01 12 1 0.08 0.09 0.00 -0.05 -0.06 0.05 0.22 0.12 0.02 13 1 0.13 -0.05 -0.01 -0.04 0.00 -0.30 0.30 0.03 0.03 14 8 -0.05 -0.04 -0.13 -0.01 0.04 0.18 0.14 -0.08 -0.04 15 1 -0.07 0.01 0.00 -0.01 0.03 0.13 0.21 -0.14 -0.05 16 6 0.03 0.08 0.06 -0.02 -0.03 0.06 -0.08 -0.08 -0.02 17 8 0.01 0.07 0.19 0.02 -0.01 -0.14 -0.11 -0.06 -0.01 18 6 0.02 0.09 -0.20 -0.04 -0.06 -0.03 -0.14 -0.02 0.00 19 6 -0.07 0.09 -0.20 -0.00 -0.06 -0.05 -0.16 -0.01 -0.00 20 6 -0.10 0.02 0.01 0.03 -0.01 -0.01 -0.15 0.04 0.00 21 6 -0.02 -0.04 0.18 0.01 0.03 0.05 -0.18 0.10 0.02 22 6 0.05 -0.05 0.00 -0.04 0.02 0.01 -0.20 0.10 0.02 23 6 0.07 0.02 -0.20 -0.06 -0.03 -0.05 -0.21 0.05 0.01 24 1 0.14 0.02 -0.26 -0.10 -0.04 -0.06 -0.28 0.04 0.01 25 1 0.11 -0.11 0.07 -0.05 0.05 0.03 -0.21 0.11 0.03 26 1 -0.02 -0.08 0.43 0.04 0.07 0.12 -0.17 0.13 0.03 27 1 -0.18 0.02 0.07 0.06 -0.01 -0.01 -0.09 0.04 -0.00 28 1 -0.11 0.14 -0.27 0.01 -0.10 -0.08 -0.15 -0.02 0.00 29 1 0.10 -0.01 0.28 -0.06 -0.01 0.32 0.03 -0.11 -0.05 10 11 12 A A A Frequencies -- 335.7255 362.6575 411.6148 Red. masses -- 5.1475 8.3030 2.8375 Frc consts -- 0.3418 0.6434 0.2833 IR Inten -- 7.1539 4.0695 0.3457 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.17 0.06 0.12 0.09 -0.02 -0.00 0.00 0.00 2 6 0.04 -0.05 0.01 0.10 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.07 0.12 -0.03 -0.00 -0.04 0.01 -0.00 0.00 0.00 4 6 -0.14 0.05 -0.02 -0.06 -0.10 0.01 -0.03 0.03 0.20 5 6 -0.11 -0.06 -0.01 -0.09 -0.10 -0.03 0.03 -0.02 -0.20 6 6 -0.03 -0.08 -0.00 -0.18 -0.08 -0.01 0.00 0.00 -0.00 7 6 0.03 0.02 0.01 -0.16 -0.05 0.00 -0.02 0.03 0.20 8 6 -0.03 0.13 -0.02 -0.12 -0.06 -0.02 0.03 -0.02 -0.20 9 1 0.01 0.18 -0.01 -0.16 -0.13 -0.06 0.07 -0.07 -0.47 10 1 0.13 0.01 0.03 -0.13 -0.06 0.01 -0.05 0.06 0.42 11 1 0.00 -0.14 -0.00 -0.19 -0.06 -0.00 0.01 -0.00 -0.01 12 1 -0.16 -0.13 0.00 -0.05 -0.05 -0.06 0.06 -0.06 -0.44 13 1 -0.24 0.07 -0.02 -0.11 -0.10 0.00 -0.06 0.06 0.45 14 8 0.30 -0.08 0.02 0.29 0.02 0.01 -0.00 0.00 -0.00 15 1 0.44 -0.26 0.02 0.31 -0.03 -0.02 0.00 -0.00 0.01 16 6 -0.02 -0.08 -0.00 0.14 0.08 0.01 -0.01 0.00 -0.00 17 8 -0.14 -0.06 0.01 0.43 0.08 -0.02 -0.02 0.00 0.00 18 6 0.06 0.13 -0.04 -0.05 -0.06 0.03 -0.00 -0.00 -0.00 19 6 -0.02 0.15 0.01 -0.11 -0.06 0.01 0.00 -0.00 -0.01 20 6 -0.09 0.04 0.01 -0.08 0.02 -0.01 0.01 -0.00 0.01 21 6 -0.05 -0.04 -0.01 -0.13 0.11 0.02 0.01 -0.00 -0.00 22 6 0.06 -0.02 0.01 -0.13 0.11 0.01 -0.00 -0.01 -0.01 23 6 0.11 0.09 -0.01 -0.14 0.02 0.00 0.00 -0.00 0.01 24 1 0.20 0.10 -0.01 -0.26 0.01 0.01 0.01 -0.00 0.03 25 1 0.12 -0.10 0.04 -0.14 0.12 0.01 -0.00 -0.00 -0.03 26 1 -0.08 -0.11 -0.03 -0.11 0.15 0.03 0.01 -0.00 -0.00 27 1 -0.18 0.04 0.02 0.01 0.02 -0.04 0.01 0.00 0.03 28 1 -0.07 0.24 0.04 -0.10 -0.06 0.02 0.00 -0.01 -0.03 29 1 0.03 -0.17 0.05 0.20 0.08 -0.01 0.01 -0.00 0.04 13 14 15 A A A Frequencies -- 412.8189 435.3942 456.6904 Red. masses -- 2.8388 4.0175 4.3174 Frc consts -- 0.2850 0.4487 0.5305 IR Inten -- 0.7953 0.8076 15.1585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.07 0.02 -0.02 -0.01 0.05 -0.11 2 6 0.00 0.00 0.01 -0.02 0.07 0.13 0.01 0.08 0.05 3 6 0.00 -0.00 0.01 0.00 -0.01 0.20 0.01 -0.01 0.18 4 6 0.00 -0.01 -0.02 0.05 -0.05 -0.05 0.03 -0.06 -0.03 5 6 -0.00 -0.00 0.01 0.04 -0.02 -0.09 0.02 -0.03 -0.07 6 6 -0.01 -0.00 0.01 -0.04 0.02 0.15 -0.07 0.00 0.11 7 6 -0.00 -0.00 -0.02 -0.02 -0.03 -0.09 -0.04 -0.03 -0.08 8 6 -0.00 -0.00 0.01 -0.00 -0.06 -0.06 -0.02 -0.05 -0.03 9 1 -0.01 -0.01 0.02 -0.01 -0.13 -0.22 -0.03 -0.12 -0.17 10 1 0.00 -0.01 -0.04 -0.02 -0.05 -0.25 -0.03 -0.05 -0.24 11 1 -0.01 0.00 0.02 -0.08 0.07 0.31 -0.09 0.04 0.23 12 1 -0.00 0.00 0.02 0.08 -0.00 -0.24 0.07 -0.01 -0.22 13 1 0.01 -0.01 -0.04 0.09 -0.07 -0.20 0.06 -0.08 -0.18 14 8 0.01 0.01 -0.00 0.03 0.11 -0.05 0.14 0.08 -0.02 15 1 0.02 -0.00 0.00 0.06 0.04 -0.04 0.25 -0.04 -0.11 16 6 0.00 -0.00 -0.01 -0.02 -0.06 -0.13 -0.05 0.04 0.06 17 8 0.00 -0.00 -0.00 0.01 -0.08 0.06 -0.18 0.07 -0.01 18 6 0.00 0.00 -0.00 -0.01 -0.01 -0.20 -0.01 0.02 0.22 19 6 -0.03 -0.02 -0.19 0.01 0.04 0.07 0.03 -0.03 -0.04 20 6 0.02 0.03 0.20 -0.00 0.02 0.08 0.04 -0.03 -0.10 21 6 -0.01 -0.00 -0.01 -0.03 -0.02 -0.15 0.08 -0.01 0.14 22 6 -0.03 -0.02 -0.20 0.03 0.02 0.10 -0.00 -0.05 -0.09 23 6 0.03 0.03 0.21 0.03 0.03 0.04 -0.01 -0.05 -0.04 24 1 0.06 0.06 0.46 0.06 0.05 0.18 -0.01 -0.07 -0.24 25 1 -0.06 -0.06 -0.43 0.07 0.02 0.27 -0.05 -0.04 -0.27 26 1 -0.01 -0.00 -0.02 -0.06 -0.06 -0.32 0.11 0.03 0.29 27 1 0.05 0.06 0.43 0.00 0.04 0.22 0.00 -0.06 -0.28 28 1 -0.07 -0.06 -0.47 0.01 0.09 0.25 0.04 -0.10 -0.21 29 1 -0.02 -0.00 0.03 -0.16 0.01 0.01 -0.02 0.04 -0.09 16 17 18 A A A Frequencies -- 496.3334 507.7782 620.2182 Red. masses -- 4.9348 5.7873 7.2028 Frc consts -- 0.7162 0.8792 1.6324 IR Inten -- 14.2439 17.2136 61.5871 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.07 0.10 0.02 0.01 0.26 -0.01 -0.00 2 6 -0.02 -0.15 0.06 0.00 -0.16 0.03 0.24 0.02 0.00 3 6 -0.10 0.08 0.20 -0.08 0.05 0.08 0.18 0.09 0.05 4 6 -0.07 0.11 -0.02 -0.07 0.08 -0.02 0.01 -0.13 0.04 5 6 -0.02 0.02 -0.11 -0.04 0.02 -0.04 -0.05 -0.10 -0.01 6 6 0.06 0.03 0.15 0.04 0.01 0.06 -0.20 -0.07 0.01 7 6 0.10 0.02 -0.08 0.06 0.01 -0.04 -0.03 0.19 -0.05 8 6 0.03 0.09 -0.02 0.01 0.07 0.01 0.01 0.17 0.00 9 1 0.12 0.15 -0.21 0.08 0.14 -0.08 -0.08 0.02 -0.06 10 1 0.15 -0.01 -0.29 0.10 -0.00 -0.14 0.18 0.17 -0.10 11 1 0.07 -0.01 0.26 0.06 -0.03 0.09 -0.16 -0.17 0.00 12 1 -0.05 -0.09 -0.32 -0.07 -0.06 -0.12 0.07 0.04 -0.10 13 1 -0.06 0.09 -0.20 -0.07 0.07 -0.11 -0.17 -0.12 -0.05 14 8 -0.16 -0.15 -0.05 0.06 -0.21 -0.04 -0.15 0.01 0.00 15 1 -0.29 0.02 -0.09 0.06 -0.13 -0.02 -0.23 0.19 0.03 16 6 0.07 -0.04 0.02 -0.05 0.23 -0.04 0.18 -0.01 -0.01 17 8 0.18 -0.07 -0.01 -0.07 0.27 0.06 -0.21 -0.01 0.00 18 6 0.07 0.03 0.12 -0.13 -0.06 -0.13 0.13 -0.06 -0.04 19 6 -0.04 0.03 -0.01 0.03 -0.10 -0.01 0.03 -0.13 -0.01 20 6 -0.07 0.01 -0.05 0.11 -0.02 0.06 -0.00 -0.18 0.04 21 6 -0.06 0.04 0.09 0.10 -0.04 -0.10 -0.15 0.04 -0.01 22 6 -0.00 0.03 -0.06 -0.04 -0.05 0.07 -0.08 0.06 0.02 23 6 0.03 0.06 -0.01 -0.10 -0.14 0.03 -0.02 0.11 -0.03 24 1 -0.01 0.05 -0.11 -0.07 -0.12 0.17 -0.15 0.11 0.04 25 1 0.02 -0.04 -0.19 -0.10 0.09 0.22 0.01 -0.04 0.10 26 1 -0.07 0.02 0.15 0.12 0.02 -0.16 -0.09 0.16 -0.02 27 1 -0.08 -0.00 -0.17 0.15 0.00 0.22 0.14 -0.16 0.10 28 1 -0.09 0.07 -0.11 0.15 -0.21 0.14 -0.03 -0.02 0.04 29 1 0.07 -0.07 -0.08 0.40 0.02 0.02 0.18 -0.02 0.01 19 20 21 A A A Frequencies -- 633.6843 634.2363 682.5277 Red. masses -- 6.4312 6.4582 4.7540 Frc consts -- 1.5215 1.5306 1.3048 IR Inten -- 0.2169 11.7177 0.9374 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.06 -0.01 -0.00 0.01 0.00 -0.04 2 6 0.00 -0.00 -0.01 0.07 0.00 0.02 0.01 -0.05 0.36 3 6 0.05 -0.09 0.02 0.01 0.12 -0.02 0.01 0.01 0.01 4 6 -0.09 -0.21 0.01 0.10 0.17 -0.00 0.01 -0.01 -0.13 5 6 -0.24 0.07 -0.04 0.23 -0.11 0.04 -0.03 0.01 0.11 6 6 -0.05 0.09 -0.02 -0.02 -0.12 0.01 0.01 -0.03 -0.14 7 6 0.09 0.24 -0.02 -0.10 -0.18 0.01 -0.00 0.04 0.11 8 6 0.22 -0.06 0.03 -0.22 0.12 -0.04 0.02 0.01 -0.14 9 1 0.14 -0.17 0.04 -0.17 0.18 -0.05 0.00 0.03 -0.01 10 1 -0.02 0.25 -0.04 0.08 -0.19 0.02 -0.02 0.09 0.45 11 1 0.08 -0.18 0.04 -0.13 0.13 -0.04 0.01 -0.04 -0.07 12 1 -0.16 0.17 -0.05 0.19 -0.16 0.03 -0.08 0.05 0.45 13 1 0.02 -0.22 0.03 -0.08 0.18 -0.03 -0.03 0.01 0.00 14 8 0.01 -0.01 0.00 -0.05 0.01 -0.01 -0.01 -0.01 -0.09 15 1 0.02 -0.02 -0.00 -0.08 0.06 0.00 -0.01 0.01 -0.11 16 6 0.00 -0.01 -0.00 0.05 0.00 -0.01 0.00 0.03 -0.24 17 8 -0.02 -0.01 0.00 -0.08 -0.01 0.01 -0.00 0.00 0.07 18 6 -0.04 -0.09 0.02 -0.01 -0.11 0.02 0.00 -0.01 -0.01 19 6 -0.21 -0.06 0.03 -0.22 -0.10 0.04 0.01 -0.01 0.10 20 6 -0.09 0.23 -0.02 -0.09 0.20 -0.01 -0.00 -0.03 -0.08 21 6 0.04 0.09 -0.02 0.01 0.11 -0.02 0.01 0.02 0.10 22 6 0.23 0.07 -0.04 0.23 0.09 -0.04 -0.02 -0.01 -0.08 23 6 0.08 -0.20 0.01 0.08 -0.19 0.01 0.00 0.01 0.10 24 1 -0.03 -0.21 0.04 -0.07 -0.20 0.04 -0.02 -0.00 0.01 25 1 0.16 0.17 -0.04 0.18 0.17 -0.03 -0.06 -0.04 -0.31 26 1 -0.08 -0.17 0.05 -0.11 -0.14 0.05 0.02 0.03 0.07 27 1 0.03 0.23 -0.03 0.07 0.21 -0.02 -0.02 -0.06 -0.31 28 1 -0.13 -0.16 0.05 -0.15 -0.18 0.06 0.00 -0.02 0.03 29 1 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.11 22 23 24 A A A Frequencies -- 696.4966 701.1228 703.2382 Red. masses -- 6.2428 1.6798 1.6125 Frc consts -- 1.7843 0.4865 0.4699 IR Inten -- 10.4973 85.9466 7.2485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 2 6 0.08 -0.02 -0.03 -0.00 -0.00 0.03 -0.00 0.01 -0.07 3 6 0.15 0.08 0.01 0.01 -0.01 -0.09 -0.01 0.00 0.03 4 6 0.09 -0.10 0.04 -0.01 0.01 0.06 0.00 -0.00 -0.01 5 6 0.09 -0.12 0.02 0.01 -0.01 -0.12 -0.00 0.01 0.04 6 6 -0.16 -0.08 0.01 -0.01 0.01 0.05 0.00 0.00 -0.00 7 6 -0.02 0.16 -0.04 0.01 -0.02 -0.12 -0.01 -0.00 0.04 8 6 -0.02 0.17 -0.01 -0.01 0.00 0.05 -0.00 -0.01 -0.00 9 1 -0.11 0.04 -0.02 -0.06 0.07 0.46 0.03 -0.04 -0.23 10 1 0.21 0.14 -0.05 -0.03 0.02 0.18 0.02 -0.03 -0.17 11 1 -0.16 -0.09 -0.02 -0.07 0.07 0.52 0.04 -0.03 -0.27 12 1 0.22 0.04 -0.04 -0.02 0.02 0.16 0.02 -0.02 -0.16 13 1 -0.07 -0.09 -0.02 -0.06 0.05 0.44 0.03 -0.03 -0.22 14 8 -0.06 -0.03 0.01 0.00 0.00 -0.01 -0.00 0.00 0.02 15 1 -0.16 0.13 0.05 0.00 -0.00 -0.01 0.00 -0.00 0.04 16 6 -0.10 -0.02 -0.03 0.00 0.00 -0.01 -0.00 -0.00 0.02 17 8 0.12 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 18 6 -0.19 0.10 0.01 -0.00 -0.01 -0.04 -0.01 -0.01 -0.08 19 6 0.03 0.22 -0.01 0.00 -0.00 0.04 0.01 0.01 0.05 20 6 0.03 0.19 -0.05 -0.01 -0.01 -0.06 -0.02 -0.02 -0.11 21 6 0.20 -0.10 0.01 0.00 0.01 0.04 0.01 0.01 0.05 22 6 -0.12 -0.15 0.02 -0.01 -0.01 -0.06 -0.01 -0.01 -0.11 23 6 -0.11 -0.11 0.06 0.01 0.01 0.04 0.01 0.01 0.06 24 1 0.10 -0.10 -0.03 0.02 0.03 0.20 0.05 0.05 0.42 25 1 -0.27 0.05 -0.07 0.00 0.01 0.03 0.02 0.02 0.15 26 1 0.19 -0.12 -0.03 0.03 0.04 0.24 0.07 0.07 0.50 27 1 -0.27 0.17 -0.09 0.01 0.00 0.04 0.03 0.02 0.17 28 1 0.14 0.07 -0.04 0.02 0.03 0.21 0.06 0.07 0.44 29 1 -0.03 -0.12 0.10 -0.00 0.02 -0.15 0.01 -0.01 0.05 25 26 27 A A A Frequencies -- 724.1318 775.5401 801.9419 Red. masses -- 2.0883 1.2796 3.9409 Frc consts -- 0.6452 0.4535 1.4932 IR Inten -- 36.9290 134.1095 15.8738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.07 -0.00 0.01 -0.08 0.16 0.01 -0.03 2 6 0.00 -0.02 0.12 -0.00 0.00 -0.04 0.12 0.02 0.13 3 6 0.00 0.01 0.04 -0.01 0.01 0.07 -0.00 -0.03 -0.15 4 6 0.01 -0.01 -0.04 0.01 -0.00 -0.04 -0.09 0.08 0.02 5 6 -0.00 -0.00 0.03 0.00 -0.00 -0.01 -0.11 0.07 -0.03 6 6 -0.00 -0.01 -0.05 0.01 -0.01 -0.05 0.07 0.04 0.08 7 6 -0.00 0.02 0.03 0.00 0.00 -0.01 -0.01 -0.12 0.02 8 6 0.01 0.01 -0.06 0.00 0.00 -0.03 -0.01 -0.08 0.07 9 1 -0.00 0.02 0.04 -0.02 -0.00 0.04 0.04 -0.05 -0.02 10 1 -0.01 0.04 0.20 -0.02 0.03 0.24 -0.10 -0.15 -0.35 11 1 -0.02 -0.00 0.05 -0.03 0.03 0.23 0.12 -0.02 -0.28 12 1 -0.02 0.02 0.17 -0.04 0.03 0.27 -0.17 -0.09 -0.28 13 1 -0.01 -0.00 0.01 -0.01 0.01 0.07 -0.05 0.08 0.07 14 8 -0.00 0.00 -0.04 -0.00 -0.01 0.02 -0.03 0.08 -0.01 15 1 -0.01 0.03 -0.21 -0.00 -0.01 0.10 -0.05 0.11 0.03 16 6 -0.00 -0.03 0.19 0.00 0.00 -0.02 0.11 -0.03 -0.12 17 8 0.01 -0.00 -0.05 0.00 -0.00 0.01 -0.05 -0.07 0.02 18 6 -0.01 0.01 0.04 0.01 0.01 0.05 -0.00 0.03 0.12 19 6 -0.01 0.01 -0.09 -0.00 -0.00 -0.02 -0.00 0.07 -0.05 20 6 0.00 0.02 0.02 -0.00 0.00 -0.00 -0.01 0.10 -0.02 21 6 0.00 -0.02 -0.08 -0.01 -0.00 -0.04 0.06 -0.04 -0.06 22 6 -0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.09 -0.06 0.02 23 6 -0.01 -0.01 -0.07 -0.00 -0.00 -0.03 -0.08 -0.07 -0.01 24 1 0.03 0.02 0.14 0.00 0.01 0.04 -0.04 -0.07 -0.05 25 1 0.05 0.05 0.40 0.03 0.02 0.19 -0.14 0.08 0.24 26 1 0.05 0.02 0.25 0.02 0.02 0.17 0.10 0.01 0.24 27 1 0.03 0.08 0.44 0.02 0.03 0.19 -0.08 0.14 0.29 28 1 0.02 0.06 0.18 0.02 -0.01 0.04 0.04 0.03 0.02 29 1 -0.00 0.07 -0.54 -0.00 -0.13 0.80 0.11 -0.03 0.21 28 29 30 A A A Frequencies -- 807.4258 836.4561 855.1223 Red. masses -- 3.0796 2.8821 1.2552 Frc consts -- 1.1829 1.1881 0.5408 IR Inten -- 2.7104 3.5579 0.7360 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.03 0.00 0.05 -0.20 0.01 -0.00 -0.01 2 6 0.10 0.03 -0.12 0.00 -0.02 0.15 0.00 -0.00 0.01 3 6 -0.03 0.02 0.17 0.01 -0.02 -0.10 0.00 0.00 -0.00 4 6 -0.05 0.05 -0.06 -0.01 0.00 0.00 -0.01 0.01 0.07 5 6 -0.07 0.05 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.07 6 6 0.06 0.01 -0.08 -0.00 0.00 0.05 -0.00 0.00 0.01 7 6 -0.01 -0.09 0.01 0.00 0.01 0.01 0.01 -0.01 -0.06 8 6 0.01 -0.07 -0.04 -0.01 0.01 0.03 0.01 -0.02 -0.08 9 1 0.03 -0.03 -0.01 -0.01 -0.00 -0.00 -0.07 0.07 0.51 10 1 -0.16 -0.03 0.36 0.04 -0.03 -0.23 -0.07 0.05 0.43 11 1 -0.00 0.07 0.36 0.04 -0.04 -0.20 0.01 -0.01 -0.06 12 1 -0.18 0.00 0.32 0.00 -0.02 -0.10 0.06 -0.06 -0.50 13 1 -0.02 0.05 -0.06 -0.02 0.02 0.14 0.05 -0.05 -0.46 14 8 -0.03 0.05 0.03 0.00 -0.00 -0.02 0.00 0.00 -0.00 15 1 -0.06 0.10 -0.01 0.01 -0.01 -0.08 -0.00 0.00 -0.00 16 6 0.09 -0.04 0.10 0.00 -0.03 0.23 0.00 0.00 0.00 17 8 -0.04 -0.04 -0.03 -0.01 0.00 -0.05 -0.00 0.00 0.00 18 6 -0.03 -0.01 -0.13 -0.02 -0.02 -0.16 0.00 -0.00 -0.00 19 6 0.00 0.05 0.03 0.01 0.01 0.04 0.00 0.00 0.02 20 6 -0.00 0.07 -0.00 -0.00 0.01 0.02 0.00 0.00 0.01 21 6 0.05 -0.01 0.06 0.01 0.01 0.07 -0.00 -0.00 -0.00 22 6 -0.06 -0.04 0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.01 23 6 -0.04 -0.04 0.05 0.01 0.00 0.01 -0.00 -0.00 -0.01 24 1 -0.02 -0.04 0.05 0.03 0.03 0.19 0.01 0.01 0.09 25 1 -0.15 0.00 -0.26 -0.01 -0.03 -0.18 0.01 0.01 0.10 26 1 0.00 -0.06 -0.29 -0.05 -0.06 -0.32 0.00 0.00 0.01 27 1 -0.13 0.03 -0.30 -0.06 -0.04 -0.35 -0.02 -0.01 -0.09 28 1 0.02 0.02 0.01 0.01 0.00 0.01 -0.01 -0.02 -0.10 29 1 0.13 0.03 -0.23 0.01 -0.08 0.61 -0.01 -0.02 0.08 31 32 33 A A A Frequencies -- 857.8728 933.7410 950.1295 Red. masses -- 1.2560 5.2849 1.4746 Frc consts -- 0.5446 2.7148 0.7843 IR Inten -- 0.8994 0.1712 1.6912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.43 0.06 -0.01 -0.02 -0.02 2 6 0.00 0.00 -0.01 -0.16 0.01 0.00 0.01 -0.01 0.04 3 6 -0.00 0.00 0.01 -0.06 -0.04 -0.01 0.02 -0.01 -0.08 4 6 0.00 -0.00 -0.01 0.02 -0.02 0.03 -0.02 0.01 0.09 5 6 0.00 -0.00 -0.01 0.08 -0.04 0.02 -0.01 0.00 0.01 6 6 0.00 -0.00 -0.00 -0.02 -0.02 -0.03 0.02 -0.01 -0.10 7 6 -0.00 0.00 0.01 0.01 0.07 -0.02 0.00 -0.01 -0.02 8 6 -0.00 0.00 0.01 -0.01 0.05 0.02 -0.02 0.01 0.11 9 1 0.02 -0.01 -0.10 0.05 0.08 -0.15 0.07 -0.10 -0.56 10 1 0.01 -0.01 -0.08 0.08 0.09 0.09 -0.02 0.01 0.12 11 1 -0.00 0.00 0.02 -0.05 0.02 0.15 -0.07 0.07 0.56 12 1 -0.01 0.01 0.10 0.13 0.02 -0.01 -0.00 -0.01 -0.05 13 1 -0.01 0.01 0.08 0.06 -0.05 -0.14 0.06 -0.06 -0.53 14 8 0.00 -0.00 -0.00 0.04 -0.17 -0.02 -0.00 0.02 -0.00 15 1 -0.00 0.00 0.00 0.20 -0.42 -0.02 -0.01 0.03 -0.01 16 6 0.00 0.00 -0.01 0.17 -0.09 -0.01 -0.02 0.00 -0.00 17 8 -0.00 -0.00 0.00 -0.08 -0.14 -0.02 0.01 0.01 0.00 18 6 0.00 0.00 0.01 0.08 -0.04 -0.01 -0.01 0.00 0.01 19 6 0.01 0.02 0.08 0.01 0.05 0.01 -0.00 -0.00 -0.01 20 6 0.01 0.01 0.06 -0.02 0.09 -0.02 0.00 -0.01 0.01 21 6 -0.00 -0.00 -0.01 0.03 -0.02 -0.02 -0.00 0.00 0.01 22 6 -0.01 -0.01 -0.07 -0.08 -0.05 0.02 0.01 0.00 -0.00 23 6 -0.01 -0.01 -0.07 -0.03 -0.02 0.02 0.00 0.00 -0.01 24 1 0.05 0.05 0.43 -0.07 -0.04 -0.09 0.01 0.01 0.05 25 1 0.07 0.07 0.52 -0.14 0.02 -0.02 0.02 -0.00 0.01 26 1 0.01 0.01 0.09 0.04 0.00 0.10 -0.01 -0.01 -0.05 27 1 -0.06 -0.06 -0.42 -0.10 0.10 0.07 0.00 -0.01 -0.02 28 1 -0.07 -0.07 -0.51 -0.04 0.09 -0.11 0.01 0.00 0.06 29 1 -0.01 0.02 -0.08 0.01 0.45 0.00 0.01 -0.03 0.01 34 35 36 A A A Frequencies -- 953.0229 991.8179 993.8122 Red. masses -- 1.4785 1.3819 1.3816 Frc consts -- 0.7912 0.8009 0.8040 IR Inten -- 2.2320 0.8610 1.2022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.02 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 4 6 0.00 -0.00 -0.01 0.01 -0.02 -0.09 0.00 -0.00 -0.01 5 6 0.01 -0.00 0.00 -0.01 0.01 0.08 -0.00 0.00 0.01 6 6 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 7 6 0.00 0.01 -0.00 0.02 -0.01 -0.10 0.00 -0.00 -0.01 8 6 0.00 0.00 -0.01 -0.02 0.02 0.08 -0.00 0.00 0.01 9 1 -0.00 0.02 0.05 0.05 -0.06 -0.43 0.00 -0.01 -0.04 10 1 0.01 0.01 -0.00 -0.07 0.08 0.55 -0.01 0.01 0.04 11 1 0.00 -0.00 -0.05 0.02 -0.02 -0.13 0.00 -0.00 -0.00 12 1 0.01 0.00 0.00 0.06 -0.06 -0.42 0.00 -0.01 -0.04 13 1 0.00 0.00 0.05 -0.05 0.05 0.49 -0.01 0.01 0.04 14 8 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.01 -0.03 0.02 -0.00 0.00 0.03 -0.00 0.01 -0.00 16 6 0.01 0.00 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.01 17 8 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.02 0.01 0.08 -0.00 0.00 -0.00 0.01 0.00 0.01 19 6 -0.02 -0.01 -0.11 -0.00 -0.00 -0.01 0.02 0.02 0.07 20 6 0.00 0.01 0.03 0.00 -0.00 0.01 -0.02 -0.01 -0.10 21 6 0.02 0.01 0.09 -0.00 -0.00 -0.00 0.00 0.01 0.04 22 6 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 0.07 23 6 -0.02 -0.01 -0.08 0.00 0.00 0.01 -0.02 -0.02 -0.10 24 1 0.04 0.06 0.48 -0.00 -0.00 -0.04 0.04 0.06 0.52 25 1 0.00 0.02 0.11 0.01 0.00 0.03 -0.04 -0.05 -0.35 26 1 -0.06 -0.07 -0.55 0.00 0.00 0.02 -0.04 -0.04 -0.23 27 1 -0.03 -0.02 -0.16 -0.00 -0.01 -0.05 0.06 0.08 0.57 28 1 0.07 0.11 0.59 0.00 0.00 0.03 -0.05 -0.06 -0.41 29 1 0.00 0.02 -0.01 0.01 0.00 -0.02 -0.01 -0.00 -0.01 37 38 39 A A A Frequencies -- 1011.4987 1012.9445 1014.2816 Red. masses -- 1.2648 1.2728 1.1747 Frc consts -- 0.7624 0.7694 0.7120 IR Inten -- 22.3102 17.6804 55.8589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.02 3 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 4 6 0.01 0.00 -0.04 0.00 0.00 -0.02 -0.00 0.01 0.01 5 6 -0.01 0.01 0.08 -0.01 0.01 0.03 0.00 -0.00 -0.03 6 6 0.00 -0.01 -0.08 0.00 -0.01 -0.03 -0.01 -0.00 0.03 7 6 -0.01 0.01 0.06 -0.00 0.00 0.03 0.00 -0.00 -0.02 8 6 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.01 -0.01 0.01 9 1 -0.01 0.03 0.18 -0.01 0.01 0.07 0.02 -0.02 -0.05 10 1 0.05 -0.05 -0.37 0.03 -0.02 -0.15 -0.02 0.02 0.12 11 1 -0.07 0.06 0.47 -0.03 0.02 0.20 0.01 -0.02 -0.17 12 1 0.07 -0.05 -0.46 0.02 -0.02 -0.20 -0.02 0.02 0.17 13 1 -0.04 0.04 0.27 -0.01 0.02 0.13 -0.00 0.00 -0.11 14 8 -0.00 0.00 -0.03 0.00 -0.01 0.02 -0.00 0.00 -0.05 15 1 0.01 -0.06 0.49 -0.01 0.05 -0.44 0.02 -0.10 0.80 16 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.02 17 8 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.03 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.01 -0.01 0.01 20 6 0.00 0.00 0.01 -0.01 -0.01 -0.05 -0.00 -0.00 -0.03 21 6 0.00 -0.00 -0.01 0.00 0.01 0.08 0.02 0.00 0.05 22 6 0.00 0.00 0.02 -0.01 -0.01 -0.08 -0.01 -0.01 -0.05 23 6 -0.00 0.00 -0.01 0.01 0.00 0.05 0.01 0.02 0.03 24 1 0.01 0.01 0.06 -0.02 -0.04 -0.32 -0.01 -0.01 -0.20 25 1 -0.02 -0.01 -0.09 0.07 0.06 0.47 0.04 0.04 0.28 26 1 0.01 0.01 0.08 -0.07 -0.05 -0.44 -0.03 -0.04 -0.27 27 1 -0.01 -0.01 -0.06 0.05 0.04 0.31 0.03 0.03 0.19 28 1 -0.00 0.01 0.03 -0.01 -0.03 -0.13 -0.02 -0.03 -0.09 29 1 -0.01 0.00 -0.04 -0.00 -0.00 0.04 0.00 0.01 -0.08 40 41 42 A A A Frequencies -- 1017.3737 1018.2753 1041.7439 Red. masses -- 5.8466 6.1231 3.0629 Frc consts -- 3.5654 3.7407 1.9584 IR Inten -- 5.8090 5.9657 35.7869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.01 0.01 0.00 -0.01 -0.08 -0.01 2 6 0.01 0.00 -0.01 0.02 0.00 -0.00 -0.05 -0.02 -0.00 3 6 0.04 0.01 0.00 0.00 -0.00 0.00 -0.06 -0.02 -0.01 4 6 0.03 0.35 -0.04 -0.01 -0.17 0.02 -0.04 0.04 -0.01 5 6 0.00 -0.01 0.00 -0.02 0.02 -0.00 0.10 -0.11 0.03 6 6 -0.30 -0.15 -0.02 0.15 0.07 0.01 0.04 0.02 0.00 7 6 0.00 0.01 -0.01 -0.00 -0.03 0.01 -0.02 0.14 -0.02 8 6 0.27 -0.19 0.07 -0.14 0.10 -0.04 0.01 -0.06 0.01 9 1 0.23 -0.29 0.03 -0.12 0.15 0.00 -0.09 -0.21 0.00 10 1 0.02 0.00 0.04 0.00 -0.03 -0.04 -0.22 0.16 -0.05 11 1 -0.31 -0.17 -0.03 0.15 0.08 0.05 0.05 0.03 -0.00 12 1 -0.01 -0.01 -0.01 -0.02 0.01 -0.03 -0.00 -0.26 0.03 13 1 -0.03 0.37 -0.02 0.02 -0.18 0.03 -0.20 0.05 -0.03 14 8 -0.00 -0.03 0.01 -0.00 -0.01 0.00 0.00 0.06 0.01 15 1 -0.02 0.03 -0.22 -0.00 0.01 -0.08 0.03 -0.02 -0.03 16 6 -0.04 -0.01 -0.01 0.01 -0.01 -0.00 0.07 0.01 0.00 17 8 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.04 0.01 18 6 -0.04 0.01 0.01 -0.02 0.01 -0.00 0.07 -0.02 -0.01 19 6 -0.13 -0.08 0.03 -0.28 -0.19 0.07 -0.02 -0.09 0.02 20 6 -0.00 -0.01 0.01 -0.00 0.03 -0.01 0.04 0.18 -0.03 21 6 0.14 -0.08 -0.02 0.31 -0.16 -0.02 -0.07 0.05 0.00 22 6 0.02 0.02 0.01 -0.02 -0.01 0.01 -0.14 -0.16 0.04 23 6 -0.01 0.17 -0.03 -0.02 0.35 -0.05 0.06 0.04 -0.02 24 1 -0.00 0.19 0.04 0.02 0.37 -0.02 0.36 0.06 -0.04 25 1 0.03 0.00 -0.06 -0.01 -0.00 -0.01 -0.01 -0.37 0.04 26 1 0.15 -0.10 0.04 0.32 -0.18 -0.03 -0.06 0.10 -0.01 27 1 -0.03 -0.03 -0.02 -0.02 0.02 0.03 0.35 0.21 -0.07 28 1 -0.11 -0.12 0.04 -0.25 -0.29 0.02 0.12 -0.29 0.01 29 1 0.02 0.04 0.05 -0.05 0.01 0.02 -0.01 -0.09 -0.01 43 44 45 A A A Frequencies -- 1047.0802 1075.0712 1098.7264 Red. masses -- 2.2636 2.9855 1.6432 Frc consts -- 1.4622 2.0330 1.1688 IR Inten -- 17.5400 91.3189 25.8916 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 -0.04 -0.15 -0.02 -0.05 0.02 0.00 2 6 0.00 -0.00 -0.00 -0.11 -0.05 -0.00 0.04 0.03 -0.00 3 6 -0.02 -0.01 -0.00 -0.13 -0.05 -0.02 0.07 0.01 0.01 4 6 -0.06 0.04 -0.01 0.04 -0.01 0.01 0.02 0.04 -0.00 5 6 0.09 -0.13 0.03 0.04 0.02 0.00 -0.06 0.02 -0.01 6 6 0.10 0.05 0.01 -0.08 -0.03 -0.01 0.03 -0.02 0.01 7 6 -0.05 0.15 -0.02 0.05 0.01 0.00 -0.00 0.01 -0.00 8 6 -0.01 -0.07 0.01 0.02 0.02 0.00 -0.04 -0.01 -0.00 9 1 -0.17 -0.29 0.03 0.13 0.17 -0.05 -0.19 -0.21 -0.00 10 1 -0.35 0.18 -0.08 0.27 -0.00 0.05 0.03 0.01 0.00 11 1 0.11 0.05 0.01 -0.09 -0.04 -0.01 0.11 -0.19 0.04 12 1 -0.08 -0.39 0.03 0.17 0.21 0.00 -0.15 -0.11 -0.01 13 1 -0.33 0.06 -0.04 0.30 -0.04 0.02 0.09 0.04 0.01 14 8 0.00 0.01 0.00 0.00 0.10 0.01 0.00 -0.06 -0.01 15 1 0.00 0.01 -0.01 0.06 -0.07 -0.02 -0.03 0.01 0.01 16 6 0.01 -0.00 0.00 0.17 0.03 0.01 0.01 0.00 0.01 17 8 -0.00 -0.00 0.00 -0.02 0.08 0.01 0.00 0.00 -0.00 18 6 -0.01 0.00 -0.00 0.16 -0.03 -0.03 0.01 0.04 -0.01 19 6 -0.01 0.05 -0.00 -0.05 0.02 0.01 -0.09 0.01 0.01 20 6 -0.04 -0.10 0.02 -0.04 -0.02 0.01 0.03 -0.06 0.01 21 6 0.07 -0.04 -0.00 0.10 -0.01 -0.01 0.03 0.07 -0.01 22 6 0.06 0.09 -0.02 -0.08 0.02 0.01 -0.06 -0.02 0.01 23 6 -0.05 -0.03 0.01 -0.02 -0.06 0.02 0.06 -0.07 -0.00 24 1 -0.28 -0.05 0.01 -0.22 -0.09 -0.01 0.42 -0.05 -0.03 25 1 -0.06 0.29 -0.01 -0.28 0.31 0.01 -0.17 0.13 -0.00 26 1 0.08 -0.05 -0.01 0.17 0.13 -0.04 0.19 0.40 -0.08 27 1 -0.26 -0.12 0.06 -0.21 -0.03 0.05 0.22 -0.06 -0.02 28 1 -0.12 0.21 -0.03 -0.24 0.28 -0.06 -0.28 0.27 0.00 29 1 -0.00 -0.01 -0.00 -0.13 -0.17 0.02 -0.39 0.02 0.01 46 47 48 A A A Frequencies -- 1107.3519 1125.1627 1182.0798 Red. masses -- 1.6064 2.1582 1.1286 Frc consts -- 1.1605 1.6098 0.9291 IR Inten -- 25.3983 8.3959 4.9881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.10 0.03 0.00 -0.00 0.00 0.00 2 6 0.00 0.02 0.01 -0.04 -0.07 -0.01 -0.00 0.00 0.00 3 6 -0.01 0.06 -0.01 -0.11 -0.07 -0.00 0.01 0.00 0.00 4 6 -0.07 -0.07 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 5 6 0.06 -0.02 0.01 0.03 -0.01 0.01 0.00 0.00 -0.00 6 6 -0.03 0.08 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 7 6 -0.02 -0.08 0.01 0.02 0.06 -0.00 -0.00 -0.00 -0.00 8 6 0.11 0.00 0.02 -0.03 0.01 -0.01 -0.00 0.00 -0.00 9 1 0.30 0.25 -0.01 0.05 0.15 0.02 0.00 0.00 0.00 10 1 -0.23 -0.07 -0.02 0.10 0.06 -0.00 -0.04 0.00 -0.01 11 1 -0.22 0.49 -0.09 0.04 -0.13 0.02 0.03 -0.05 0.01 12 1 0.19 0.14 0.01 0.05 0.02 0.01 0.02 0.03 -0.00 13 1 -0.47 -0.05 -0.05 0.25 -0.02 0.03 -0.02 0.00 -0.00 14 8 -0.00 -0.02 -0.00 0.00 0.10 0.01 0.00 -0.00 -0.00 15 1 -0.01 0.01 -0.02 0.04 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.01 -0.00 0.00 -0.05 -0.00 0.00 -0.01 0.00 0.00 17 8 0.00 -0.01 -0.00 0.00 -0.09 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.02 -0.00 -0.11 0.07 0.01 0.00 0.00 -0.00 19 6 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.00 -0.00 0.00 20 6 0.01 -0.04 0.00 0.02 -0.09 0.01 -0.04 -0.00 0.01 21 6 0.02 0.03 -0.01 0.00 0.04 -0.01 0.03 0.06 -0.01 22 6 -0.02 -0.01 0.01 0.02 0.02 -0.00 0.03 -0.05 0.00 23 6 0.03 -0.03 -0.00 0.04 -0.02 -0.01 -0.02 -0.00 0.00 24 1 0.22 -0.02 -0.02 0.45 0.01 -0.03 -0.25 -0.02 0.03 25 1 -0.08 0.07 -0.00 -0.02 0.07 -0.01 0.31 -0.46 0.02 26 1 0.10 0.20 -0.04 0.10 0.24 -0.05 0.29 0.59 -0.12 27 1 0.10 -0.04 -0.00 0.13 -0.08 0.00 -0.39 -0.02 0.05 28 1 -0.13 0.11 -0.01 -0.04 -0.05 -0.02 0.05 -0.07 0.00 29 1 0.02 -0.01 0.03 0.69 0.03 0.01 0.03 0.00 -0.00 49 50 51 A A A Frequencies -- 1183.9448 1201.6638 1205.3350 Red. masses -- 1.1273 1.1624 1.1553 Frc consts -- 0.9310 0.9889 0.9889 IR Inten -- 1.3811 29.7073 27.8893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.00 0.02 0.00 0.00 2 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.01 -0.00 3 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 -0.00 0.00 4 6 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.00 -0.01 5 6 -0.03 -0.05 0.00 0.00 -0.01 0.00 0.03 0.04 -0.00 6 6 -0.03 0.06 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 7 6 0.05 -0.00 0.01 -0.00 0.01 -0.00 0.05 0.00 0.01 8 6 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.04 -0.04 -0.00 9 1 -0.09 -0.12 0.01 0.05 0.07 -0.00 -0.30 -0.40 0.02 10 1 0.45 -0.03 0.06 -0.04 0.01 -0.01 0.54 -0.03 0.08 11 1 -0.27 0.58 -0.11 -0.01 0.01 -0.00 -0.01 0.03 -0.00 12 1 -0.30 -0.43 0.01 -0.02 -0.04 0.00 0.25 0.36 -0.01 13 1 0.22 -0.02 0.03 0.08 -0.01 0.01 -0.47 0.03 -0.06 14 8 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 15 1 -0.00 0.00 0.01 -0.02 0.04 0.01 0.02 -0.03 -0.01 16 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 17 8 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 18 6 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 19 6 0.00 -0.00 0.00 -0.05 0.05 0.00 -0.01 0.01 0.00 20 6 -0.00 -0.00 0.00 0.06 -0.00 -0.01 0.01 -0.00 -0.00 21 6 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 22 6 0.01 -0.00 -0.00 0.02 -0.04 0.00 0.01 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.04 -0.00 0.01 -0.01 0.00 0.00 24 1 -0.01 0.00 0.00 -0.45 -0.03 0.05 -0.04 -0.00 0.00 25 1 0.03 -0.04 0.00 0.21 -0.31 0.02 0.03 -0.04 0.00 26 1 0.02 0.05 -0.01 -0.02 -0.06 0.01 -0.00 -0.01 0.00 27 1 -0.04 -0.01 0.01 0.58 0.03 -0.08 0.08 -0.00 -0.01 28 1 0.02 -0.02 0.00 -0.31 0.42 -0.03 -0.03 0.04 -0.00 29 1 0.00 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 -0.01 52 53 54 A A A Frequencies -- 1242.1095 1300.1372 1315.7743 Red. masses -- 2.2398 3.3697 3.9807 Frc consts -- 2.0360 3.3560 4.0604 IR Inten -- 244.8694 203.9488 138.4023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.02 0.05 0.01 0.11 -0.05 -0.01 2 6 -0.07 -0.04 -0.00 0.22 0.06 0.01 -0.03 0.19 0.03 3 6 0.13 0.06 0.01 -0.19 -0.12 -0.01 -0.16 0.26 -0.05 4 6 0.03 0.00 0.00 -0.07 0.00 -0.01 0.11 -0.05 0.02 5 6 -0.05 0.01 -0.01 0.07 -0.01 0.01 -0.05 -0.13 0.01 6 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.05 0.10 -0.02 7 6 -0.02 -0.03 0.00 0.01 0.06 -0.01 0.14 -0.02 0.02 8 6 -0.00 0.01 -0.00 -0.02 -0.02 -0.00 -0.05 -0.13 0.01 9 1 -0.09 -0.12 0.02 0.11 0.17 0.00 -0.20 -0.33 0.02 10 1 -0.07 -0.03 -0.01 0.26 0.05 0.03 -0.32 0.01 -0.05 11 1 0.02 -0.01 0.00 -0.02 0.04 -0.01 0.07 -0.15 0.03 12 1 -0.14 -0.11 -0.01 0.17 0.13 0.01 0.26 0.31 0.00 13 1 -0.12 0.02 -0.01 0.17 -0.02 0.01 0.43 -0.07 0.06 14 8 0.00 0.03 0.00 0.03 -0.05 -0.01 -0.04 -0.09 -0.01 15 1 0.01 -0.02 0.00 -0.24 0.54 0.07 0.08 -0.11 -0.03 16 6 -0.16 0.02 0.00 -0.21 0.03 0.00 -0.03 -0.09 -0.01 17 8 0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.02 0.06 0.01 18 6 0.18 -0.10 -0.01 0.09 -0.16 0.01 -0.02 -0.04 0.01 19 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.02 -0.00 20 6 -0.02 0.05 -0.00 0.02 0.05 -0.01 0.01 0.00 -0.00 21 6 0.02 -0.01 -0.00 -0.01 -0.02 0.00 -0.00 -0.01 0.00 22 6 -0.07 -0.01 0.01 -0.06 0.02 0.00 -0.00 0.01 -0.00 23 6 0.05 -0.00 -0.01 0.07 0.02 -0.01 0.01 0.01 -0.00 24 1 -0.09 -0.02 0.00 0.07 0.02 -0.02 0.09 0.01 -0.01 25 1 -0.19 0.17 0.01 -0.06 0.03 0.01 0.03 -0.04 -0.00 26 1 0.04 0.05 -0.01 0.02 0.06 -0.01 0.01 0.02 -0.01 27 1 -0.13 0.05 0.02 -0.31 0.04 0.04 -0.02 0.00 0.00 28 1 -0.14 0.20 -0.02 -0.13 0.22 0.00 -0.06 0.09 -0.01 29 1 0.81 0.02 0.01 -0.24 0.06 0.00 0.23 -0.05 -0.01 55 56 57 A A A Frequencies -- 1325.7006 1337.9923 1355.0461 Red. masses -- 3.7680 4.9374 1.6245 Frc consts -- 3.9016 5.2078 1.7574 IR Inten -- 108.9894 289.4570 6.1643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.00 0.14 -0.06 -0.01 -0.00 0.01 0.00 2 6 0.08 -0.04 -0.00 -0.05 0.25 0.02 -0.00 -0.05 -0.01 3 6 -0.07 0.06 -0.01 0.00 -0.11 0.01 0.01 -0.00 0.00 4 6 0.04 -0.01 0.01 -0.14 -0.00 -0.02 0.07 0.01 0.01 5 6 -0.02 -0.05 0.00 0.09 0.10 0.00 -0.03 -0.02 -0.00 6 6 -0.02 0.05 -0.01 0.05 -0.12 0.02 -0.03 0.05 -0.01 7 6 0.06 0.00 0.01 -0.12 0.02 -0.02 0.03 0.00 0.00 8 6 -0.03 -0.06 0.00 0.07 0.09 -0.00 -0.04 -0.04 -0.00 9 1 0.01 0.00 0.01 -0.10 -0.15 0.01 0.14 0.21 -0.01 10 1 -0.05 0.01 -0.01 0.16 0.00 0.03 0.06 0.00 0.01 11 1 0.03 -0.06 0.01 -0.08 0.16 -0.03 0.06 -0.12 0.02 12 1 0.10 0.12 -0.00 -0.02 -0.07 0.01 -0.06 -0.07 -0.00 13 1 0.02 -0.01 0.00 0.33 -0.04 0.04 -0.26 0.03 -0.04 14 8 0.04 -0.02 -0.00 -0.07 -0.07 -0.00 0.00 0.03 0.00 15 1 -0.23 0.38 0.06 0.28 -0.38 -0.07 -0.00 -0.00 0.00 16 6 -0.05 0.11 0.02 -0.11 -0.17 -0.01 0.01 0.01 -0.00 17 8 -0.00 -0.11 -0.01 0.05 0.10 0.01 -0.00 0.01 0.00 18 6 0.15 0.24 -0.05 0.07 0.09 -0.02 -0.02 -0.05 0.01 19 6 0.05 -0.12 0.01 0.08 -0.11 0.00 0.08 -0.07 -0.00 20 6 -0.15 -0.02 0.02 -0.14 -0.00 0.02 -0.03 0.01 0.00 21 6 0.05 0.11 -0.02 0.06 0.12 -0.02 0.05 0.08 -0.02 22 6 0.06 -0.14 0.01 0.07 -0.11 0.00 0.03 -0.02 -0.00 23 6 -0.11 -0.03 0.02 -0.13 0.00 0.02 -0.11 0.02 0.01 24 1 -0.31 -0.05 0.03 0.18 0.03 -0.02 0.50 0.06 -0.07 25 1 -0.27 0.34 -0.00 -0.08 0.12 -0.00 0.17 -0.21 0.00 26 1 -0.05 -0.10 0.02 -0.07 -0.16 0.03 -0.12 -0.26 0.05 27 1 0.33 0.00 -0.05 0.12 0.01 -0.02 -0.22 0.01 0.03 28 1 0.16 -0.28 0.03 -0.16 0.23 -0.02 -0.30 0.47 -0.03 29 1 0.01 0.06 -0.00 0.17 -0.07 -0.00 -0.06 0.01 0.01 58 59 60 A A A Frequencies -- 1364.2161 1451.2105 1482.0161 Red. masses -- 1.6079 2.2798 2.1549 Frc consts -- 1.7631 2.8289 2.7885 IR Inten -- 71.3204 317.9229 23.1686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.12 -0.05 -0.01 -0.01 0.00 0.00 2 6 0.00 -0.10 -0.01 0.01 0.15 0.02 -0.00 -0.04 0.00 3 6 -0.00 0.07 -0.01 -0.03 0.03 -0.01 -0.03 0.08 -0.01 4 6 -0.08 -0.02 -0.01 -0.02 -0.04 0.00 -0.02 -0.05 0.00 5 6 0.01 0.00 0.00 0.07 0.06 0.00 0.07 0.04 0.00 6 6 0.04 -0.07 0.01 -0.00 0.02 -0.00 -0.03 0.06 -0.01 7 6 -0.01 -0.02 0.00 -0.09 -0.01 -0.01 -0.07 -0.04 -0.01 8 6 0.07 0.07 0.00 0.04 -0.02 0.01 0.06 -0.00 0.01 9 1 -0.30 -0.46 0.03 0.03 -0.04 0.01 -0.02 -0.13 0.01 10 1 -0.30 -0.00 -0.04 0.32 -0.04 0.05 0.22 -0.07 0.04 11 1 -0.12 0.27 -0.05 0.13 -0.26 0.05 0.15 -0.32 0.06 12 1 0.16 0.22 -0.00 -0.12 -0.22 0.01 -0.12 -0.25 0.01 13 1 0.46 -0.06 0.07 0.02 -0.05 0.00 0.05 -0.07 0.01 14 8 0.02 0.02 0.00 0.02 -0.09 -0.01 0.01 0.00 -0.00 15 1 -0.10 0.14 0.02 -0.18 0.30 0.04 -0.09 0.15 0.02 16 6 0.03 0.06 0.00 0.11 0.08 0.01 0.04 0.01 -0.01 17 8 -0.02 -0.04 -0.00 -0.02 -0.05 -0.01 -0.01 0.01 0.00 18 6 -0.02 -0.03 0.00 0.01 0.03 -0.01 -0.06 -0.11 0.02 19 6 0.02 -0.02 -0.00 -0.04 0.01 0.01 0.08 0.02 -0.01 20 6 0.00 0.00 -0.00 0.05 -0.03 -0.00 -0.11 0.05 0.01 21 6 0.01 0.02 -0.01 0.03 0.03 -0.01 -0.04 -0.09 0.02 22 6 0.00 0.01 -0.00 -0.05 0.06 -0.00 0.10 -0.05 -0.01 23 6 -0.04 0.01 0.00 -0.03 -0.04 0.01 -0.04 0.07 -0.00 24 1 0.21 0.02 -0.03 0.12 -0.04 -0.01 0.12 0.09 -0.02 25 1 0.10 -0.12 0.00 0.18 -0.27 0.01 -0.13 0.32 -0.03 26 1 -0.05 -0.12 0.02 -0.10 -0.25 0.05 0.23 0.46 -0.09 27 1 -0.12 -0.00 0.02 -0.14 -0.05 0.03 0.37 0.09 -0.06 28 1 -0.11 0.17 -0.01 0.00 -0.06 -0.00 0.01 0.14 -0.02 29 1 -0.02 0.02 -0.00 0.52 -0.05 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1491.6595 1528.3834 1530.0961 Red. masses -- 2.3524 2.1500 2.1713 Frc consts -- 3.0840 2.9591 2.9951 IR Inten -- 318.7373 61.9369 23.0996 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.03 0.00 -0.04 0.00 -0.00 0.02 0.02 0.00 2 6 -0.03 -0.10 -0.01 0.00 -0.01 -0.00 -0.01 -0.05 -0.01 3 6 -0.05 0.10 -0.01 0.08 0.05 0.01 0.08 0.06 0.01 4 6 -0.02 -0.07 0.01 -0.08 0.04 -0.02 -0.08 0.03 -0.02 5 6 0.09 0.05 0.01 -0.03 -0.10 0.01 -0.02 -0.10 0.01 6 6 -0.06 0.08 -0.02 0.06 0.04 0.00 0.05 0.06 -0.00 7 6 -0.06 -0.06 -0.00 -0.10 0.03 -0.02 -0.10 0.02 -0.02 8 6 0.08 0.02 0.01 -0.01 -0.08 0.01 -0.00 -0.07 0.01 9 1 -0.05 -0.19 0.01 0.22 0.23 -0.00 0.20 0.20 -0.01 10 1 0.18 -0.09 0.04 0.36 0.00 0.05 0.34 -0.01 0.05 11 1 0.17 -0.41 0.07 0.09 0.00 0.01 0.11 -0.05 0.02 12 1 -0.17 -0.33 0.02 0.22 0.25 0.00 0.20 0.21 0.00 13 1 0.04 -0.09 0.02 0.34 0.01 0.04 0.34 0.00 0.05 14 8 -0.01 0.05 0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.00 15 1 0.09 -0.17 -0.03 0.02 -0.06 -0.01 0.06 -0.13 -0.02 16 6 -0.10 0.00 0.01 0.05 -0.01 -0.00 -0.05 -0.01 0.00 17 8 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 18 6 0.03 0.07 -0.01 -0.09 0.04 0.01 0.10 -0.03 -0.01 19 6 -0.04 -0.04 0.01 0.02 -0.08 0.01 -0.02 0.08 -0.01 20 6 0.08 -0.01 -0.01 0.09 0.03 -0.02 -0.09 -0.03 0.02 21 6 0.00 0.06 -0.01 -0.06 0.04 0.00 0.06 -0.03 -0.00 22 6 -0.05 -0.00 0.01 0.03 -0.10 0.01 -0.04 0.10 -0.01 23 6 0.06 -0.03 -0.00 0.07 0.04 -0.01 -0.07 -0.04 0.01 24 1 -0.19 -0.05 0.03 -0.30 0.02 0.04 0.28 -0.03 -0.03 25 1 -0.02 -0.08 0.01 -0.21 0.25 -0.00 0.22 -0.27 0.01 26 1 -0.14 -0.23 0.05 -0.08 0.02 0.01 0.07 -0.05 -0.00 27 1 -0.29 -0.04 0.05 -0.31 0.01 0.04 0.31 -0.02 -0.04 28 1 -0.05 -0.03 0.02 -0.22 0.25 -0.01 0.23 -0.27 0.02 29 1 -0.45 0.02 0.01 0.10 0.00 0.01 -0.14 0.02 0.00 64 65 66 A A A Frequencies -- 1584.3985 1610.4542 1624.0843 Red. masses -- 4.5208 3.7955 4.7615 Frc consts -- 6.6865 5.7998 7.3996 IR Inten -- 263.4525 227.7733 51.5707 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.09 -0.01 -0.10 -0.00 0.00 0.01 -0.05 -0.00 2 6 -0.10 0.13 0.01 0.11 0.04 0.00 0.01 0.07 0.01 3 6 0.01 0.02 -0.00 0.05 -0.17 0.03 0.01 -0.04 0.00 4 6 0.04 0.00 0.00 -0.15 0.07 -0.03 -0.03 0.02 -0.01 5 6 -0.03 0.01 -0.01 0.06 -0.12 0.02 0.01 -0.02 0.00 6 6 0.04 -0.06 0.01 -0.13 0.23 -0.05 -0.02 0.04 -0.01 7 6 -0.04 0.04 -0.01 0.14 -0.11 0.03 0.02 -0.02 0.01 8 6 -0.01 -0.04 0.00 0.00 0.14 -0.02 -0.00 0.02 -0.00 9 1 0.09 0.10 -0.01 -0.22 -0.16 0.00 -0.03 -0.01 -0.00 10 1 0.06 0.03 0.00 -0.19 -0.11 -0.01 -0.03 -0.02 -0.00 11 1 -0.04 0.13 -0.02 0.15 -0.39 0.07 0.02 -0.06 0.01 12 1 0.00 0.06 -0.01 0.14 -0.03 0.02 0.03 0.01 0.00 13 1 -0.04 0.01 -0.01 0.25 0.04 0.03 0.04 0.01 0.00 14 8 -0.02 -0.03 -0.00 -0.04 0.01 0.00 -0.03 -0.01 -0.00 15 1 0.18 -0.54 -0.07 0.22 -0.49 -0.06 0.16 -0.47 -0.05 16 6 -0.05 0.35 0.04 0.01 0.04 0.01 0.01 0.21 0.02 17 8 0.01 -0.20 -0.02 0.01 -0.01 -0.00 -0.00 -0.09 -0.01 18 6 0.05 0.02 -0.02 0.02 0.05 -0.01 -0.07 -0.25 0.03 19 6 0.02 -0.08 0.01 0.01 -0.05 0.01 -0.03 0.20 -0.02 20 6 0.07 0.08 -0.02 0.03 0.04 -0.01 -0.09 -0.13 0.03 21 6 -0.09 -0.15 0.03 -0.03 -0.07 0.01 0.11 0.25 -0.05 22 6 0.05 0.06 -0.01 0.01 0.04 -0.01 0.00 -0.18 0.02 23 6 -0.09 -0.01 0.02 -0.04 -0.02 0.01 0.10 0.11 -0.03 24 1 0.16 0.01 -0.03 0.05 -0.02 -0.00 -0.17 0.10 0.00 25 1 0.05 0.08 -0.02 0.05 -0.01 -0.01 -0.21 0.10 0.01 26 1 0.12 0.29 -0.06 0.05 0.11 -0.02 -0.18 -0.34 0.07 27 1 -0.09 0.08 0.00 -0.04 0.04 0.00 0.14 -0.13 -0.00 28 1 -0.12 0.12 -0.00 -0.07 0.07 -0.00 0.25 -0.20 -0.00 29 1 -0.35 -0.11 -0.00 0.19 0.01 -0.01 -0.10 -0.05 -0.01 67 68 69 A A A Frequencies -- 1635.1377 1637.2864 1643.9412 Red. masses -- 4.6132 5.2567 2.6432 Frc consts -- 7.2671 8.3026 4.2088 IR Inten -- 187.5936 7.9207 912.7613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.00 0.03 -0.01 -0.00 -0.15 0.04 0.01 2 6 0.08 0.00 0.00 -0.02 0.03 0.00 0.23 -0.06 -0.00 3 6 -0.03 0.04 -0.01 -0.15 -0.13 -0.01 -0.12 0.07 -0.02 4 6 0.00 -0.02 0.00 0.26 0.08 0.03 0.07 -0.04 0.01 5 6 0.01 0.04 -0.00 -0.21 -0.21 -0.00 -0.02 0.05 -0.01 6 6 0.01 -0.04 0.01 0.10 0.11 0.00 0.04 -0.07 0.01 7 6 0.00 0.02 -0.00 -0.24 -0.08 -0.02 -0.06 0.03 -0.01 8 6 -0.01 -0.04 0.00 0.22 0.22 0.00 0.03 -0.04 0.01 9 1 0.03 0.02 0.00 -0.21 -0.38 0.03 0.03 -0.05 0.02 10 1 0.01 0.02 -0.00 0.29 -0.13 0.06 0.09 0.02 0.01 11 1 -0.03 0.04 -0.01 0.17 0.00 0.02 -0.03 0.09 -0.02 12 1 -0.04 -0.03 -0.00 0.16 0.33 -0.02 -0.06 -0.01 -0.01 13 1 -0.01 -0.02 0.00 -0.33 0.13 -0.06 -0.12 -0.03 -0.01 14 8 -0.03 0.01 0.00 0.01 -0.00 -0.00 -0.07 0.04 0.01 15 1 0.15 -0.39 -0.05 -0.04 0.13 0.01 0.34 -0.79 -0.11 16 6 0.02 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 17 8 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 18 6 -0.16 0.06 0.01 -0.02 0.00 0.00 0.05 -0.00 -0.01 19 6 0.20 -0.16 -0.00 0.02 -0.02 -0.00 -0.04 0.03 0.00 20 6 -0.25 0.04 0.03 -0.03 0.00 0.00 0.05 -0.00 -0.01 21 6 0.12 -0.04 -0.01 0.01 -0.00 -0.00 -0.03 -0.00 0.00 22 6 -0.20 0.15 0.01 -0.02 0.02 0.00 0.04 -0.02 -0.00 23 6 0.26 -0.05 -0.03 0.03 -0.00 -0.00 -0.06 0.00 0.01 24 1 -0.35 -0.09 0.06 -0.04 -0.01 0.01 0.07 0.01 -0.01 25 1 0.10 -0.29 0.03 0.01 -0.03 0.00 -0.01 0.05 -0.01 26 1 0.11 -0.09 -0.00 0.01 -0.01 0.00 -0.01 0.03 -0.00 27 1 0.31 0.08 -0.05 0.03 0.01 -0.01 -0.06 -0.01 0.01 28 1 -0.13 0.32 -0.03 -0.01 0.03 -0.00 0.02 -0.05 0.01 29 1 0.06 0.00 0.01 -0.01 -0.01 -0.01 0.20 0.06 0.01 70 71 72 A A A Frequencies -- 2828.4133 3166.9681 3168.6863 Red. masses -- 1.0775 1.0862 1.0863 Frc consts -- 5.0789 6.4187 6.4262 IR Inten -- 745.7621 0.4014 0.4758 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 0.00 0.00 0.00 2 6 0.00 -0.02 -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 0.01 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.02 0.01 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.02 -0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.01 8 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.14 0.10 -0.03 10 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.50 0.06 11 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.60 0.29 0.05 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.41 0.28 -0.09 13 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.10 0.01 14 8 -0.06 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 0.88 0.47 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 8 0.00 -0.01 -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 0.01 0.01 -0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 0.00 -0.04 0.01 0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.05 0.03 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 0.00 0.04 0.02 -0.01 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 24 1 -0.00 0.00 0.00 -0.01 0.12 -0.01 -0.00 -0.00 0.00 25 1 -0.00 -0.00 0.00 -0.43 -0.29 0.10 -0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 0.60 -0.30 -0.04 0.00 -0.00 -0.00 27 1 0.00 0.00 -0.00 -0.04 0.48 -0.06 0.00 -0.00 0.00 28 1 0.00 0.00 -0.00 -0.12 -0.08 0.03 0.00 0.00 -0.00 29 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 73 74 75 A A A Frequencies -- 3176.3289 3177.8359 3185.8710 Red. masses -- 1.0892 1.0892 1.0931 Frc consts -- 6.4744 6.4808 6.5369 IR Inten -- 11.0842 9.1268 23.2985 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 -0.00 0.01 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.05 -0.03 0.01 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.06 0.01 -0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 9 1 0.01 -0.01 0.00 0.25 -0.18 0.06 -0.04 0.03 -0.01 10 1 0.00 0.02 -0.00 0.06 0.65 -0.08 0.00 0.00 -0.00 11 1 0.01 0.00 0.00 0.06 0.02 0.00 -0.04 -0.02 -0.00 12 1 -0.02 0.01 -0.00 -0.53 0.37 -0.12 -0.03 0.02 -0.01 13 1 -0.00 -0.00 0.00 -0.01 -0.15 0.02 -0.00 -0.01 0.00 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 8 -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 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.02 0.01 20 6 0.00 -0.06 0.01 -0.00 0.00 -0.00 0.00 0.03 -0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.03 0.00 22 6 -0.05 -0.03 0.01 0.00 0.00 -0.00 -0.03 -0.02 0.01 23 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 24 1 0.01 -0.18 0.02 -0.00 0.01 -0.00 0.02 -0.23 0.03 25 1 0.54 0.36 -0.12 -0.02 -0.01 0.00 0.35 0.24 -0.08 26 1 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.62 -0.31 -0.04 27 1 -0.05 0.66 -0.09 0.00 -0.03 0.00 0.02 -0.30 0.04 28 1 -0.23 -0.16 0.05 -0.00 -0.00 0.00 0.34 0.23 -0.08 29 1 -0.00 0.03 0.01 -0.00 0.03 0.00 0.00 -0.05 -0.01 76 77 78 A A A Frequencies -- 3187.2483 3195.8301 3196.7123 Red. masses -- 1.0931 1.0944 1.0939 Frc consts -- 6.5427 6.5855 6.5863 IR Inten -- 29.4924 22.3065 0.1370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 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 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 5 6 -0.03 0.03 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 6 6 -0.05 -0.03 -0.00 -0.02 -0.01 -0.00 0.02 0.01 0.00 7 6 0.00 -0.02 0.00 -0.00 -0.03 0.00 0.00 0.03 -0.00 8 6 -0.03 0.02 -0.01 0.03 -0.02 0.01 -0.04 0.03 -0.01 9 1 0.37 -0.27 0.09 -0.39 0.27 -0.10 0.50 -0.35 0.12 10 1 0.02 0.23 -0.03 0.03 0.32 -0.04 -0.03 -0.37 0.05 11 1 0.61 0.29 0.05 0.17 0.08 0.01 -0.18 -0.09 -0.01 12 1 0.38 -0.27 0.09 0.06 -0.04 0.01 -0.06 0.04 -0.01 13 1 0.01 0.19 -0.02 0.01 0.08 -0.01 -0.01 -0.10 0.01 14 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -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 8 -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 -0.05 -0.03 0.01 -0.04 -0.03 0.01 20 6 -0.00 0.00 -0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 21 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 24 1 0.00 -0.02 0.00 -0.01 0.16 -0.02 -0.01 0.14 -0.02 25 1 0.02 0.02 -0.01 -0.03 -0.02 0.01 -0.01 -0.01 0.00 26 1 0.05 -0.03 -0.00 -0.15 0.07 0.01 -0.11 0.05 0.01 27 1 0.00 -0.04 0.01 -0.03 0.35 -0.05 -0.02 0.27 -0.04 28 1 0.01 0.01 -0.00 0.51 0.35 -0.12 0.44 0.30 -0.10 29 1 -0.00 0.04 0.01 0.00 -0.13 -0.02 -0.00 -0.00 -0.00 79 80 81 A A A Frequencies -- 3201.3149 3206.8762 3252.7149 Red. masses -- 1.0933 1.0928 1.0895 Frc consts -- 6.6013 6.6214 6.7914 IR Inten -- 8.7454 5.7895 1.4619 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 -0.08 -0.01 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 -0.08 0.01 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 9 1 -0.01 0.01 -0.00 0.03 -0.02 0.01 -0.08 0.05 -0.02 10 1 0.00 0.00 -0.00 -0.00 -0.06 0.01 0.00 0.01 -0.00 11 1 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 -0.21 0.15 -0.05 0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 0.09 0.94 -0.10 -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 1 -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 8 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 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 20 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.01 -0.08 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.08 0.91 -0.10 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 0.26 0.17 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 0.12 -0.06 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 1 0.01 -0.11 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 28 1 -0.10 -0.07 0.02 0.00 0.00 -0.00 0.10 0.07 -0.02 29 1 0.00 0.02 0.00 -0.00 0.01 0.00 -0.01 0.97 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 224.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1363.696029 8960.486156 10259.169900 X 1.000000 -0.000337 0.000008 Y 0.000337 0.999954 -0.009544 Z -0.000005 0.009544 0.999954 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06351 0.00967 0.00844 Rotational constants (GHZ): 1.32342 0.20141 0.17591 Zero-point vibrational energy 600980.0 (Joules/Mol) 143.63768 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.75 45.39 101.99 125.22 139.73 (Kelvin) 249.51 297.58 322.19 342.01 483.03 521.78 592.22 593.95 626.44 657.08 714.11 730.58 892.36 911.73 912.52 982.01 1002.10 1008.76 1011.80 1041.86 1115.83 1153.82 1161.71 1203.47 1230.33 1234.29 1343.45 1367.02 1371.19 1427.00 1429.87 1455.32 1457.40 1459.33 1463.77 1465.07 1498.84 1506.51 1546.79 1580.82 1593.23 1618.86 1700.75 1703.43 1728.93 1734.21 1787.12 1870.61 1893.11 1907.39 1925.07 1949.61 1962.80 2087.97 2132.29 2146.17 2199.00 2201.47 2279.60 2317.08 2336.70 2352.60 2355.69 2365.26 4069.46 4556.56 4559.03 4570.03 4572.20 4583.76 4585.74 4598.09 4599.36 4605.98 4613.98 4679.93 Zero-point correction= 0.228901 (Hartree/Particle) Thermal correction to Energy= 0.242423 Thermal correction to Enthalpy= 0.243368 Thermal correction to Gibbs Free Energy= 0.186664 Sum of electronic and zero-point Energies= -729.272607 Sum of electronic and thermal Energies= -729.259085 Sum of electronic and thermal Enthalpies= -729.258141 Sum of electronic and thermal Free Energies= -729.314844 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 152.123 53.273 119.342 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.123 Rotational 0.889 2.981 33.194 Vibrational 150.346 47.311 44.025 Vibration 1 0.593 1.984 5.895 Vibration 2 0.594 1.983 5.730 Vibration 3 0.598 1.968 4.129 Vibration 4 0.601 1.958 3.726 Vibration 5 0.603 1.951 3.511 Vibration 6 0.627 1.875 2.398 Vibration 7 0.641 1.830 2.071 Vibration 8 0.649 1.805 1.927 Vibration 9 0.656 1.783 1.820 Vibration 10 0.717 1.604 1.232 Vibration 11 0.737 1.549 1.111 Vibration 12 0.776 1.445 0.921 Vibration 13 0.777 1.442 0.917 Vibration 14 0.796 1.393 0.841 Vibration 15 0.815 1.346 0.776 Vibration 16 0.852 1.258 0.667 Vibration 17 0.863 1.233 0.639 Vibration 18 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.138183D-85 -85.859545 -197.698909 Total V=0 0.267675D+20 19.427608 44.733720 Vib (Bot) 0.261492-100 -100.582541 -231.599860 Vib (Bot) 1 0.713537D+01 0.853417 1.965064 Vib (Bot) 2 0.656254D+01 0.817072 1.881378 Vib (Bot) 3 0.290906D+01 0.463752 1.067829 Vib (Bot) 4 0.236351D+01 0.373557 0.860148 Vib (Bot) 5 0.211443D+01 0.325193 0.748784 Vib (Bot) 6 0.116077D+01 0.064745 0.149082 Vib (Bot) 7 0.961509D+00 -0.017047 -0.039251 Vib (Bot) 8 0.881854D+00 -0.054603 -0.125728 Vib (Bot) 9 0.825740D+00 -0.083156 -0.191475 Vib (Bot) 10 0.554573D+00 -0.256042 -0.589557 Vib (Bot) 11 0.504512D+00 -0.297128 -0.684163 Vib (Bot) 12 0.429304D+00 -0.367235 -0.845590 Vib (Bot) 13 0.427665D+00 -0.368897 -0.849416 Vib (Bot) 14 0.398496D+00 -0.399576 -0.920058 Vib (Bot) 15 0.373453D+00 -0.427764 -0.984962 Vib (Bot) 16 0.332210D+00 -0.478587 -1.101988 Vib (Bot) 17 0.321429D+00 -0.492914 -1.134977 Vib (Bot) 18 0.235735D+00 -0.627577 -1.445049 Vib (V=0) 0.506538D+05 4.704612 10.832770 Vib (V=0) 1 0.765287D+01 0.883824 2.035080 Vib (V=0) 2 0.708156D+01 0.850129 1.957494 Vib (V=0) 3 0.345171D+01 0.538035 1.238871 Vib (V=0) 4 0.291582D+01 0.464760 1.070150 Vib (V=0) 5 0.267274D+01 0.426957 0.983104 Vib (V=0) 6 0.176388D+01 0.246468 0.567514 Vib (V=0) 7 0.158374D+01 0.199685 0.459791 Vib (V=0) 8 0.151374D+01 0.180051 0.414583 Vib (V=0) 9 0.146532D+01 0.165933 0.382075 Vib (V=0) 10 0.124669D+01 0.095760 0.220495 Vib (V=0) 11 0.121030D+01 0.082895 0.190872 Vib (V=0) 12 0.115902D+01 0.064089 0.147571 Vib (V=0) 13 0.115795D+01 0.063689 0.146650 Vib (V=0) 14 0.113937D+01 0.056666 0.130479 Vib (V=0) 15 0.112407D+01 0.050795 0.116959 Vib (V=0) 16 0.110030D+01 0.041512 0.095585 Vib (V=0) 17 0.109440D+01 0.039178 0.090210 Vib (V=0) 18 0.105278D+01 0.022340 0.051439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.131847D+09 8.120069 18.697151 Rotational 0.400799D+07 6.602926 15.203800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005329 -0.000001110 0.000009354 2 6 0.000017146 0.000003609 -0.000011906 3 6 -0.000004262 -0.000000685 0.000001482 4 6 0.000001029 -0.000002745 -0.000001924 5 6 0.000000158 -0.000000199 -0.000000421 6 6 0.000001014 -0.000000672 -0.000001547 7 6 -0.000000351 -0.000000463 0.000001268 8 6 -0.000002396 0.000000642 0.000001164 9 1 0.000002001 -0.000000267 0.000000388 10 1 0.000000458 -0.000000863 -0.000001046 11 1 0.000000529 -0.000001058 -0.000000406 12 1 0.000000552 -0.000000245 -0.000000065 13 1 0.000001566 0.000000391 0.000000470 14 8 -0.000019773 0.000001444 -0.000005178 15 1 0.000013092 0.000000314 0.000012032 16 6 -0.000005637 -0.000000904 0.000001818 17 8 0.000004551 0.000000956 -0.000005854 18 6 0.000000869 0.000001561 -0.000001096 19 6 -0.000004479 0.000000645 0.000003032 20 6 -0.000003372 0.000000385 -0.000002103 21 6 0.000002597 -0.000000239 -0.000000223 22 6 -0.000001603 0.000000993 0.000002065 23 6 0.000002854 -0.000001100 0.000001310 24 1 -0.000000599 0.000000887 -0.000000391 25 1 -0.000000429 0.000000643 0.000000279 26 1 -0.000000542 -0.000000062 0.000000158 27 1 0.000000218 -0.000000288 -0.000000048 28 1 0.000000387 -0.000000576 -0.000001953 29 1 -0.000000247 -0.000000994 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019773 RMS 0.000004201 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017523 RMS 0.000002319 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 --- 0.00265 0.00291 0.01320 0.01525 0.01538 Eigenvalues --- 0.01596 0.01699 0.01712 0.01769 0.01776 Eigenvalues --- 0.02126 0.02190 0.02244 0.02311 0.02329 Eigenvalues --- 0.02488 0.02498 0.02703 0.02713 0.02817 Eigenvalues --- 0.02826 0.02852 0.02858 0.03679 0.04726 Eigenvalues --- 0.10813 0.10878 0.11108 0.11380 0.11534 Eigenvalues --- 0.11826 0.11985 0.12099 0.12400 0.12408 Eigenvalues --- 0.12714 0.12803 0.13990 0.18638 0.18872 Eigenvalues --- 0.19446 0.19543 0.19582 0.19632 0.20175 Eigenvalues --- 0.20751 0.21292 0.21676 0.26483 0.26951 Eigenvalues --- 0.27567 0.29966 0.31521 0.32441 0.34926 Eigenvalues --- 0.35516 0.35559 0.35590 0.35633 0.35808 Eigenvalues --- 0.35833 0.36159 0.36248 0.36608 0.36971 Eigenvalues --- 0.38458 0.39126 0.40932 0.41067 0.41352 Eigenvalues --- 0.43093 0.45426 0.45436 0.45722 0.45788 Eigenvalues --- 0.46653 0.50223 0.50367 0.60895 0.66054 Eigenvalues --- 1.05580 Angle between quadratic step and forces= 75.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051226 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60225 -0.00000 0.00000 -0.00003 -0.00003 2.60223 R2 2.70956 0.00000 0.00000 0.00002 0.00002 2.70958 R3 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R4 2.78613 -0.00000 0.00000 -0.00001 -0.00001 2.78613 R5 2.50605 0.00001 0.00000 0.00005 0.00005 2.50611 R6 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R7 2.64791 -0.00000 0.00000 0.00000 0.00000 2.64792 R8 2.62418 -0.00000 0.00000 0.00000 0.00000 2.62418 R9 2.04330 -0.00000 0.00000 -0.00001 -0.00001 2.04330 R10 2.63005 -0.00000 0.00000 -0.00000 -0.00000 2.63005 R11 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R12 2.63242 -0.00000 0.00000 -0.00000 -0.00000 2.63242 R13 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 R14 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R15 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 R16 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04456 R17 1.92029 -0.00002 0.00000 -0.00010 -0.00010 1.92019 R18 2.37912 -0.00001 0.00000 -0.00003 -0.00003 2.37909 R19 2.81898 0.00000 0.00000 0.00001 0.00001 2.81899 R20 2.64521 -0.00000 0.00000 -0.00001 -0.00001 2.64520 R21 2.64583 -0.00000 0.00000 -0.00000 -0.00000 2.64583 R22 2.62613 0.00000 0.00000 0.00001 0.00001 2.62614 R23 2.04437 -0.00000 0.00000 0.00000 0.00000 2.04437 R24 2.63015 -0.00000 0.00000 -0.00001 -0.00001 2.63014 R25 2.04699 0.00000 0.00000 0.00000 0.00000 2.04700 R26 2.63285 0.00000 0.00000 0.00000 0.00000 2.63285 R27 2.04747 0.00000 0.00000 -0.00000 -0.00000 2.04746 R28 2.62224 -0.00000 0.00000 -0.00000 -0.00000 2.62224 R29 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 R30 2.04438 0.00000 0.00000 -0.00000 -0.00000 2.04438 A1 2.10653 0.00001 0.00000 0.00004 0.00004 2.10657 A2 2.08022 -0.00000 0.00000 0.00001 0.00001 2.08022 A3 2.09537 -0.00000 0.00000 -0.00005 -0.00005 2.09532 A4 2.17242 0.00001 0.00000 0.00007 0.00007 2.17248 A5 2.10470 -0.00000 0.00000 -0.00003 -0.00003 2.10467 A6 2.00596 -0.00001 0.00000 -0.00004 -0.00004 2.00592 A7 2.08459 0.00000 0.00000 0.00000 0.00000 2.08459 A8 2.12434 0.00000 0.00000 0.00002 0.00002 2.12436 A9 2.07425 -0.00000 0.00000 -0.00003 -0.00003 2.07423 A10 2.10314 0.00000 0.00000 0.00001 0.00001 2.10315 A11 2.08191 0.00000 0.00000 0.00001 0.00001 2.08192 A12 2.09810 -0.00000 0.00000 -0.00002 -0.00002 2.09808 A13 2.09755 0.00000 0.00000 0.00000 0.00000 2.09756 A14 2.08937 -0.00000 0.00000 -0.00001 -0.00001 2.08936 A15 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A16 2.09036 -0.00000 0.00000 -0.00001 -0.00001 2.09035 A17 2.09709 0.00000 0.00000 0.00001 0.00001 2.09709 A18 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A19 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A20 2.09629 0.00000 0.00000 0.00000 0.00000 2.09630 A21 2.08893 -0.00000 0.00000 -0.00001 -0.00001 2.08892 A22 2.10306 0.00000 0.00000 0.00001 0.00001 2.10308 A23 2.10009 0.00000 0.00000 0.00003 0.00003 2.10012 A24 2.07982 -0.00000 0.00000 -0.00005 -0.00005 2.07977 A25 1.83547 -0.00000 0.00000 0.00003 0.00003 1.83550 A26 2.10890 0.00000 0.00000 0.00001 0.00001 2.10891 A27 2.10538 0.00000 0.00000 -0.00001 -0.00001 2.10537 A28 2.06881 -0.00000 0.00000 -0.00001 -0.00001 2.06880 A29 2.14127 0.00000 0.00000 0.00003 0.00003 2.14130 A30 2.06718 -0.00000 0.00000 -0.00002 -0.00002 2.06716 A31 2.07466 -0.00000 0.00000 -0.00001 -0.00001 2.07465 A32 2.10286 0.00000 0.00000 0.00001 0.00001 2.10286 A33 2.10379 0.00000 0.00000 0.00002 0.00002 2.10381 A34 2.07632 -0.00000 0.00000 -0.00003 -0.00003 2.07629 A35 2.09668 0.00000 0.00000 0.00000 0.00000 2.09669 A36 2.09006 -0.00000 0.00000 -0.00001 -0.00001 2.09005 A37 2.09644 0.00000 0.00000 0.00000 0.00000 2.09645 A38 2.09160 -0.00000 0.00000 -0.00001 -0.00001 2.09159 A39 2.09527 0.00000 0.00000 0.00000 0.00000 2.09528 A40 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A41 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A42 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09552 A43 2.09217 0.00000 0.00000 -0.00000 -0.00000 2.09217 A44 2.10500 0.00000 0.00000 0.00001 0.00001 2.10501 A45 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 A46 2.10626 -0.00000 0.00000 -0.00001 -0.00001 2.10625 D1 -3.12947 -0.00000 0.00000 -0.00008 -0.00008 -3.12955 D2 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D3 -0.03761 -0.00000 0.00000 0.00000 0.00000 -0.03761 D4 3.08746 0.00000 0.00000 0.00008 0.00008 3.08754 D5 0.01690 0.00000 0.00000 0.00001 0.00001 0.01691 D6 -3.13990 -0.00000 0.00000 0.00001 0.00001 -3.13989 D7 -3.07454 -0.00000 0.00000 -0.00007 -0.00007 -3.07461 D8 0.05185 -0.00000 0.00000 -0.00007 -0.00007 0.05178 D9 2.85629 0.00000 0.00000 0.00081 0.00081 2.85710 D10 -0.28767 0.00000 0.00000 0.00080 0.00080 -0.28687 D11 -0.26961 0.00000 0.00000 0.00073 0.00073 -0.26888 D12 2.86961 0.00000 0.00000 0.00073 0.00073 2.87034 D13 -0.01313 -0.00000 0.00000 0.00000 0.00000 -0.01313 D14 3.11344 0.00000 0.00000 0.00007 0.00007 3.11351 D15 -3.13211 -0.00000 0.00000 -0.00003 -0.00003 -3.13214 D16 0.00163 -0.00000 0.00000 -0.00003 -0.00003 0.00160 D17 0.01178 0.00000 0.00000 -0.00002 -0.00002 0.01176 D18 -3.13767 0.00000 0.00000 -0.00002 -0.00002 -3.13769 D19 3.13658 -0.00000 0.00000 0.00001 0.00001 3.13659 D20 -0.02742 0.00000 0.00000 0.00006 0.00006 -0.02736 D21 -0.00736 -0.00000 0.00000 0.00000 0.00000 -0.00736 D22 3.11182 0.00000 0.00000 0.00005 0.00005 3.11187 D23 -0.00769 0.00000 0.00000 0.00002 0.00002 -0.00767 D24 3.13432 0.00000 0.00000 0.00002 0.00002 3.13434 D25 -3.14136 0.00000 0.00000 0.00002 0.00002 -3.14134 D26 0.00065 0.00000 0.00000 0.00002 0.00002 0.00067 D27 -0.00098 -0.00000 0.00000 -0.00001 -0.00001 -0.00099 D28 -3.13792 0.00000 0.00000 -0.00001 -0.00001 -3.13793 D29 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 0.00325 0.00000 0.00000 -0.00001 -0.00001 0.00324 D31 0.00539 -0.00000 0.00000 -0.00002 -0.00002 0.00538 D32 -3.12948 -0.00000 0.00000 -0.00003 -0.00003 -3.12951 D33 -3.14085 -0.00000 0.00000 -0.00001 -0.00001 -3.14086 D34 0.00746 -0.00000 0.00000 -0.00003 -0.00003 0.00743 D35 -0.00115 0.00000 0.00000 0.00002 0.00002 -0.00114 D36 -3.12060 -0.00000 0.00000 -0.00003 -0.00003 -3.12062 D37 3.13375 0.00000 0.00000 0.00003 0.00003 3.13378 D38 0.01431 -0.00000 0.00000 -0.00001 -0.00001 0.01429 D39 0.28518 0.00000 0.00000 -0.00009 -0.00009 0.28508 D40 -2.86975 -0.00000 0.00000 -0.00010 -0.00010 -2.86986 D41 -2.87128 -0.00000 0.00000 -0.00008 -0.00008 -2.87136 D42 0.25698 -0.00000 0.00000 -0.00010 -0.00010 0.25688 D43 3.12929 -0.00000 0.00000 -0.00001 -0.00001 3.12928 D44 0.01064 -0.00000 0.00000 -0.00001 -0.00001 0.01063 D45 0.00108 0.00000 0.00000 0.00001 0.00001 0.00109 D46 -3.11756 0.00000 0.00000 0.00000 0.00000 -3.11756 D47 -3.13890 0.00000 0.00000 0.00001 0.00001 -3.13889 D48 0.00684 0.00000 0.00000 0.00001 0.00001 0.00685 D49 -0.01012 -0.00000 0.00000 -0.00000 -0.00000 -0.01013 D50 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13562 D51 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D52 -3.13122 -0.00000 0.00000 -0.00001 -0.00001 -3.13123 D53 3.12659 -0.00000 0.00000 -0.00000 -0.00000 3.12659 D54 -0.01222 -0.00000 0.00000 -0.00000 -0.00000 -0.01222 D55 -0.00729 -0.00000 0.00000 0.00000 0.00000 -0.00729 D56 3.13680 0.00000 0.00000 0.00001 0.00001 3.13680 D57 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13151 D58 -0.00760 0.00000 0.00000 0.00001 0.00001 -0.00759 D59 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D60 3.14134 0.00000 0.00000 0.00001 0.00001 3.14134 D61 3.13739 -0.00000 0.00000 -0.00000 -0.00000 3.13739 D62 -0.00275 -0.00000 0.00000 0.00000 0.00000 -0.00275 D63 0.01049 0.00000 0.00000 -0.00000 -0.00000 0.01048 D64 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D65 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13256 D66 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00480 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002519 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-5.460324D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.377 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4339 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0761 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4744 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3262 -DE/DX = 0.0 ! ! R6 R(3,4) 1.401 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4012 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3887 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0813 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3918 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0832 -DE/DX = 0.0 ! ! R12 R(6,7) 1.393 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3876 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0161 -DE/DX = 0.0 ! ! R18 R(16,17) 1.259 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4917 -DE/DX = 0.0 ! ! R20 R(18,19) 1.3998 -DE/DX = 0.0 ! ! R21 R(18,23) 1.4001 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3897 -DE/DX = 0.0 ! ! R23 R(19,28) 1.0818 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3918 -DE/DX = 0.0 ! ! R25 R(20,27) 1.0832 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3932 -DE/DX = 0.0 ! ! R27 R(21,26) 1.0835 -DE/DX = 0.0 ! ! R28 R(22,23) 1.3876 -DE/DX = 0.0 ! ! R29 R(22,25) 1.0833 -DE/DX = 0.0 ! ! R30 R(23,24) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,16) 120.6976 -DE/DX = 0.0 ! ! A2 A(2,1,29) 119.1881 -DE/DX = 0.0 ! ! A3 A(16,1,29) 120.0531 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4742 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.5887 -DE/DX = 0.0 ! ! A6 A(3,2,14) 114.931 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4383 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.717 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.8446 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5019 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.2853 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.2113 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1811 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.7115 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1074 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.7682 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.1547 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.0766 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.2034 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.1089 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.6866 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.4975 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.328 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.1623 -DE/DX = 0.0 ! ! A25 A(2,14,15) 105.1663 -DE/DX = 0.0 ! ! A26 A(1,16,17) 120.8318 -DE/DX = 0.0 ! ! A27 A(1,16,18) 120.629 -DE/DX = 0.0 ! ! A28 A(17,16,18) 118.5336 -DE/DX = 0.0 ! ! A29 A(16,18,19) 122.6875 -DE/DX = 0.0 ! ! A30 A(16,18,23) 118.4395 -DE/DX = 0.0 ! ! A31 A(19,18,23) 118.8687 -DE/DX = 0.0 ! ! A32 A(18,19,20) 120.4852 -DE/DX = 0.0 ! ! A33 A(18,19,28) 120.5392 -DE/DX = 0.0 ! ! A34 A(20,19,28) 118.9628 -DE/DX = 0.0 ! ! A35 A(19,20,21) 120.1312 -DE/DX = 0.0 ! ! A36 A(19,20,27) 119.7509 -DE/DX = 0.0 ! ! A37 A(21,20,27) 120.1177 -DE/DX = 0.0 ! ! A38 A(20,21,22) 119.8395 -DE/DX = 0.0 ! ! A39 A(20,21,26) 120.0505 -DE/DX = 0.0 ! ! A40 A(22,21,26) 120.1098 -DE/DX = 0.0 ! ! A41 A(21,22,23) 120.063 -DE/DX = 0.0 ! ! A42 A(21,22,25) 120.0642 -DE/DX = 0.0 ! ! A43 A(23,22,25) 119.8728 -DE/DX = 0.0 ! ! A44 A(18,23,22) 120.6084 -DE/DX = 0.0 ! ! A45 A(18,23,24) 118.7119 -DE/DX = 0.0 ! ! A46 A(22,23,24) 120.6793 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -179.3101 -DE/DX = 0.0 ! ! D2 D(16,1,2,14) -0.2526 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) -2.1547 -DE/DX = 0.0 ! ! D4 D(29,1,2,14) 176.9029 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) 0.9687 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -179.9022 -DE/DX = 0.0 ! ! D7 D(29,1,16,17) -176.1622 -DE/DX = 0.0 ! ! D8 D(29,1,16,18) 2.9669 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 163.6998 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -16.4362 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -15.4055 -DE/DX = 0.0 ! ! D12 D(14,2,3,8) 164.4585 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) -0.752 -DE/DX = 0.0 ! ! D14 D(3,2,14,15) 178.3912 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -179.4586 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 0.0918 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.6735 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -179.7761 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 179.7135 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -1.5677 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) -0.4217 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 178.2971 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.4392 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5846 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -179.9854 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 0.0385 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.0566 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) -179.7903 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) 179.9195 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) 0.1858 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.308 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.308 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -179.9581 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) 0.4259 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) -0.0651 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -178.7986 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) 179.5526 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) 0.819 -DE/DX = 0.0 ! ! D39 D(1,16,18,19) 16.3341 -DE/DX = 0.0 ! ! D40 D(1,16,18,23) -164.4306 -DE/DX = 0.0 ! ! D41 D(17,16,18,19) -164.5171 -DE/DX = 0.0 ! ! D42 D(17,16,18,23) 14.7182 -DE/DX = 0.0 ! ! D43 D(16,18,19,20) 179.2948 -DE/DX = 0.0 ! ! D44 D(16,18,19,28) 0.6092 -DE/DX = 0.0 ! ! D45 D(23,18,19,20) 0.0626 -DE/DX = 0.0 ! ! D46 D(23,18,19,28) -178.6229 -DE/DX = 0.0 ! ! D47 D(16,18,23,22) -179.8453 -DE/DX = 0.0 ! ! D48 D(16,18,23,24) 0.3925 -DE/DX = 0.0 ! ! D49 D(19,18,23,22) -0.5803 -DE/DX = 0.0 ! ! D50 D(19,18,23,24) 179.6576 -DE/DX = 0.0 ! ! D51 D(18,19,20,21) 0.4341 -DE/DX = 0.0 ! ! D52 D(18,19,20,27) -179.4063 -DE/DX = 0.0 ! ! D53 D(28,19,20,21) 179.1402 -DE/DX = 0.0 ! ! D54 D(28,19,20,27) -0.7002 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.4178 -DE/DX = 0.0 ! ! D56 D(19,20,21,26) 179.7255 -DE/DX = 0.0 ! ! D57 D(27,20,21,22) 179.422 -DE/DX = 0.0 ! ! D58 D(27,20,21,26) -0.4346 -DE/DX = 0.0 ! ! D59 D(20,21,22,23) -0.0974 -DE/DX = 0.0 ! ! D60 D(20,21,22,25) 179.9858 -DE/DX = 0.0 ! ! D61 D(26,21,22,23) 179.7592 -DE/DX = 0.0 ! ! D62 D(26,21,22,25) -0.1576 -DE/DX = 0.0 ! ! D63 D(21,22,23,18) 0.6007 -DE/DX = 0.0 ! ! D64 D(21,22,23,24) -179.6419 -DE/DX = 0.0 ! ! D65 D(25,22,23,18) -179.4823 -DE/DX = 0.0 ! ! D66 D(25,22,23,24) 0.2751 -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 0.174449D+01 0.443405D+01 0.147904D+02 x 0.163542D+01 0.415682D+01 0.138657D+02 y 0.389927D-01 0.991097D-01 0.330594D+00 z -0.605907D+00 -0.154006D+01 -0.513710D+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 0.258435D+03 0.382961D+02 0.426102D+02 aniso 0.247085D+03 0.366142D+02 0.407388D+02 xx 0.280451D+03 0.415586D+02 0.462401D+02 yx -0.176830D+02 -0.262036D+01 -0.291554D+01 yy 0.126526D+03 0.187492D+02 0.208613D+02 zx 0.704341D+02 0.104373D+02 0.116130D+02 zy 0.979947D+01 0.145213D+01 0.161571D+01 zz 0.368328D+03 0.545806D+02 0.607291D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00128940 0.00437034 -0.02349091 6 2.44207126 -0.02912622 -0.91824653 6 4.71246554 -0.05431084 0.69644256 6 7.04663354 -0.73577292 -0.35093936 6 9.20777523 -0.79415319 1.13646912 6 9.07650886 -0.15746580 3.68491292 6 6.76842420 0.54159180 4.74023428 6 4.60337826 0.59243555 3.26183847 1 2.83453969 1.17587233 4.10508802 1 6.65825368 1.05958790 6.71735737 1 10.76418073 -0.19707628 4.84304721 1 10.99759053 -1.33688675 0.30457622 1 7.14743464 -1.23062828 -2.33084853 8 2.89740119 -0.07659770 -3.38213197 1 1.16612792 -0.10348395 -4.21249432 6 -2.10141696 -0.00110145 -1.73555584 8 -1.75624987 -0.07110873 -4.08846093 6 -4.74711657 0.03932427 -0.76330713 6 -5.34453819 0.70918380 1.72496296 6 -7.84337266 0.74405291 2.53190811 6 -9.77637819 0.09439768 0.87084511 6 -9.20211811 -0.57572597 -1.60968968 6 -6.70909742 -0.59147582 -2.42256416 1 -6.24273339 -1.09817373 -4.34746523 1 -10.70125333 -1.08303714 -2.90826045 1 -11.72306174 0.11429915 1.50499033 1 -8.28162593 1.28351877 4.45728919 1 -3.87255262 1.24624895 3.03807827 1 -0.32328979 -0.05338346 1.98353220 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.174449D+01 0.443405D+01 0.147904D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.174449D+01 0.443405D+01 0.147904D+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 0.258435D+03 0.382961D+02 0.426102D+02 aniso 0.247085D+03 0.366142D+02 0.407388D+02 xx 0.403469D+03 0.597879D+02 0.665230D+02 yx -0.678455D+01 -0.100537D+01 -0.111862D+01 yy 0.127622D+03 0.189117D+02 0.210421D+02 zx 0.252145D+02 0.373640D+01 0.415730D+01 zy 0.222277D+02 0.329381D+01 0.366486D+01 zz 0.244214D+03 0.361888D+02 0.402654D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H12O2\BESSELMAN\21-M ar-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C15H12O2 C1 keto-enol (chloroform)\\0,1\C,-0.011854922 2,-0.002579071,0.0036262134\C,-0.0064488513,-0.0155524166,1.3806075\C, 1.2121160256,-0.0018170112,2.210453903\C,1.1163818594,0.3270644542,3.5 68982148\C,2.2514288819,0.3577533973,4.3684157181\C,3.4967789486,0.052 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THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 4 hours 11 minutes 51.3 seconds. Elapsed time: 0 days 4 hours 13 minutes 1.7 seconds. File lengths (MBytes): RWF= 756 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 21 18:55:26 2024.