Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632223/Gau-6316.inp" -scrdir="/scratch/webmo-13362/632223/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6317. 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 23-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connec tivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C14H12O2 benzoin L (PCM=ethanol) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.53692 B2 1.4945 B3 1.39982 B4 1.39039 B5 1.39124 B6 1.39411 B7 1.40136 B8 1.08207 B9 1.08317 B10 1.08338 B11 1.08299 B12 1.08101 B13 1.21625 B14 1.52204 B15 1.39468 B16 1.39262 B17 1.39095 B18 1.39365 B19 1.39787 B20 1.08364 B21 1.08346 B22 1.08339 B23 1.08341 B24 1.08438 B25 1.42474 B26 0.96539 B27 1.09373 A1 118.97929 A2 123.34005 A3 120.39775 A4 120.15574 A5 119.91593 A6 118.89535 A7 118.76637 A8 119.93026 A9 120.06105 A10 119.70601 A11 118.65656 A12 120.07263 A13 110.79051 A14 120.50411 A15 120.54259 A16 120.02441 A17 119.76492 A18 119.10625 A19 119.77638 A20 119.78543 A21 120.09861 A22 120.18109 A23 119.82505 A24 107.26501 A25 107.47765 A26 108.44532 D1 16.95595 D2 178.96283 D3 0.45115 D4 -0.28352 D5 -0.16894 D6 179.99599 D7 -179.54201 D8 179.79048 D9 -179.46557 D10 179.59419 D11 -178.23906 D12 73.45059 D13 -62.17881 D14 -178.18462 D15 0.03484 D16 0.12301 D17 -0.1279 D18 -179.6541 D19 179.93971 D20 179.90487 D21 -179.66331 D22 179.51449 D23 -163.9055 D24 -177.64283 D25 -45.7699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5369 estimate D2E/DX2 ! ! R2 R(1,15) 1.522 estimate D2E/DX2 ! ! R3 R(1,26) 1.4247 estimate D2E/DX2 ! ! R4 R(1,28) 1.0937 estimate D2E/DX2 ! ! R5 R(2,3) 1.4945 estimate D2E/DX2 ! ! R6 R(2,14) 1.2163 estimate D2E/DX2 ! ! R7 R(3,4) 1.3998 estimate D2E/DX2 ! ! R8 R(3,8) 1.4014 estimate D2E/DX2 ! ! R9 R(4,5) 1.3904 estimate D2E/DX2 ! ! R10 R(4,13) 1.081 estimate D2E/DX2 ! ! R11 R(5,6) 1.3912 estimate D2E/DX2 ! ! R12 R(5,12) 1.083 estimate D2E/DX2 ! ! R13 R(6,7) 1.3941 estimate D2E/DX2 ! ! R14 R(6,11) 1.0834 estimate D2E/DX2 ! ! R15 R(7,8) 1.3865 estimate D2E/DX2 ! ! R16 R(7,10) 1.0832 estimate D2E/DX2 ! ! R17 R(8,9) 1.0821 estimate D2E/DX2 ! ! R18 R(15,16) 1.3947 estimate D2E/DX2 ! ! R19 R(15,20) 1.3979 estimate D2E/DX2 ! ! R20 R(16,17) 1.3926 estimate D2E/DX2 ! ! R21 R(16,25) 1.0844 estimate D2E/DX2 ! ! R22 R(17,18) 1.3909 estimate D2E/DX2 ! ! R23 R(17,24) 1.0834 estimate D2E/DX2 ! ! R24 R(18,19) 1.3937 estimate D2E/DX2 ! ! R25 R(18,23) 1.0834 estimate D2E/DX2 ! ! R26 R(19,20) 1.3898 estimate D2E/DX2 ! ! R27 R(19,22) 1.0835 estimate D2E/DX2 ! ! R28 R(20,21) 1.0836 estimate D2E/DX2 ! ! R29 R(26,27) 0.9654 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.7905 estimate D2E/DX2 ! ! A2 A(2,1,26) 107.265 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.4453 estimate D2E/DX2 ! ! A4 A(15,1,26) 112.0999 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.7011 estimate D2E/DX2 ! ! A6 A(26,1,28) 109.4676 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.9793 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.0726 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.9242 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.3401 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.7592 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.8953 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3978 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.94 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.6566 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1557 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.706 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.1382 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9159 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.023 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.061 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.973 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0968 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9303 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.6599 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.7664 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.5731 estimate D2E/DX2 ! ! A28 A(1,15,16) 120.5041 estimate D2E/DX2 ! ! A29 A(1,15,20) 120.3609 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.1062 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.5426 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.8251 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.6314 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.0244 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.7942 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.1811 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.7649 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.1364 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.0986 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.1607 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0537 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.7854 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.4009 estimate D2E/DX2 ! ! A44 A(15,20,21) 119.7764 estimate D2E/DX2 ! ! A45 A(19,20,21) 119.8221 estimate D2E/DX2 ! ! A46 A(1,26,27) 107.4776 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 73.4506 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -104.7885 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -163.9055 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 17.8554 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -45.7699 estimate D2E/DX2 ! ! D6 D(28,1,2,14) 135.991 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -62.1788 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 119.789 estimate D2E/DX2 ! ! D9 D(26,1,15,16) 178.0322 estimate D2E/DX2 ! ! D10 D(26,1,15,20) 0.0 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 56.8875 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -121.1447 estimate D2E/DX2 ! ! D13 D(2,1,26,27) -177.6428 estimate D2E/DX2 ! ! D14 D(15,1,26,27) -55.8146 estimate D2E/DX2 ! ! D15 D(28,1,26,27) 64.8875 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 16.9559 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -163.903 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -164.8205 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 14.3205 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 178.9628 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -0.1604 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -0.1689 estimate D2E/DX2 ! ! D23 D(8,3,4,13) -179.2922 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -179.462 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 0.8157 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -0.2817 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 179.996 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.4511 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -179.4656 estimate D2E/DX2 ! ! D30 D(13,4,5,6) 179.5942 estimate D2E/DX2 ! ! D31 D(13,4,5,12) -0.3225 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.2835 estimate D2E/DX2 ! ! D33 D(4,5,6,11) 179.7608 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 179.6328 estimate D2E/DX2 ! ! D35 D(12,5,6,11) -0.3228 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.1652 estimate D2E/DX2 ! ! D37 D(5,6,7,10) 179.8263 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 179.7905 estimate D2E/DX2 ! ! D39 D(11,6,7,10) -0.2181 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.4495 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.8332 estimate D2E/DX2 ! ! D42 D(10,7,8,3) -179.542 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.1753 estimate D2E/DX2 ! ! D44 D(1,15,16,17) -178.1846 estimate D2E/DX2 ! ! D45 D(1,15,16,25) 1.4578 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.1279 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.5145 estimate D2E/DX2 ! ! D48 D(1,15,20,19) 178.1235 estimate D2E/DX2 ! ! D49 D(1,15,20,21) -1.5945 estimate D2E/DX2 ! ! D50 D(16,15,20,19) 0.064 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.6541 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.0348 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.822 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.6082 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.1789 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 0.123 estimate D2E/DX2 ! ! D57 D(16,17,18,23) -179.9686 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.6633 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.245 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.1868 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.967 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.9049 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.0586 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.093 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.811 estimate D2E/DX2 ! ! D66 D(22,19,20,15) 179.9397 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.3424 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 152 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.536916 3 6 0 1.307377 0.000000 2.260989 4 6 0 2.522358 0.341052 1.655184 5 6 0 3.700829 0.341034 2.393020 6 6 0 3.682261 -0.007858 3.739673 7 6 0 2.478227 -0.352530 4.352075 8 6 0 1.301093 -0.343828 3.619495 9 1 0 0.360741 -0.607045 4.085687 10 1 0 2.460812 -0.627367 5.399656 11 1 0 4.602383 -0.010893 4.311589 12 1 0 4.633222 0.615149 1.915134 13 1 0 2.563677 0.622595 0.612302 14 8 0 -1.052039 -0.032344 2.146378 15 6 0 0.405312 -1.363989 -0.540252 16 6 0 1.669256 -1.886518 -0.267231 17 6 0 2.054676 -3.117459 -0.792235 18 6 0 1.176991 -3.836510 -1.596827 19 6 0 -0.086503 -3.319348 -1.876804 20 6 0 -0.470547 -2.091448 -1.351256 21 1 0 -1.453152 -1.693063 -1.575002 22 1 0 -0.773688 -3.875237 -2.503415 23 1 0 1.474758 -4.794534 -2.005790 24 1 0 3.040525 -3.510595 -0.574703 25 1 0 2.360907 -1.328371 0.354034 26 8 0 -1.307216 0.377173 -0.422850 27 1 0 -1.321380 0.341842 -1.387485 28 1 0 0.723729 0.743445 -0.346056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536916 0.000000 3 C 2.611763 1.494495 0.000000 4 C 3.036156 2.548057 1.399820 0.000000 5 C 4.420292 3.813837 2.421228 1.390394 0.000000 6 C 5.248263 4.290833 2.797614 2.410852 1.391239 7 C 5.020602 3.767095 2.422356 2.785000 2.411158 8 C 3.861581 2.479556 1.401355 2.412275 2.780649 9 H 4.146260 2.644782 2.143396 3.388041 3.862663 10 H 5.967032 4.622764 3.402239 3.868164 3.393420 11 H 6.306493 5.374092 3.880998 3.392176 2.148851 12 H 5.051029 4.689158 3.399892 2.144399 1.082992 13 H 2.708316 2.795528 2.164274 1.081007 2.131513 14 O 2.390559 1.216255 2.362419 3.627259 4.773886 15 C 1.522043 2.517811 3.243631 3.494136 4.729865 16 C 2.533136 3.098437 3.175185 3.063581 4.020722 17 C 3.816789 4.400589 4.427096 4.262614 4.981650 18 C 4.319025 5.091607 5.442293 5.462381 6.304007 19 C 3.814177 4.762251 5.484734 5.716609 6.780389 20 C 2.534060 3.596819 4.536902 4.890114 6.110396 21 H 2.731070 3.829118 5.020141 5.511479 6.815150 22 H 4.677943 5.651578 6.484431 6.777534 7.859601 23 H 5.402375 6.141110 6.420356 6.393311 7.118916 24 H 4.679675 5.101765 4.834174 4.480634 4.906978 25 H 2.731994 2.955953 2.551660 2.122741 2.956310 26 O 1.424737 2.385740 3.765814 4.357198 5.745515 27 H 1.946283 3.227232 4.509832 4.902261 6.286080 28 H 1.093732 2.149902 2.773092 2.720652 4.065414 6 7 8 9 10 6 C 0.000000 7 C 1.394107 0.000000 8 C 2.407755 1.386504 0.000000 9 H 3.392823 2.149300 1.082072 0.000000 10 H 2.152039 1.083173 2.143436 2.477343 0.000000 11 H 1.083384 2.151835 3.389448 4.289284 2.479971 12 H 2.149746 3.393978 3.863621 4.945619 4.290117 13 H 3.380703 3.865757 3.401662 4.292941 4.948914 14 O 4.995276 4.174973 2.793622 2.467214 4.824727 15 C 5.558350 5.408780 4.375689 4.687672 6.328523 16 C 4.861773 4.934120 4.197865 4.721987 5.858808 17 C 5.732088 5.855608 5.265385 5.741578 6.686181 18 C 7.029451 7.015751 6.278873 6.586856 7.803689 19 C 7.530894 7.360624 6.402222 6.565662 8.165932 20 C 6.892367 6.651849 5.558889 5.696915 7.504080 21 H 7.580116 7.237611 6.032338 6.042603 8.068499 22 H 8.590009 8.365534 7.366519 7.442062 9.136147 23 H 7.797158 7.820536 7.175149 7.475439 8.554426 24 H 5.594179 5.879005 5.535823 6.109917 6.658982 25 H 3.866818 4.117082 3.571521 4.294905 5.095065 26 O 6.509204 6.136934 4.864532 4.906901 7.007761 27 H 7.172620 6.918217 5.693625 5.803924 7.830047 28 H 5.100054 5.133407 4.152242 4.647142 6.157093 11 12 13 14 15 11 H 0.000000 12 H 2.477070 0.000000 13 H 4.271107 2.445494 0.000000 14 O 6.054840 5.726684 3.981926 0.000000 15 C 6.556420 5.274574 3.151735 3.333936 0.000000 16 C 5.752112 4.450410 2.805212 4.082758 1.394680 17 C 6.495427 5.283096 4.027382 5.273050 2.420446 18 C 7.828029 6.640532 5.165923 5.783756 2.797356 19 C 8.439653 7.220448 5.362650 5.284188 2.419025 20 C 7.882331 6.636522 4.519746 4.100181 1.397874 21 H 8.611107 7.385989 5.126547 4.094820 2.152413 22 H 9.501557 8.301917 6.409071 6.038699 3.398591 23 H 8.519069 7.390142 6.114363 6.804679 3.880742 24 H 6.209925 5.075208 4.326618 6.020930 3.399038 25 H 4.735209 3.373087 1.978405 4.066986 2.150667 26 O 7.582142 6.388397 4.014423 2.614145 2.445031 27 H 8.227688 6.814637 4.378543 3.563811 2.570822 28 H 6.107916 4.518138 2.078091 3.157124 2.140182 16 17 18 19 20 16 C 0.000000 17 C 1.392621 0.000000 18 C 2.410937 1.390947 0.000000 19 C 2.779643 2.408672 1.393651 0.000000 20 C 2.407460 2.782437 2.412453 1.389758 0.000000 21 H 3.390740 3.866068 3.393006 2.145603 1.083644 22 H 3.863095 3.391462 2.151407 1.083456 2.145057 23 H 3.393666 2.149791 1.083386 2.151825 3.394009 24 H 2.147684 1.083409 2.150283 3.392691 3.865830 25 H 1.084380 2.146752 3.390911 3.863993 3.392260 26 O 3.742713 4.863252 5.030371 4.155525 2.766955 27 H 3.894157 4.870200 4.872814 3.894697 2.578009 28 H 2.795879 4.108172 4.769263 4.416554 3.236254 21 22 23 24 25 21 H 0.000000 22 H 2.466881 0.000000 23 H 4.286881 2.479566 0.000000 24 H 4.949460 4.289653 2.479543 0.000000 25 H 4.289665 4.947447 4.285827 2.467091 0.000000 26 O 2.373737 4.764073 6.082074 5.834437 4.119169 27 H 2.047771 4.396479 5.880735 5.876062 4.402469 28 H 3.490801 5.313068 5.829920 4.849401 2.731831 26 27 28 26 O 0.000000 27 H 0.965386 0.000000 28 H 2.065138 2.329878 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755233 1.292736 0.752552 2 6 0 -0.485666 1.465186 -0.137695 3 6 0 -1.602082 0.478313 -0.022744 4 6 0 -1.752933 -0.389386 1.065300 5 6 0 -2.828018 -1.269409 1.119577 6 6 0 -3.758639 -1.300480 0.085883 7 6 0 -3.616021 -0.443033 -1.004061 8 6 0 -2.549434 0.441400 -1.054712 9 1 0 -2.430836 1.113089 -1.894741 10 1 0 -4.337291 -0.466716 -1.811818 11 1 0 -4.593383 -1.989758 0.128546 12 1 0 -2.938594 -1.929743 1.970813 13 1 0 -1.048046 -0.380912 1.884836 14 8 0 -0.535982 2.374785 -0.943532 15 6 0 1.609498 0.129473 0.269160 16 6 0 1.098242 -1.168082 0.259097 17 6 0 1.891424 -2.238128 -0.147421 18 6 0 3.205370 -2.018059 -0.547236 19 6 0 3.724352 -0.724686 -0.536745 20 6 0 2.931470 0.342575 -0.132123 21 1 0 3.341556 1.345587 -0.123168 22 1 0 4.747375 -0.547996 -0.846716 23 1 0 3.823878 -2.849102 -0.864314 24 1 0 1.482793 -3.241520 -0.147750 25 1 0 0.076754 -1.347745 0.575582 26 8 0 1.467183 2.526615 0.729198 27 1 0 2.266887 2.409966 1.257249 28 1 0 0.422516 1.083136 1.773149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8814775 0.3815197 0.3026948 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1014.8488888844 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.55D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 9.49D-07 NBFU= 503 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= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 162. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1051 254. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 162. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 2123 2112. Error on total polarization charges = 0.01775 SCF Done: E(RB3LYP) = -691.359690086 A.U. after 14 cycles NFock= 14 Conv=0.50D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14279 -19.12995 -10.27924 -10.24995 -10.20039 Alpha occ. eigenvalues -- -10.19749 -10.19679 -10.19281 -10.19153 -10.18941 Alpha occ. eigenvalues -- -10.18833 -10.18281 -10.18186 -10.18164 -10.17989 Alpha occ. eigenvalues -- -10.17934 -1.07014 -1.03942 -0.88100 -0.87082 Alpha occ. eigenvalues -- -0.79884 -0.77228 -0.76787 -0.75754 -0.71820 Alpha occ. eigenvalues -- -0.64648 -0.62957 -0.61538 -0.60639 -0.56877 Alpha occ. eigenvalues -- -0.55162 -0.52704 -0.51810 -0.49191 -0.47808 Alpha occ. eigenvalues -- -0.47251 -0.46518 -0.45379 -0.44783 -0.44203 Alpha occ. eigenvalues -- -0.44083 -0.43222 -0.40703 -0.38704 -0.38089 Alpha occ. eigenvalues -- -0.37712 -0.37400 -0.36151 -0.35657 -0.35240 Alpha occ. eigenvalues -- -0.30481 -0.28533 -0.27618 -0.27397 -0.26631 Alpha occ. eigenvalues -- -0.25518 Alpha virt. eigenvalues -- -0.07900 -0.03150 -0.02812 -0.02278 -0.00426 Alpha virt. eigenvalues -- 0.00845 0.01210 0.01747 0.02328 0.02910 Alpha virt. eigenvalues -- 0.03641 0.03898 0.04193 0.04893 0.05092 Alpha virt. eigenvalues -- 0.06015 0.06508 0.06596 0.07645 0.08217 Alpha virt. eigenvalues -- 0.08527 0.09485 0.09715 0.10351 0.11085 Alpha virt. eigenvalues -- 0.11189 0.11609 0.11878 0.12235 0.12657 Alpha virt. eigenvalues -- 0.12709 0.13254 0.13877 0.14497 0.15047 Alpha virt. eigenvalues -- 0.15314 0.15432 0.16080 0.16211 0.16741 Alpha virt. eigenvalues -- 0.16897 0.17256 0.17385 0.18261 0.18750 Alpha virt. eigenvalues -- 0.19163 0.19469 0.19737 0.19993 0.20185 Alpha virt. eigenvalues -- 0.20551 0.20737 0.21415 0.21557 0.22043 Alpha virt. eigenvalues -- 0.22325 0.22444 0.22637 0.23254 0.23352 Alpha virt. eigenvalues -- 0.23954 0.24123 0.24446 0.24943 0.25407 Alpha virt. eigenvalues -- 0.25672 0.25805 0.26556 0.26728 0.26966 Alpha virt. eigenvalues -- 0.27862 0.28233 0.28577 0.29174 0.29495 Alpha virt. eigenvalues -- 0.29712 0.30375 0.31145 0.31267 0.32155 Alpha virt. eigenvalues -- 0.32335 0.33029 0.33162 0.33740 0.34757 Alpha virt. eigenvalues -- 0.35593 0.35862 0.37095 0.38194 0.38844 Alpha virt. eigenvalues -- 0.39891 0.41193 0.43770 0.44708 0.45795 Alpha virt. eigenvalues -- 0.46493 0.46933 0.47523 0.48667 0.49391 Alpha virt. eigenvalues -- 0.49526 0.49818 0.50435 0.51271 0.51882 Alpha virt. eigenvalues -- 0.52066 0.52364 0.52670 0.53079 0.53921 Alpha virt. eigenvalues -- 0.55092 0.55494 0.56361 0.56943 0.57795 Alpha virt. eigenvalues -- 0.57871 0.59190 0.59531 0.59960 0.60770 Alpha virt. eigenvalues -- 0.61575 0.61820 0.62628 0.63560 0.63639 Alpha virt. eigenvalues -- 0.63692 0.64355 0.64478 0.64574 0.65357 Alpha virt. eigenvalues -- 0.66050 0.67168 0.67610 0.67888 0.69431 Alpha virt. eigenvalues -- 0.70041 0.70657 0.71074 0.72340 0.72626 Alpha virt. eigenvalues -- 0.73057 0.73249 0.73920 0.75026 0.75779 Alpha virt. eigenvalues -- 0.76521 0.77229 0.77787 0.78145 0.78970 Alpha virt. eigenvalues -- 0.79412 0.80006 0.80299 0.80496 0.81198 Alpha virt. eigenvalues -- 0.81609 0.81729 0.82180 0.82978 0.83309 Alpha virt. eigenvalues -- 0.83821 0.84681 0.85395 0.86152 0.87100 Alpha virt. eigenvalues -- 0.88404 0.90027 0.90812 0.92028 0.92708 Alpha virt. eigenvalues -- 0.96455 0.97998 0.98961 0.99478 1.01965 Alpha virt. eigenvalues -- 1.03145 1.04001 1.06457 1.06760 1.08746 Alpha virt. eigenvalues -- 1.09209 1.10364 1.11916 1.12765 1.12949 Alpha virt. eigenvalues -- 1.14398 1.14799 1.15948 1.16596 1.17141 Alpha virt. eigenvalues -- 1.17502 1.18869 1.20267 1.22037 1.22244 Alpha virt. eigenvalues -- 1.22754 1.23528 1.24124 1.25096 1.25433 Alpha virt. eigenvalues -- 1.27300 1.28054 1.28903 1.30487 1.31958 Alpha virt. eigenvalues -- 1.32270 1.32682 1.32958 1.33449 1.34450 Alpha virt. eigenvalues -- 1.35123 1.35616 1.36326 1.37636 1.37915 Alpha virt. eigenvalues -- 1.40328 1.41653 1.42563 1.44556 1.45320 Alpha virt. eigenvalues -- 1.47088 1.48462 1.48730 1.50422 1.52124 Alpha virt. eigenvalues -- 1.53861 1.55054 1.55710 1.57069 1.57948 Alpha virt. eigenvalues -- 1.58823 1.59022 1.60426 1.61205 1.62435 Alpha virt. eigenvalues -- 1.65098 1.66247 1.67414 1.68402 1.69391 Alpha virt. eigenvalues -- 1.70487 1.73563 1.75184 1.76734 1.77971 Alpha virt. eigenvalues -- 1.78328 1.78740 1.81198 1.83532 1.88570 Alpha virt. eigenvalues -- 1.89251 1.92039 1.92906 1.93885 1.95271 Alpha virt. eigenvalues -- 1.96353 2.01344 2.02264 2.03710 2.08802 Alpha virt. eigenvalues -- 2.09762 2.12263 2.15535 2.16971 2.18724 Alpha virt. eigenvalues -- 2.20552 2.24194 2.25233 2.32239 2.33306 Alpha virt. eigenvalues -- 2.33949 2.34630 2.36949 2.38181 2.40506 Alpha virt. eigenvalues -- 2.47806 2.48909 2.55713 2.58329 2.61397 Alpha virt. eigenvalues -- 2.62437 2.63507 2.65041 2.65785 2.66061 Alpha virt. eigenvalues -- 2.66500 2.67272 2.67439 2.69257 2.73569 Alpha virt. eigenvalues -- 2.74626 2.74948 2.75849 2.76843 2.78231 Alpha virt. eigenvalues -- 2.79720 2.80665 2.83241 2.83763 2.84231 Alpha virt. eigenvalues -- 2.84512 2.87165 2.87930 2.89726 2.90955 Alpha virt. eigenvalues -- 2.92667 2.94355 2.94979 2.97482 2.97967 Alpha virt. eigenvalues -- 2.98911 3.02831 3.04382 3.07120 3.09483 Alpha virt. eigenvalues -- 3.10554 3.11317 3.11370 3.12740 3.13959 Alpha virt. eigenvalues -- 3.15152 3.16137 3.16696 3.18478 3.20734 Alpha virt. eigenvalues -- 3.22100 3.23365 3.24219 3.27729 3.28470 Alpha virt. eigenvalues -- 3.29543 3.29794 3.30309 3.31651 3.32426 Alpha virt. eigenvalues -- 3.32746 3.34821 3.36252 3.37258 3.40691 Alpha virt. eigenvalues -- 3.41347 3.41678 3.43036 3.44197 3.45129 Alpha virt. eigenvalues -- 3.46738 3.47355 3.48894 3.49579 3.50479 Alpha virt. eigenvalues -- 3.51434 3.53217 3.54203 3.56584 3.57291 Alpha virt. eigenvalues -- 3.57670 3.58645 3.59232 3.60078 3.60886 Alpha virt. eigenvalues -- 3.61343 3.62022 3.64379 3.64994 3.65581 Alpha virt. eigenvalues -- 3.66514 3.68806 3.69593 3.70382 3.71772 Alpha virt. eigenvalues -- 3.72672 3.74715 3.75430 3.75551 3.76473 Alpha virt. eigenvalues -- 3.77496 3.78212 3.79153 3.80566 3.82583 Alpha virt. eigenvalues -- 3.85777 3.87351 3.88205 3.88540 3.90853 Alpha virt. eigenvalues -- 3.91628 3.93118 3.93381 3.94629 3.95319 Alpha virt. eigenvalues -- 3.96491 3.97470 4.01108 4.03209 4.03999 Alpha virt. eigenvalues -- 4.07854 4.09522 4.10467 4.12515 4.17230 Alpha virt. eigenvalues -- 4.20718 4.27817 4.33794 4.53240 4.53577 Alpha virt. eigenvalues -- 4.55036 4.58598 4.65124 4.65865 4.82075 Alpha virt. eigenvalues -- 4.83948 4.85117 4.91207 5.10702 5.14308 Alpha virt. eigenvalues -- 5.28741 5.29767 5.39147 5.50992 5.88516 Alpha virt. eigenvalues -- 6.06024 6.82332 6.86912 6.88874 7.02299 Alpha virt. eigenvalues -- 7.04320 7.10132 7.18235 7.26577 7.28199 Alpha virt. eigenvalues -- 7.39368 23.66680 23.68724 23.89641 23.98467 Alpha virt. eigenvalues -- 23.99888 24.00824 24.04567 24.07739 24.10290 Alpha virt. eigenvalues -- 24.11867 24.12876 24.14516 24.18504 24.22389 Alpha virt. eigenvalues -- 50.01544 50.05078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.554640 -0.418981 -0.318125 0.040490 -0.217029 0.015859 2 C -0.418981 8.118606 -2.848306 0.781595 0.527668 -0.041107 3 C -0.318125 -2.848306 9.629493 -0.989108 -0.423315 -0.411563 4 C 0.040490 0.781595 -0.989108 8.631914 -0.364877 0.214072 5 C -0.217029 0.527668 -0.423315 -0.364877 6.473722 0.194108 6 C 0.015859 -0.041107 -0.411563 0.214072 0.194108 5.296095 7 C -0.146745 -0.365984 0.219874 -0.084321 0.307888 0.287847 8 C -0.250725 0.195465 -0.333369 -1.565451 -0.574616 0.206112 9 H -0.000586 -0.010103 -0.100967 0.008956 -0.009372 0.028126 10 H -0.000066 0.001749 0.019942 -0.010404 0.024857 -0.080784 11 H 0.000111 -0.000082 -0.006330 0.031180 -0.075358 0.453236 12 H 0.000218 -0.002894 0.018053 -0.045329 0.445783 -0.084663 13 H -0.007879 -0.020003 -0.029743 0.397352 -0.067628 0.020790 14 O 0.177867 0.215146 0.042927 -0.087669 -0.030203 0.000182 15 C -2.230215 -0.224392 0.836625 -0.884839 0.184206 -0.012504 16 C -0.583116 0.410025 -0.314455 0.863008 -0.099325 0.002808 17 C 0.385599 0.236225 -0.422829 0.130928 -0.008996 0.003598 18 C -0.116381 0.002826 -0.011377 0.065815 0.003480 -0.003261 19 C -0.646993 -0.156265 0.224102 -0.092882 -0.013232 0.001297 20 C 0.417581 -0.229793 0.148569 -0.198623 0.004993 0.002024 21 H -0.027618 -0.016588 0.009579 -0.003742 -0.000203 0.000019 22 H 0.002075 0.000107 0.000084 -0.000308 -0.000020 0.000001 23 H 0.002584 -0.000526 0.000065 -0.000007 0.000005 -0.000003 24 H -0.000721 -0.000897 0.003975 -0.000865 -0.002242 -0.000123 25 H 0.037488 -0.004632 0.020769 -0.078579 0.000018 0.001737 26 O 0.041548 0.124327 -0.071684 0.037545 -0.002497 -0.000253 27 H 0.089781 -0.054161 0.008391 -0.004883 0.000124 0.000117 28 H 0.228467 -0.063150 0.051192 -0.045511 0.017869 -0.001128 7 8 9 10 11 12 1 C -0.146745 -0.250725 -0.000586 -0.000066 0.000111 0.000218 2 C -0.365984 0.195465 -0.010103 0.001749 -0.000082 -0.002894 3 C 0.219874 -0.333369 -0.100967 0.019942 -0.006330 0.018053 4 C -0.084321 -1.565451 0.008956 -0.010404 0.031180 -0.045329 5 C 0.307888 -0.574616 -0.009372 0.024857 -0.075358 0.445783 6 C 0.287847 0.206112 0.028126 -0.080784 0.453236 -0.084663 7 C 6.516777 -1.000596 -0.056657 0.445453 -0.077203 0.024892 8 C -1.000596 8.631295 0.477326 -0.056263 0.018870 -0.005370 9 H -0.056657 0.477326 0.532561 -0.005515 -0.000311 0.000082 10 H 0.445453 -0.056263 -0.005515 0.553066 -0.005089 -0.000335 11 H -0.077203 0.018870 -0.000311 -0.005089 0.551379 -0.005099 12 H 0.024892 -0.005370 0.000082 -0.000335 -0.005099 0.546630 13 H -0.006074 0.035424 -0.000316 0.000102 -0.000390 -0.005070 14 O 0.042113 -0.057167 0.009758 0.000172 -0.000002 0.000030 15 C -0.024110 0.360546 0.005541 0.000385 -0.000329 0.000586 16 C 0.090524 -0.392841 -0.004915 -0.000367 -0.000221 -0.000663 17 C -0.032025 0.064023 0.000571 -0.000099 0.000234 -0.000545 18 C 0.007344 -0.036952 -0.000197 -0.000009 0.000023 -0.000092 19 C 0.001707 0.048469 0.000330 0.000006 0.000001 0.000058 20 C 0.003486 0.076653 0.000689 0.000054 -0.000037 0.000169 21 H -0.000071 0.000489 -0.000000 0.000000 0.000000 0.000000 22 H 0.000003 0.000128 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000006 0.000011 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000374 0.000961 0.000000 -0.000000 0.000000 0.000001 25 H -0.004365 0.010680 -0.000061 0.000018 -0.000005 -0.000217 26 O 0.004594 0.016496 0.000069 -0.000000 -0.000000 -0.000002 27 H -0.001444 -0.005411 0.000002 0.000000 -0.000000 0.000000 28 H 0.002933 0.020002 0.000022 -0.000000 -0.000000 0.000008 13 14 15 16 17 18 1 C -0.007879 0.177867 -2.230215 -0.583116 0.385599 -0.116381 2 C -0.020003 0.215146 -0.224392 0.410025 0.236225 0.002826 3 C -0.029743 0.042927 0.836625 -0.314455 -0.422829 -0.011377 4 C 0.397352 -0.087669 -0.884839 0.863008 0.130928 0.065815 5 C -0.067628 -0.030203 0.184206 -0.099325 -0.008996 0.003480 6 C 0.020790 0.000182 -0.012504 0.002808 0.003598 -0.003261 7 C -0.006074 0.042113 -0.024110 0.090524 -0.032025 0.007344 8 C 0.035424 -0.057167 0.360546 -0.392841 0.064023 -0.036952 9 H -0.000316 0.009758 0.005541 -0.004915 0.000571 -0.000197 10 H 0.000102 0.000172 0.000385 -0.000367 -0.000099 -0.000009 11 H -0.000390 -0.000002 -0.000329 -0.000221 0.000234 0.000023 12 H -0.005070 0.000030 0.000586 -0.000663 -0.000545 -0.000092 13 H 0.538588 0.001264 0.005377 -0.016007 0.004618 -0.001488 14 O 0.001264 8.201288 0.000766 -0.034330 -0.001751 -0.001930 15 C 0.005377 0.000766 10.087470 -2.379188 -0.031039 -0.868051 16 C -0.016007 -0.034330 -2.379188 11.677115 -1.187954 0.751640 17 C 0.004618 -0.001751 -0.031039 -1.187954 6.527550 0.205719 18 C -0.001488 -0.001930 -0.868051 0.751640 0.205719 5.617356 19 C 0.003137 0.000555 -0.291433 -0.621763 -0.260338 0.652289 20 C 0.007551 -0.004234 0.673844 -1.833676 0.268898 -0.526884 21 H 0.000023 0.000878 -0.063544 -0.041298 0.003316 0.019944 22 H 0.000000 -0.000005 0.001256 -0.000956 0.015170 -0.061597 23 H 0.000000 -0.000001 0.005172 0.006766 -0.058396 0.438271 24 H 0.000026 0.000011 0.049333 -0.044100 0.417816 -0.095969 25 H -0.001077 -0.000169 -0.078617 0.392512 -0.032952 0.013914 26 O -0.000185 -0.007115 -0.155020 0.208492 -0.015030 0.017698 27 H 0.000141 -0.001355 -0.004984 -0.050954 -0.004892 -0.000300 28 H 0.003083 0.005030 0.216446 -0.188182 -0.012728 -0.005163 19 20 21 22 23 24 1 C -0.646993 0.417581 -0.027618 0.002075 0.002584 -0.000721 2 C -0.156265 -0.229793 -0.016588 0.000107 -0.000526 -0.000897 3 C 0.224102 0.148569 0.009579 0.000084 0.000065 0.003975 4 C -0.092882 -0.198623 -0.003742 -0.000308 -0.000007 -0.000865 5 C -0.013232 0.004993 -0.000203 -0.000020 0.000005 -0.002242 6 C 0.001297 0.002024 0.000019 0.000001 -0.000003 -0.000123 7 C 0.001707 0.003486 -0.000071 0.000003 -0.000006 -0.000374 8 C 0.048469 0.076653 0.000489 0.000128 0.000011 0.000961 9 H 0.000330 0.000689 -0.000000 -0.000000 0.000000 0.000000 10 H 0.000006 0.000054 0.000000 0.000000 -0.000000 -0.000000 11 H 0.000001 -0.000037 0.000000 -0.000000 -0.000000 0.000000 12 H 0.000058 0.000169 0.000000 0.000000 -0.000000 0.000001 13 H 0.003137 0.007551 0.000023 0.000000 0.000000 0.000026 14 O 0.000555 -0.004234 0.000878 -0.000005 -0.000001 0.000011 15 C -0.291433 0.673844 -0.063544 0.001256 0.005172 0.049333 16 C -0.621763 -1.833676 -0.041298 -0.000956 0.006766 -0.044100 17 C -0.260338 0.268898 0.003316 0.015170 -0.058396 0.417816 18 C 0.652289 -0.526884 0.019944 -0.061597 0.438271 -0.095969 19 C 7.557865 -0.728750 0.053745 0.433366 -0.064131 0.017862 20 C -0.728750 7.658634 0.397498 -0.046500 0.012445 -0.001299 21 H 0.053745 0.397498 0.560839 -0.005237 -0.000369 0.000090 22 H 0.433366 -0.046500 -0.005237 0.560742 -0.005213 -0.000357 23 H -0.064131 0.012445 -0.000369 -0.005213 0.563728 -0.005238 24 H 0.017862 -0.001299 0.000090 -0.000357 -0.005238 0.559610 25 H 0.003525 0.014596 -0.000211 0.000094 -0.000373 -0.003870 26 O 0.091701 -0.147607 0.006990 -0.000023 -0.000005 0.000031 27 H 0.028833 0.026394 0.006844 0.000027 -0.000001 0.000001 28 H 0.025571 0.054411 0.000628 0.000011 -0.000001 -0.000014 25 26 27 28 1 C 0.037488 0.041548 0.089781 0.228467 2 C -0.004632 0.124327 -0.054161 -0.063150 3 C 0.020769 -0.071684 0.008391 0.051192 4 C -0.078579 0.037545 -0.004883 -0.045511 5 C 0.000018 -0.002497 0.000124 0.017869 6 C 0.001737 -0.000253 0.000117 -0.001128 7 C -0.004365 0.004594 -0.001444 0.002933 8 C 0.010680 0.016496 -0.005411 0.020002 9 H -0.000061 0.000069 0.000002 0.000022 10 H 0.000018 -0.000000 0.000000 -0.000000 11 H -0.000005 -0.000000 -0.000000 -0.000000 12 H -0.000217 -0.000002 0.000000 0.000008 13 H -0.001077 -0.000185 0.000141 0.003083 14 O -0.000169 -0.007115 -0.001355 0.005030 15 C -0.078617 -0.155020 -0.004984 0.216446 16 C 0.392512 0.208492 -0.050954 -0.188182 17 C -0.032952 -0.015030 -0.004892 -0.012728 18 C 0.013914 0.017698 -0.000300 -0.005163 19 C 0.003525 0.091701 0.028833 0.025571 20 C 0.014596 -0.147607 0.026394 0.054411 21 H -0.000211 0.006990 0.006844 0.000628 22 H 0.000094 -0.000023 0.000027 0.000011 23 H -0.000373 -0.000005 -0.000001 -0.000001 24 H -0.003870 0.000031 0.000001 -0.000014 25 H 0.578075 -0.000899 0.000207 0.001855 26 O -0.000899 8.093203 0.210534 -0.032248 27 H 0.000207 0.210534 0.486045 -0.009120 28 H 0.001855 -0.032248 -0.009120 0.590007 Mulliken charges: 1 1 C -0.029128 2 C -0.155874 3 C 1.047528 4 C -0.745459 5 C -0.295809 6 C -0.092640 7 C -0.155460 8 C 0.115811 9 H 0.124968 10 H 0.113127 11 H 0.115423 12 H 0.113769 13 H 0.138382 14 O -0.472058 15 C 0.820713 16 C -0.608582 17 C -0.194690 18 C -0.066670 19 C -0.268632 20 C -0.051086 21 H 0.097996 22 H 0.107151 23 H 0.105221 24 H 0.106350 25 H 0.130536 26 O -0.420660 27 H 0.280064 28 H 0.139710 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110582 2 C -0.155874 3 C 1.047528 4 C -0.607077 5 C -0.182040 6 C 0.022782 7 C -0.042334 8 C 0.240779 14 O -0.472058 15 C 0.820713 16 C -0.478046 17 C -0.088340 18 C 0.038552 19 C -0.161481 20 C 0.046910 26 O -0.140596 Electronic spatial extent (au): = 3688.3373 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4697 Y= -5.3527 Z= 3.1034 Tot= 6.2051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.0723 YY= -102.7671 ZZ= -90.6900 XY= 6.7509 XZ= 1.9071 YZ= 4.5916 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.4375 YY= -13.2573 ZZ= -1.1802 XY= 6.7509 XZ= 1.9071 YZ= 4.5916 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.5228 YYY= -45.9045 ZZZ= 10.9917 XYY= 6.8467 XXY= -12.0880 XXZ= -16.3217 XZZ= -9.0590 YZZ= 6.5656 YYZ= 14.7723 XYZ= 16.4016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3031.0818 YYYY= -1352.7462 ZZZZ= -404.6749 XXXY= 143.0036 XXXZ= 29.6214 YYYX= 4.8753 YYYZ= 33.2211 ZZZX= 30.9417 ZZZY= -1.8551 XXYY= -694.1478 XXZZ= -610.3274 YYZZ= -286.7764 XXYZ= 26.4707 YYXZ= -15.0286 ZZXY= 30.5287 N-N= 1.014848888884D+03 E-N=-3.640213532507D+03 KE= 6.885581263811D+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 -0.007693780 0.002252507 -0.002239986 2 6 -0.001302975 -0.001250579 0.002514804 3 6 -0.001213331 0.002117274 0.002089593 4 6 0.001108192 0.006396622 0.004683277 5 6 0.000054945 0.000742673 -0.000217134 6 6 -0.000258033 -0.000339989 0.000212490 7 6 0.000437580 -0.000042244 0.000092172 8 6 -0.000183242 0.000287329 -0.000640263 9 1 -0.000005439 0.000004136 -0.000078156 10 1 0.000005576 -0.000031853 -0.000063897 11 1 -0.000020571 0.000019716 -0.000062977 12 1 -0.000042133 0.000023317 -0.000006045 13 1 0.000378120 0.002651945 0.001266380 14 8 0.001077816 0.000122664 -0.001074478 15 6 0.000779132 -0.002849234 -0.001996082 16 6 0.003674273 -0.004767080 -0.002781303 17 6 -0.001568735 0.001556718 -0.000016092 18 6 -0.001497235 -0.001198721 -0.001005422 19 6 0.002517001 -0.001946752 0.000410721 20 6 0.000232473 0.001658115 0.001810900 21 1 0.000752558 -0.002647681 0.000577456 22 1 -0.000017977 0.000203737 -0.000151200 23 1 -0.000076688 -0.000091753 -0.000102954 24 1 0.000044485 0.000046132 0.000118235 25 1 -0.002392947 -0.008384643 -0.005802786 26 8 0.005138657 0.001677151 0.001914437 27 1 0.000050057 0.002697755 0.000475901 28 1 0.000022221 0.001092737 0.000072408 ------------------------------------------------------------------- Cartesian Forces: Max 0.008384643 RMS 0.002203587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025740446 RMS 0.005486241 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00278 0.00474 0.00507 0.00839 0.01365 Eigenvalues --- 0.01469 0.01700 0.02097 0.02142 0.02148 Eigenvalues --- 0.02167 0.02169 0.02173 0.02184 0.02185 Eigenvalues --- 0.02189 0.02194 0.02195 0.02199 0.02205 Eigenvalues --- 0.02205 0.02210 0.02227 0.05860 0.06219 Eigenvalues --- 0.08077 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18200 0.20115 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23473 0.23473 Eigenvalues --- 0.24985 0.24990 0.24997 0.25000 0.28794 Eigenvalues --- 0.30171 0.32962 0.34385 0.35470 0.35558 Eigenvalues --- 0.35580 0.35586 0.35588 0.35589 0.35614 Eigenvalues --- 0.35635 0.35745 0.35873 0.41755 0.42021 Eigenvalues --- 0.42386 0.42445 0.42470 0.45945 0.46241 Eigenvalues --- 0.46342 0.46603 0.46957 0.47024 0.47207 Eigenvalues --- 0.47670 0.54331 0.97062 RFO step: Lambda=-3.39377081D-02 EMin= 2.77621259D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.37459580 RMS(Int)= 0.02535677 Iteration 2 RMS(Cart)= 0.12762477 RMS(Int)= 0.00243356 Iteration 3 RMS(Cart)= 0.00606869 RMS(Int)= 0.00072745 Iteration 4 RMS(Cart)= 0.00001127 RMS(Int)= 0.00072744 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90435 0.00871 0.00000 0.02707 0.02707 2.93142 R2 2.87624 0.02034 0.00000 0.06059 0.06059 2.93683 R3 2.69236 -0.00431 0.00000 -0.00955 -0.00955 2.68281 R4 2.06685 0.00074 0.00000 0.00195 0.00195 2.06880 R5 2.82419 0.00375 0.00000 0.01032 0.01032 2.83451 R6 2.29839 -0.00147 0.00000 -0.00147 -0.00147 2.29692 R7 2.64528 0.00161 0.00000 0.00338 0.00345 2.64872 R8 2.64818 -0.00009 0.00000 -0.00012 -0.00007 2.64811 R9 2.62746 -0.00013 0.00000 -0.00021 -0.00020 2.62726 R10 2.04281 -0.00052 0.00000 -0.00131 -0.00131 2.04149 R11 2.62906 -0.00042 0.00000 -0.00088 -0.00094 2.62812 R12 2.04656 -0.00003 0.00000 -0.00007 -0.00007 2.04649 R13 2.63448 -0.00078 0.00000 -0.00166 -0.00173 2.63275 R14 2.04730 -0.00005 0.00000 -0.00013 -0.00013 2.04717 R15 2.62011 0.00026 0.00000 0.00046 0.00045 2.62056 R16 2.04690 -0.00005 0.00000 -0.00014 -0.00014 2.04676 R17 2.04482 -0.00003 0.00000 -0.00008 -0.00008 2.04474 R18 2.63556 0.00630 0.00000 0.01310 0.01314 2.64870 R19 2.64160 0.00209 0.00000 0.00459 0.00465 2.64625 R20 2.63167 -0.00013 0.00000 -0.00013 -0.00015 2.63152 R21 2.04918 -0.00917 0.00000 -0.02359 -0.02359 2.02559 R22 2.62851 -0.00211 0.00000 -0.00452 -0.00457 2.62394 R23 2.04735 0.00005 0.00000 0.00012 0.00012 2.04747 R24 2.63362 -0.00503 0.00000 -0.01051 -0.01055 2.62307 R25 2.04730 0.00010 0.00000 0.00025 0.00025 2.04756 R26 2.62626 0.00151 0.00000 0.00286 0.00288 2.62914 R27 2.04744 -0.00001 0.00000 -0.00001 -0.00001 2.04742 R28 2.04779 -0.00178 0.00000 -0.00456 -0.00456 2.04323 R29 1.82431 -0.00057 0.00000 -0.00099 -0.00099 1.82332 A1 1.93366 0.01773 0.00000 0.08118 0.07885 2.01251 A2 1.87213 -0.01050 0.00000 -0.06057 -0.05962 1.81251 A3 1.89273 -0.00245 0.00000 0.00640 0.00143 1.89416 A4 1.95651 -0.00767 0.00000 -0.04405 -0.04206 1.91446 A5 1.89719 0.00293 0.00000 0.05259 0.04977 1.94697 A6 1.91057 -0.00013 0.00000 -0.03648 -0.03642 1.87415 A7 2.07658 0.02239 0.00000 0.07975 0.07780 2.15438 A8 2.09566 -0.01192 0.00000 -0.04109 -0.04304 2.05262 A9 2.11053 -0.01034 0.00000 -0.03547 -0.03744 2.07309 A10 2.15269 0.00717 0.00000 0.02492 0.02408 2.17677 A11 2.05529 -0.00493 0.00000 -0.01768 -0.01837 2.03691 A12 2.07512 -0.00229 0.00000 -0.00813 -0.00863 2.06649 A13 2.10134 0.00108 0.00000 0.00439 0.00444 2.10578 A14 2.11080 0.00030 0.00000 0.00204 0.00192 2.11272 A15 2.07095 -0.00140 0.00000 -0.00672 -0.00686 2.06409 A16 2.09711 0.00009 0.00000 0.00023 0.00021 2.09732 A17 2.08926 -0.00007 0.00000 -0.00026 -0.00026 2.08900 A18 2.09681 -0.00002 0.00000 0.00003 0.00003 2.09684 A19 2.09293 -0.00034 0.00000 -0.00178 -0.00191 2.09102 A20 2.09480 0.00012 0.00000 0.00064 0.00066 2.09546 A21 2.09546 0.00022 0.00000 0.00113 0.00115 2.09661 A22 2.09392 0.00014 0.00000 0.00015 0.00010 2.09402 A23 2.09608 -0.00007 0.00000 -0.00006 -0.00004 2.09604 A24 2.09318 -0.00007 0.00000 -0.00009 -0.00007 2.09311 A25 2.10591 0.00131 0.00000 0.00504 0.00510 2.11101 A26 2.07286 -0.00073 0.00000 -0.00293 -0.00297 2.06989 A27 2.10440 -0.00058 0.00000 -0.00216 -0.00220 2.10219 A28 2.10319 0.02574 0.00000 0.09033 0.09028 2.19347 A29 2.10069 -0.01524 0.00000 -0.05408 -0.05414 2.04656 A30 2.07880 -0.01049 0.00000 -0.03606 -0.03597 2.04282 A31 2.10387 0.00342 0.00000 0.01396 0.01399 2.11785 A32 2.09134 0.00348 0.00000 0.01979 0.01978 2.11112 A33 2.08796 -0.00690 0.00000 -0.03375 -0.03376 2.05420 A34 2.09482 0.00282 0.00000 0.00993 0.00987 2.10469 A35 2.09080 -0.00152 0.00000 -0.00555 -0.00552 2.08528 A36 2.09756 -0.00130 0.00000 -0.00438 -0.00435 2.09321 A37 2.09029 -0.00284 0.00000 -0.01357 -0.01365 2.07664 A38 2.09678 0.00155 0.00000 0.00743 0.00747 2.10425 A39 2.09612 0.00130 0.00000 0.00614 0.00618 2.10230 A40 2.09720 0.00121 0.00000 0.00284 0.00283 2.10003 A41 2.09533 -0.00046 0.00000 -0.00067 -0.00066 2.09467 A42 2.09065 -0.00075 0.00000 -0.00218 -0.00217 2.08848 A43 2.10139 0.00588 0.00000 0.02290 0.02295 2.12434 A44 2.09049 -0.00123 0.00000 -0.00260 -0.00266 2.08783 A45 2.09129 -0.00465 0.00000 -0.02024 -0.02030 2.07099 A46 1.87584 0.00134 0.00000 0.00689 0.00689 1.88273 D1 1.28195 0.01679 0.00000 0.34333 0.34408 1.62603 D2 -1.82890 0.01223 0.00000 0.22667 0.22758 -1.60133 D3 -2.86069 0.01136 0.00000 0.29937 0.29845 -2.56225 D4 0.31164 0.00680 0.00000 0.18270 0.18194 0.49358 D5 -0.79884 0.00419 0.00000 0.22673 0.22666 -0.57217 D6 2.37349 -0.00037 0.00000 0.11006 0.11016 2.48365 D7 -1.08522 -0.00707 0.00000 -0.09257 -0.09435 -1.17957 D8 2.09071 -0.00720 0.00000 -0.09827 -0.10012 1.99060 D9 3.10725 -0.00074 0.00000 -0.04174 -0.04169 3.06555 D10 -0.00000 -0.00087 0.00000 -0.04744 -0.04746 -0.04746 D11 0.99287 0.00235 0.00000 -0.00342 -0.00159 0.99129 D12 -2.11437 0.00222 0.00000 -0.00912 -0.00736 -2.12173 D13 -3.10045 -0.00787 0.00000 -0.05771 -0.05800 3.12473 D14 -0.97415 0.00239 0.00000 -0.02461 -0.02412 -0.99826 D15 1.13250 0.00099 0.00000 -0.01191 -0.01211 1.12039 D16 0.29594 0.00669 0.00000 0.14603 0.14612 0.44205 D17 -2.86065 0.00312 0.00000 0.07624 0.07604 -2.78460 D18 -2.87666 0.01127 0.00000 0.26364 0.26384 -2.61282 D19 0.24994 0.00769 0.00000 0.19385 0.19377 0.44371 D20 3.12349 -0.00200 0.00000 -0.03857 -0.03927 3.08422 D21 -0.00280 -0.00074 0.00000 -0.01639 -0.01689 -0.01969 D22 -0.00295 0.00163 0.00000 0.03204 0.03197 0.02902 D23 -3.12924 0.00289 0.00000 0.05422 0.05435 -3.07489 D24 -3.13220 0.00141 0.00000 0.02898 0.02807 -3.10413 D25 0.01424 0.00192 0.00000 0.03860 0.03784 0.05208 D26 -0.00492 -0.00192 0.00000 -0.03731 -0.03709 -0.04201 D27 3.14152 -0.00140 0.00000 -0.02769 -0.02732 3.11420 D28 0.00787 -0.00033 0.00000 -0.00700 -0.00718 0.00069 D29 -3.13227 -0.00003 0.00000 -0.00120 -0.00123 -3.13350 D30 3.13451 -0.00155 0.00000 -0.02861 -0.02888 3.10563 D31 -0.00563 -0.00125 0.00000 -0.02282 -0.02293 -0.02856 D32 -0.00495 -0.00071 0.00000 -0.01342 -0.01334 -0.01829 D33 3.13742 0.00001 0.00000 0.00025 0.00034 3.13776 D34 3.13518 -0.00101 0.00000 -0.01924 -0.01932 3.11587 D35 -0.00563 -0.00030 0.00000 -0.00557 -0.00563 -0.01127 D36 -0.00288 0.00043 0.00000 0.00827 0.00837 0.00549 D37 3.13856 0.00069 0.00000 0.01351 0.01347 -3.13115 D38 3.13794 -0.00029 0.00000 -0.00541 -0.00533 3.13261 D39 -0.00381 -0.00002 0.00000 -0.00017 -0.00022 -0.00403 D40 0.00784 0.00090 0.00000 0.01741 0.01730 0.02515 D41 -3.13868 0.00038 0.00000 0.00761 0.00735 -3.13133 D42 -3.13360 0.00064 0.00000 0.01218 0.01221 -3.12139 D43 0.00306 0.00011 0.00000 0.00238 0.00225 0.00531 D44 -3.10991 0.00013 0.00000 -0.00248 -0.00268 -3.11258 D45 0.02544 0.00002 0.00000 -0.00327 -0.00343 0.02201 D46 -0.00223 0.00016 0.00000 0.00276 0.00272 0.00049 D47 3.13312 0.00004 0.00000 0.00196 0.00196 3.13508 D48 3.10884 0.00067 0.00000 0.00612 0.00588 3.11472 D49 -0.02783 -0.00007 0.00000 -0.00639 -0.00665 -0.03448 D50 0.00112 -0.00017 0.00000 -0.00198 -0.00193 -0.00081 D51 -3.13556 -0.00091 0.00000 -0.01449 -0.01445 3.13318 D52 0.00061 -0.00005 0.00000 -0.00169 -0.00174 -0.00113 D53 3.13849 -0.00002 0.00000 -0.00029 -0.00029 3.13819 D54 -3.13476 0.00003 0.00000 -0.00109 -0.00119 -3.13594 D55 0.00312 0.00006 0.00000 0.00031 0.00026 0.00338 D56 0.00215 -0.00004 0.00000 -0.00013 -0.00011 0.00203 D57 -3.14105 0.00003 0.00000 0.00100 0.00101 -3.14003 D58 -3.13572 -0.00007 0.00000 -0.00153 -0.00156 -3.13728 D59 0.00428 0.00000 0.00000 -0.00041 -0.00044 0.00384 D60 -0.00326 0.00003 0.00000 0.00090 0.00091 -0.00234 D61 3.14102 0.00017 0.00000 0.00232 0.00229 -3.13988 D62 3.13993 -0.00004 0.00000 -0.00022 -0.00021 3.13972 D63 0.00102 0.00010 0.00000 0.00119 0.00116 0.00219 D64 0.00162 0.00008 0.00000 0.00017 0.00015 0.00177 D65 3.13829 0.00083 0.00000 0.01274 0.01260 -3.13229 D66 3.14054 -0.00006 0.00000 -0.00124 -0.00122 3.13932 D67 -0.00598 0.00069 0.00000 0.01133 0.01124 0.00526 Item Value Threshold Converged? Maximum Force 0.025740 0.000450 NO RMS Force 0.005486 0.000300 NO Maximum Displacement 1.857256 0.001800 NO RMS Displacement 0.485101 0.001200 NO Predicted change in Energy=-2.686281D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307640 -0.212993 -0.018987 2 6 0 0.283682 -0.203313 1.532037 3 6 0 1.497024 0.053103 2.375792 4 6 0 2.619403 0.782147 1.959416 5 6 0 3.670910 1.026433 2.835518 6 6 0 3.619612 0.546759 4.139913 7 6 0 2.501015 -0.161326 4.573900 8 6 0 1.446038 -0.391405 3.703761 9 1 0 0.569563 -0.932216 4.035583 10 1 0 2.451963 -0.528631 5.591636 11 1 0 4.441502 0.735072 4.820065 12 1 0 4.527242 1.597966 2.499609 13 1 0 2.675982 1.197718 0.963839 14 8 0 -0.794718 -0.324825 2.079462 15 6 0 0.523350 -1.606929 -0.671411 16 6 0 1.698996 -2.367244 -0.605462 17 6 0 1.805258 -3.594605 -1.254669 18 6 0 0.740375 -4.100487 -1.988237 19 6 0 -0.432719 -3.362685 -2.067211 20 6 0 -0.536635 -2.136865 -1.417421 21 1 0 -1.465840 -1.588764 -1.489715 22 1 0 -1.274626 -3.742275 -2.633749 23 1 0 0.823004 -5.056199 -2.492026 24 1 0 2.729532 -4.155788 -1.186069 25 1 0 2.551153 -2.018479 -0.056685 26 8 0 -0.968401 0.292620 -0.381718 27 1 0 -1.010796 0.325955 -1.345069 28 1 0 1.055099 0.510610 -0.359876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551239 0.000000 3 C 2.687081 1.499956 0.000000 4 C 3.201348 2.570870 1.401645 0.000000 5 C 4.582135 3.832056 2.425799 1.390287 0.000000 6 C 5.370552 4.300239 2.803783 2.410476 1.390743 7 C 5.090007 3.764473 2.426038 2.782029 2.408609 8 C 3.897003 2.470392 1.401317 2.407644 2.777439 9 H 4.126188 2.623123 2.141482 3.383985 3.859381 10 H 6.014718 4.613850 3.404699 3.865126 3.391201 11 H 6.434599 5.383229 3.887094 3.391987 2.148750 12 H 5.237169 4.710478 3.403551 2.144113 1.082954 13 H 2.926618 2.829988 2.166494 1.080311 2.126594 14 O 2.373012 1.215478 2.341521 3.591103 4.726453 15 C 1.554106 2.623502 3.604052 4.125817 5.398174 16 C 2.630708 3.354790 3.845354 4.164662 5.219754 17 C 3.899368 4.645620 5.155679 5.490822 6.447036 18 C 4.379248 5.271514 6.072032 6.553992 7.625087 19 C 3.829349 4.842463 5.927208 6.535197 7.755055 20 C 2.523827 3.620890 4.829099 5.466647 6.767376 21 H 2.683471 3.756499 5.139692 5.848669 7.206462 22 H 4.668659 5.683868 6.868947 7.531999 8.781332 23 H 5.462432 6.327279 7.089071 7.558350 8.572730 24 H 4.772135 5.384454 5.649840 5.855715 6.626822 25 H 2.880026 3.310633 3.364459 3.451495 4.346283 26 O 1.419682 2.340111 3.706689 4.311946 5.693180 27 H 1.946081 3.198990 4.495377 4.930119 6.315564 28 H 1.094762 2.164279 2.808646 2.810674 4.161620 6 7 8 9 10 6 C 0.000000 7 C 1.393193 0.000000 8 C 2.407240 1.386743 0.000000 9 H 3.391320 2.148154 1.082031 0.000000 10 H 2.151131 1.083100 2.143545 2.475401 0.000000 11 H 1.083315 2.151654 3.389379 4.288027 2.480027 12 H 2.149286 3.391665 3.860233 4.942091 4.288337 13 H 3.376630 3.861367 3.397829 4.290598 4.944387 14 O 4.948881 4.136522 2.768351 2.461016 4.787258 15 C 6.113432 5.789147 4.633679 4.755331 6.641388 16 C 5.890566 5.686397 4.747351 4.987407 6.507802 17 C 7.038771 6.800273 5.914014 6.049961 7.529297 18 C 8.212254 7.853565 6.830380 6.808343 8.552319 19 C 8.380545 7.934725 6.757393 6.644987 8.660900 20 C 7.440443 7.001857 5.762303 5.692988 7.787491 21 H 7.881306 7.385184 6.073294 5.924765 8.162021 22 H 9.393183 8.889819 7.667750 7.468431 9.584985 23 H 9.121227 8.758015 7.780505 7.725358 9.407336 24 H 7.160466 7.013216 6.303046 6.505577 7.692243 25 H 5.033238 4.989374 4.243773 4.674754 5.842347 26 O 6.446673 6.066388 4.794637 4.835091 6.932120 27 H 7.181536 6.899598 5.660506 5.747343 7.799929 28 H 5.179395 5.185009 4.180863 4.651619 6.200947 11 12 13 14 15 11 H 0.000000 12 H 2.477187 0.000000 13 H 4.266331 2.438432 0.000000 14 O 6.004356 5.674232 3.950760 0.000000 15 C 7.140952 6.029749 3.895370 3.308836 0.000000 16 C 6.825104 5.776100 4.015739 4.195105 1.401632 17 C 7.911907 6.961795 5.352223 5.344882 2.436049 18 C 9.134218 8.182511 6.366498 5.758325 2.828244 19 C 9.379990 8.370491 6.296710 5.153109 2.438238 20 C 8.481515 7.411811 5.206799 3.946934 1.400333 21 H 8.950431 7.873181 5.562292 3.845383 2.151006 22 H 10.405772 9.409103 7.276914 5.841544 3.412212 23 H 10.004950 9.105807 7.381599 6.775059 3.911764 24 H 7.932528 7.065527 5.769315 6.144942 3.410102 25 H 5.910850 4.849560 3.376532 4.315836 2.158529 26 O 7.518069 6.340983 3.988891 2.543385 2.432596 27 H 8.240376 6.860716 4.436593 3.492509 2.558018 28 H 6.192729 4.627610 2.202634 3.173349 2.205399 16 17 18 19 20 16 C 0.000000 17 C 1.392543 0.000000 18 C 2.415606 1.388529 0.000000 19 C 2.769806 2.392186 1.388070 0.000000 20 C 2.389644 2.763324 2.410891 1.391280 0.000000 21 H 3.376999 3.844311 3.380039 2.132519 1.081232 22 H 3.853192 3.377774 2.145980 1.083449 2.145093 23 H 3.399553 2.152239 1.083521 2.150650 3.394982 24 H 2.144294 1.083473 2.145525 3.377167 3.846742 25 H 1.071898 2.115585 3.368170 3.840912 3.376397 26 O 3.773585 4.854456 4.979980 4.060676 2.676098 27 H 3.891441 4.827952 4.803504 3.802857 2.509092 28 H 2.959217 4.268042 4.900288 4.486760 3.265141 21 22 23 24 25 21 H 0.000000 22 H 2.446015 0.000000 23 H 4.273937 2.479220 0.000000 24 H 4.927774 4.277856 2.480144 0.000000 25 H 4.286545 4.924360 4.259710 2.423927 0.000000 26 O 2.239354 4.630960 6.022656 5.840378 4.223042 27 H 1.973356 4.275605 5.800509 5.839636 4.454636 28 H 3.469732 5.355852 5.965677 5.026091 2.954047 26 27 28 26 O 0.000000 27 H 0.964860 0.000000 28 H 2.035325 2.296220 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637621 1.040780 0.731689 2 6 0 -0.575326 1.120786 -0.232003 3 6 0 -1.816030 0.293680 -0.069466 4 6 0 -2.268406 -0.236510 1.146619 5 6 0 -3.468259 -0.935743 1.212391 6 6 0 -4.234889 -1.117655 0.066376 7 6 0 -3.808130 -0.578153 -1.145153 8 6 0 -2.618710 0.132161 -1.206702 9 1 0 -2.284812 0.562490 -2.141646 10 1 0 -4.406371 -0.708717 -2.038554 11 1 0 -5.167789 -1.665842 0.118919 12 1 0 -3.806686 -1.332279 2.161610 13 1 0 -1.714284 -0.084175 2.061395 14 8 0 -0.543354 1.961679 -1.109080 15 6 0 1.760398 0.054161 0.306016 16 6 0 1.648138 -1.342278 0.262101 17 6 0 2.726531 -2.144580 -0.101978 18 6 0 3.949213 -1.576695 -0.434498 19 6 0 4.081907 -0.195510 -0.396315 20 6 0 3.002947 0.604008 -0.032618 21 1 0 3.133697 1.677236 -0.020337 22 1 0 5.027938 0.265417 -0.654062 23 1 0 4.787614 -2.201270 -0.719117 24 1 0 2.607000 -3.221241 -0.122712 25 1 0 0.727512 -1.829663 0.514826 26 8 0 1.146398 2.366059 0.748344 27 1 0 1.901572 2.385812 1.348575 28 1 0 0.268219 0.819622 1.738235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0356804 0.3012574 0.2659290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.5841658904 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.33D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999112 0.021703 0.019914 -0.030120 Ang= 4.83 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= 15120075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 161. Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 1736 161. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 161. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-14 for 2116 2110. Error on total polarization charges = 0.01809 SCF Done: E(RB3LYP) = -691.359074841 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265875 -0.002601224 -0.002997571 2 6 -0.003309650 0.004943810 0.002697709 3 6 0.001608305 -0.000255433 -0.002491444 4 6 -0.001773210 -0.002120089 -0.003512836 5 6 -0.000250965 0.000058133 0.000907993 6 6 0.000283130 0.000749242 -0.000079403 7 6 -0.000676285 0.000000621 -0.000152791 8 6 0.000474294 -0.002945132 0.000611789 9 1 0.000254168 -0.000180327 0.000259872 10 1 -0.000130944 -0.000082411 -0.000020148 11 1 0.000131650 -0.000233015 -0.000046731 12 1 -0.000153282 0.000116102 -0.000128651 13 1 -0.000629123 -0.001262024 -0.002652052 14 8 0.000452651 -0.005614647 0.001159976 15 6 -0.002454233 -0.001025118 0.000139245 16 6 -0.003692857 0.003845306 0.000086207 17 6 0.000701268 0.001063154 0.001072909 18 6 -0.000652755 -0.000947368 -0.000790661 19 6 -0.000049391 -0.000488836 0.000025785 20 6 -0.001182116 -0.000291170 0.000833019 21 1 -0.000059078 -0.002490352 0.000321189 22 1 -0.000358033 0.000554333 -0.000018195 23 1 0.000233516 0.000131443 0.000062590 24 1 0.000264152 0.000507474 0.000517049 25 1 0.005847654 0.005091204 0.005302867 26 8 -0.001539771 0.006244576 -0.001211660 27 1 0.000944325 0.002995454 0.000069279 28 1 0.005450705 -0.005763706 0.000034664 ------------------------------------------------------------------- Cartesian Forces: Max 0.006244576 RMS 0.002168466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025258696 RMS 0.004788037 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 6.15D-04 DEPred=-2.69D-02 R=-2.29D-02 Trust test=-2.29D-02 RLast= 7.60D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00473 0.00580 0.01130 0.01358 Eigenvalues --- 0.01445 0.01813 0.02106 0.02141 0.02165 Eigenvalues --- 0.02168 0.02173 0.02175 0.02184 0.02185 Eigenvalues --- 0.02189 0.02194 0.02196 0.02199 0.02205 Eigenvalues --- 0.02205 0.02210 0.02227 0.06125 0.06252 Eigenvalues --- 0.08889 0.15857 0.15991 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16041 0.18505 0.20478 0.21968 Eigenvalues --- 0.21996 0.22000 0.22008 0.23260 0.23486 Eigenvalues --- 0.24886 0.24937 0.24964 0.28593 0.29564 Eigenvalues --- 0.31980 0.33702 0.34384 0.35517 0.35580 Eigenvalues --- 0.35586 0.35588 0.35589 0.35614 0.35635 Eigenvalues --- 0.35745 0.35835 0.36619 0.41819 0.42072 Eigenvalues --- 0.42296 0.42439 0.42668 0.45978 0.46241 Eigenvalues --- 0.46365 0.46619 0.46964 0.47027 0.47194 Eigenvalues --- 0.47671 0.54330 0.97058 RFO step: Lambda=-3.56616759D-03 EMin= 3.77233128D-03 Quartic linear search produced a step of -0.61907. Iteration 1 RMS(Cart)= 0.23796910 RMS(Int)= 0.03314790 Iteration 2 RMS(Cart)= 0.16569690 RMS(Int)= 0.00394316 Iteration 3 RMS(Cart)= 0.00856529 RMS(Int)= 0.00127947 Iteration 4 RMS(Cart)= 0.00002285 RMS(Int)= 0.00127943 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93142 -0.00341 -0.01676 0.02089 0.00413 2.93555 R2 2.93683 -0.00872 -0.03751 0.04592 0.00841 2.94524 R3 2.68281 0.00412 0.00591 -0.00523 0.00068 2.68349 R4 2.06880 -0.00010 -0.00120 0.00173 0.00053 2.06933 R5 2.83451 -0.00585 -0.00639 0.00282 -0.00357 2.83094 R6 2.29692 0.00068 0.00091 -0.00114 -0.00023 2.29669 R7 2.64872 -0.00301 -0.00213 0.00058 -0.00159 2.64713 R8 2.64811 0.00068 0.00004 0.00046 0.00048 2.64858 R9 2.62726 0.00025 0.00012 -0.00004 0.00007 2.62734 R10 2.04149 0.00192 0.00081 0.00085 0.00167 2.04316 R11 2.62812 0.00072 0.00058 -0.00023 0.00038 2.62851 R12 2.04649 -0.00002 0.00004 -0.00009 -0.00005 2.04644 R13 2.63275 0.00132 0.00107 -0.00041 0.00069 2.63345 R14 2.04717 0.00003 0.00008 -0.00009 -0.00001 2.04716 R15 2.62056 -0.00044 -0.00028 0.00012 -0.00015 2.62041 R16 2.04676 0.00002 0.00009 -0.00011 -0.00003 2.04673 R17 2.04474 -0.00003 0.00005 -0.00011 -0.00006 2.04468 R18 2.64870 -0.00488 -0.00813 0.00823 0.00008 2.64878 R19 2.64625 0.00022 -0.00288 0.00458 0.00167 2.64792 R20 2.63152 -0.00174 0.00009 -0.00175 -0.00164 2.62988 R21 2.02559 0.00902 0.01460 -0.01242 0.00218 2.02777 R22 2.62394 0.00247 0.00283 -0.00226 0.00060 2.62454 R23 2.04747 -0.00001 -0.00008 0.00011 0.00003 2.04750 R24 2.62307 0.00218 0.00653 -0.00804 -0.00149 2.62158 R25 2.04756 -0.00013 -0.00016 0.00010 -0.00006 2.04750 R26 2.62914 0.00061 -0.00178 0.00340 0.00161 2.63075 R27 2.04742 0.00009 0.00001 0.00009 0.00010 2.04752 R28 2.04323 -0.00123 0.00282 -0.00568 -0.00286 2.04037 R29 1.82332 -0.00001 0.00062 -0.00096 -0.00034 1.82298 A1 2.01251 -0.01767 -0.04881 0.03820 -0.00959 2.00292 A2 1.81251 0.00472 0.03691 -0.03074 0.00559 1.81809 A3 1.89416 0.00481 -0.00089 -0.01014 -0.00825 1.88592 A4 1.91446 0.01566 0.02604 0.00715 0.03203 1.94649 A5 1.94697 -0.00268 -0.03081 0.01095 -0.01839 1.92858 A6 1.87415 -0.00358 0.02255 -0.02229 0.00042 1.87457 A7 2.15438 -0.02050 -0.04816 0.04627 -0.01027 2.14410 A8 2.05262 0.01112 0.02665 -0.01784 0.00038 2.05300 A9 2.07309 0.00961 0.02318 -0.01467 0.00004 2.07313 A10 2.17677 -0.00963 -0.01491 0.00833 -0.00627 2.17050 A11 2.03691 0.00621 0.01138 -0.00675 0.00490 2.04181 A12 2.06649 0.00352 0.00534 -0.00207 0.00340 2.06989 A13 2.10578 -0.00152 -0.00275 0.00128 -0.00152 2.10426 A14 2.11272 -0.00090 -0.00119 -0.00079 -0.00189 2.11083 A15 2.06409 0.00242 0.00424 -0.00080 0.00354 2.06763 A16 2.09732 -0.00012 -0.00013 0.00007 -0.00008 2.09724 A17 2.08900 -0.00014 0.00016 -0.00064 -0.00047 2.08853 A18 2.09684 0.00026 -0.00002 0.00058 0.00057 2.09741 A19 2.09102 0.00046 0.00118 -0.00054 0.00068 2.09170 A20 2.09546 -0.00021 -0.00041 0.00010 -0.00032 2.09514 A21 2.09661 -0.00024 -0.00071 0.00046 -0.00027 2.09634 A22 2.09402 -0.00018 -0.00006 0.00019 0.00014 2.09416 A23 2.09604 0.00025 0.00003 0.00030 0.00032 2.09637 A24 2.09311 -0.00007 0.00004 -0.00050 -0.00045 2.09265 A25 2.11101 -0.00211 -0.00315 0.00114 -0.00207 2.10894 A26 2.06989 0.00142 0.00184 -0.00004 0.00183 2.07172 A27 2.10219 0.00070 0.00136 -0.00109 0.00030 2.10249 A28 2.19347 -0.02526 -0.05589 0.04544 -0.01046 2.18301 A29 2.04656 0.02001 0.03351 -0.01930 0.01421 2.06076 A30 2.04282 0.00526 0.02227 -0.02566 -0.00347 2.03935 A31 2.11785 -0.00096 -0.00866 0.01082 0.00215 2.12000 A32 2.11112 -0.00218 -0.01224 0.01270 0.00047 2.11158 A33 2.05420 0.00314 0.02090 -0.02353 -0.00262 2.05158 A34 2.10469 -0.00081 -0.00611 0.00772 0.00165 2.10634 A35 2.08528 -0.00038 0.00342 -0.00629 -0.00290 2.08239 A36 2.09321 0.00119 0.00269 -0.00143 0.00125 2.09446 A37 2.07664 0.00043 0.00845 -0.01131 -0.00282 2.07382 A38 2.10425 -0.00044 -0.00463 0.00569 0.00104 2.10529 A39 2.10230 0.00002 -0.00383 0.00562 0.00177 2.10407 A40 2.10003 -0.00010 -0.00175 0.00337 0.00163 2.10165 A41 2.09467 0.00070 0.00041 0.00058 0.00099 2.09566 A42 2.08848 -0.00060 0.00134 -0.00396 -0.00262 2.08586 A43 2.12434 -0.00382 -0.01421 0.01507 0.00083 2.12517 A44 2.08783 0.00359 0.00165 0.00456 0.00623 2.09406 A45 2.07099 0.00023 0.01257 -0.01973 -0.00714 2.06385 A46 1.88273 0.00039 -0.00427 0.00727 0.00300 1.88573 D1 1.62603 -0.01076 -0.21301 -0.23168 -0.44487 1.18116 D2 -1.60133 -0.00697 -0.14088 -0.04289 -0.18451 -1.78584 D3 -2.56225 0.00204 -0.18476 -0.22267 -0.40663 -2.96888 D4 0.49358 0.00583 -0.11264 -0.03388 -0.14628 0.34730 D5 -0.57217 0.00223 -0.14032 -0.26688 -0.40698 -0.97915 D6 2.48365 0.00603 -0.06820 -0.07809 -0.14662 2.33703 D7 -1.17957 0.00435 0.05841 -0.05593 0.00351 -1.17606 D8 1.99060 0.00346 0.06198 -0.07564 -0.01261 1.97798 D9 3.06555 -0.00150 0.02581 -0.04616 -0.02043 3.04513 D10 -0.04746 -0.00239 0.02938 -0.06587 -0.03655 -0.08401 D11 0.99129 -0.00551 0.00098 -0.02991 -0.02991 0.96138 D12 -2.12173 -0.00640 0.00455 -0.04963 -0.04603 -2.16776 D13 3.12473 0.00349 0.03591 -0.07653 -0.04057 3.08416 D14 -0.99826 -0.00633 0.01493 -0.04555 -0.03085 -1.02912 D15 1.12039 -0.00260 0.00750 -0.04169 -0.03401 1.08637 D16 0.44205 0.00012 -0.09046 0.09364 0.00291 0.44496 D17 -2.78460 0.00178 -0.04708 0.08666 0.03944 -2.74517 D18 -2.61282 -0.00376 -0.16333 -0.09713 -0.26031 -2.87314 D19 0.44371 -0.00210 -0.11995 -0.10411 -0.22378 0.21992 D20 3.08422 0.00055 0.02431 -0.01365 0.01100 3.09522 D21 -0.01969 0.00019 0.01046 -0.00386 0.00684 -0.01285 D22 0.02902 -0.00123 -0.01979 -0.00636 -0.02613 0.00289 D23 -3.07489 -0.00160 -0.03365 0.00343 -0.03029 -3.10518 D24 -3.10413 0.00024 -0.01738 0.00836 -0.00859 -3.11272 D25 0.05208 -0.00017 -0.02343 0.00776 -0.01530 0.03677 D26 -0.04201 0.00111 0.02296 0.00238 0.02525 -0.01676 D27 3.11420 0.00069 0.01692 0.00179 0.01854 3.13274 D28 0.00069 0.00061 0.00444 0.00631 0.01083 0.01153 D29 -3.13350 0.00028 0.00076 0.00500 0.00577 -3.12772 D30 3.10563 0.00090 0.01788 -0.00321 0.01478 3.12042 D31 -0.02856 0.00057 0.01420 -0.00452 0.00972 -0.01884 D32 -0.01829 0.00024 0.00826 -0.00219 0.00602 -0.01227 D33 3.13776 -0.00029 -0.00021 -0.00393 -0.00418 3.13358 D34 3.11587 0.00057 0.01196 -0.00089 0.01110 3.12697 D35 -0.01127 0.00004 0.00349 -0.00262 0.00090 -0.01037 D36 0.00549 -0.00040 -0.00518 -0.00176 -0.00698 -0.00150 D37 -3.13115 -0.00042 -0.00834 -0.00080 -0.00912 -3.14027 D38 3.13261 0.00013 0.00330 -0.00003 0.00323 3.13584 D39 -0.00403 0.00011 0.00014 0.00093 0.00110 -0.00293 D40 0.02515 -0.00037 -0.01071 0.00168 -0.00897 0.01617 D41 -3.13133 0.00006 -0.00455 0.00229 -0.00213 -3.13346 D42 -3.12139 -0.00035 -0.00756 0.00072 -0.00685 -3.12824 D43 0.00531 0.00008 -0.00140 0.00133 -0.00000 0.00531 D44 -3.11258 -0.00068 0.00166 -0.00963 -0.00775 -3.12033 D45 0.02201 -0.00066 0.00212 -0.01124 -0.00894 0.01307 D46 0.00049 0.00043 -0.00168 0.01014 0.00846 0.00895 D47 3.13508 0.00045 -0.00122 0.00853 0.00727 -3.14083 D48 3.11472 -0.00010 -0.00364 0.00957 0.00619 3.12091 D49 -0.03448 -0.00062 0.00411 -0.00659 -0.00225 -0.03673 D50 -0.00081 -0.00037 0.00119 -0.00961 -0.00845 -0.00926 D51 3.13318 -0.00089 0.00895 -0.02576 -0.01689 3.11629 D52 -0.00113 -0.00017 0.00107 -0.00373 -0.00261 -0.00374 D53 3.13819 -0.00008 0.00018 -0.00210 -0.00192 3.13627 D54 -3.13594 -0.00017 0.00074 -0.00230 -0.00147 -3.13742 D55 0.00338 -0.00008 -0.00016 -0.00067 -0.00078 0.00260 D56 0.00203 -0.00017 0.00007 -0.00366 -0.00361 -0.00158 D57 -3.14003 0.00001 -0.00063 0.00053 -0.00012 -3.14015 D58 -3.13728 -0.00025 0.00097 -0.00529 -0.00430 -3.14158 D59 0.00384 -0.00007 0.00027 -0.00110 -0.00081 0.00303 D60 -0.00234 0.00023 -0.00057 0.00423 0.00364 0.00129 D61 -3.13988 0.00024 -0.00142 0.00646 0.00506 -3.13482 D62 3.13972 0.00005 0.00013 0.00004 0.00015 3.13987 D63 0.00219 0.00006 -0.00072 0.00227 0.00157 0.00376 D64 0.00177 0.00004 -0.00009 0.00261 0.00256 0.00433 D65 -3.13229 0.00054 -0.00780 0.01851 0.01081 -3.12148 D66 3.13932 0.00003 0.00075 0.00040 0.00115 3.14047 D67 0.00526 0.00054 -0.00696 0.01630 0.00940 0.01466 Item Value Threshold Converged? Maximum Force 0.025259 0.000450 NO RMS Force 0.004788 0.000300 NO Maximum Displacement 1.644485 0.001800 NO RMS Displacement 0.397549 0.001200 NO Predicted change in Energy=-4.149051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061846 -0.005069 -0.058914 2 6 0 0.098357 0.121136 1.488945 3 6 0 1.371740 0.085917 2.277276 4 6 0 2.626608 0.445011 1.768747 5 6 0 3.750399 0.435034 2.587282 6 6 0 3.640656 0.053692 3.920423 7 6 0 2.397937 -0.304903 4.439142 8 6 0 1.274329 -0.279224 3.626935 9 1 0 0.304447 -0.548883 4.023583 10 1 0 2.307308 -0.601360 5.476916 11 1 0 4.518878 0.039491 4.554524 12 1 0 4.711114 0.727742 2.182208 13 1 0 2.739558 0.765185 0.742243 14 8 0 -0.959948 0.066408 2.083995 15 6 0 0.479151 -1.401968 -0.609936 16 6 0 1.768608 -1.946023 -0.532538 17 6 0 2.064302 -3.193759 -1.073346 18 6 0 1.080946 -3.942972 -1.706260 19 6 0 -0.203965 -3.426507 -1.788815 20 6 0 -0.498028 -2.178324 -1.246966 21 1 0 -1.513766 -1.818413 -1.314283 22 1 0 -0.988194 -3.996524 -2.272592 23 1 0 1.311931 -4.914870 -2.125797 24 1 0 3.074303 -3.578692 -0.997999 25 1 0 2.567331 -1.408747 -0.058391 26 8 0 -1.279451 0.310860 -0.401888 27 1 0 -1.352425 0.299974 -1.363740 28 1 0 0.700636 0.779140 -0.478529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553424 0.000000 3 C 2.679903 1.498069 0.000000 4 C 3.181339 2.564223 1.400802 0.000000 5 C 4.560863 3.826525 2.424047 1.390326 0.000000 6 C 5.352238 4.297036 2.801598 2.410629 1.390945 7 C 5.077374 3.764737 2.424765 2.783105 2.409574 8 C 3.889827 2.472691 1.401569 2.409572 2.778842 9 H 4.125696 2.629789 2.142819 3.385934 3.860782 10 H 6.003588 4.615775 3.403723 3.866182 3.392139 11 H 6.414899 5.380098 3.884906 3.392003 2.148733 12 H 5.212996 4.703840 3.401822 2.143840 1.082930 13 H 2.899187 2.819274 2.165331 1.081193 2.129547 14 O 2.375127 1.215355 2.339766 3.620236 4.751479 15 C 1.558556 2.621098 3.368458 3.698789 4.929285 16 C 2.627672 3.339054 3.490177 3.427699 4.396613 17 C 3.899570 4.628045 4.739470 4.651271 5.423214 18 C 4.388552 5.262299 5.673188 5.806819 6.687856 19 C 3.843104 4.839512 5.599380 5.971352 7.049731 20 C 2.539284 3.623313 4.587276 5.073437 6.291282 21 H 2.710484 3.770793 4.985169 5.636565 6.929045 22 H 4.683446 5.681978 6.552626 7.009026 8.106253 23 H 5.471824 6.316682 6.663220 6.754567 7.535298 24 H 4.767343 5.360026 5.201491 4.903621 5.424144 25 H 2.871892 3.290991 3.019735 2.603529 3.434933 26 O 1.420043 2.347253 3.775889 4.470677 5.852346 27 H 1.948277 3.205395 4.552350 5.066183 6.455047 28 H 1.095041 2.160246 2.919829 2.978466 4.338048 6 7 8 9 10 6 C 0.000000 7 C 1.393560 0.000000 8 C 2.407585 1.386663 0.000000 9 H 3.391759 2.148236 1.081998 0.000000 10 H 2.151646 1.083085 2.143186 2.475153 0.000000 11 H 1.083310 2.151816 3.389557 4.288300 2.480431 12 H 2.149795 3.392771 3.861697 4.943597 4.289510 13 H 3.379205 3.863788 3.399872 4.292288 4.946859 14 O 4.953603 4.118249 2.737173 2.395679 4.757392 15 C 5.712986 5.511668 4.454654 4.714635 6.405693 16 C 5.228028 5.273228 4.508186 4.985380 6.181573 17 C 6.161863 6.232522 5.586699 6.005926 7.048795 18 C 7.361046 7.261955 6.473285 6.704767 8.016754 19 C 7.712865 7.436515 6.435921 6.505626 8.190163 20 C 6.986595 6.650425 5.522929 5.574741 7.454348 21 H 7.581226 7.119975 5.878623 5.780175 7.886837 22 H 8.728340 8.375041 7.330876 7.293762 9.079776 23 H 8.164946 8.095038 7.388136 7.608663 8.797635 24 H 6.140508 6.382607 5.959565 6.485995 7.167796 25 H 4.372838 4.634110 4.065624 4.745790 5.599920 26 O 6.554080 6.110476 4.806392 4.778356 6.946749 27 H 7.274193 6.935743 5.669404 5.699915 7.810289 28 H 5.340484 5.314082 4.278328 4.710587 6.320957 11 12 13 14 15 11 H 0.000000 12 H 2.477606 0.000000 13 H 4.269204 2.441707 0.000000 14 O 6.010139 5.710337 3.996865 0.000000 15 C 6.713334 5.499204 3.410921 3.388864 0.000000 16 C 6.114282 4.814271 3.149359 4.282656 1.401672 17 C 6.939147 5.743031 4.407445 5.453767 2.436794 18 C 8.177824 7.079115 5.559937 5.882721 2.832098 19 C 8.634601 7.562063 5.713218 5.269783 2.440319 20 C 7.984068 6.880379 4.806575 4.043203 1.401219 21 H 8.619020 7.580071 5.384705 3.925246 2.154356 22 H 9.655401 8.639793 6.757161 5.957185 3.413098 23 H 8.913860 7.870986 6.521257 6.906295 3.915588 24 H 6.782961 5.598057 4.691457 6.249850 3.409330 25 H 5.213915 3.765723 2.323070 4.382647 2.159802 26 O 7.632842 6.537447 4.203318 2.518225 2.463686 27 H 8.340617 7.037274 4.625571 3.477854 2.611417 28 H 6.360635 4.813116 2.376485 3.135611 2.196260 16 17 18 19 20 16 C 0.000000 17 C 1.391672 0.000000 18 C 2.416259 1.388845 0.000000 19 C 2.767871 2.389791 1.387281 0.000000 20 C 2.387889 2.761664 2.412072 1.392132 0.000000 21 H 3.376594 3.840859 3.376377 2.127609 1.079718 22 H 3.851272 3.376441 2.145912 1.083501 2.144299 23 H 3.400159 2.153123 1.083490 2.150982 3.396612 24 H 2.141752 1.083491 2.146580 3.375736 3.845070 25 H 1.073051 2.114105 3.368547 3.840026 3.376594 26 O 3.794899 4.890183 5.036660 4.128940 2.742411 27 H 3.933986 4.895357 4.903182 3.922538 2.624041 28 H 2.927456 4.242324 4.893904 4.496956 3.282360 21 22 23 24 25 21 H 0.000000 22 H 2.436954 0.000000 23 H 4.269796 2.481024 0.000000 24 H 4.924327 4.278206 2.482591 0.000000 25 H 4.289574 4.923518 4.259471 2.418377 0.000000 26 O 2.328341 4.705095 6.082382 5.868487 4.227620 27 H 2.125097 4.406650 5.905431 5.896926 4.470810 28 H 3.514164 5.373804 5.958936 4.989474 2.906530 26 27 28 26 O 0.000000 27 H 0.964677 0.000000 28 H 2.036150 2.286538 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732603 1.265169 0.808524 2 6 0 -0.581656 1.438579 -0.001278 3 6 0 -1.688433 0.429222 0.020069 4 6 0 -1.926438 -0.460900 1.075191 5 6 0 -3.011410 -1.329424 1.036386 6 6 0 -3.865876 -1.331770 -0.061162 7 6 0 -3.640954 -0.450588 -1.117068 8 6 0 -2.568283 0.426955 -1.070918 9 1 0 -2.390818 1.119568 -1.883021 10 1 0 -4.304286 -0.447874 -1.973256 11 1 0 -4.706375 -2.014506 -0.092690 12 1 0 -3.189080 -2.002493 1.865933 13 1 0 -1.291541 -0.468167 1.950310 14 8 0 -0.627345 2.339939 -0.815249 15 6 0 1.650610 0.103425 0.321995 16 6 0 1.340164 -1.260437 0.412488 17 6 0 2.228826 -2.238303 -0.024329 18 6 0 3.456475 -1.887236 -0.570699 19 6 0 3.781877 -0.542750 -0.675662 20 6 0 2.891548 0.434097 -0.238491 21 1 0 3.172457 1.470198 -0.354145 22 1 0 4.731575 -0.245862 -1.104503 23 1 0 4.147050 -2.649325 -0.911695 24 1 0 1.955073 -3.282677 0.066750 25 1 0 0.407531 -1.588187 0.829879 26 8 0 1.380106 2.523796 0.693987 27 1 0 2.185385 2.494920 1.224358 28 1 0 0.466626 1.128303 1.861918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8852574 0.3565932 0.2883793 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1002.7160215148 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.24D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.009072 0.004915 -0.014993 Ang= -2.09 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999434 -0.026952 -0.013818 0.014613 Ang= -3.85 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= 14113683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 518. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1785 530. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 518. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-14 for 1499 1466. Error on total polarization charges = 0.01786 SCF Done: E(RB3LYP) = -691.360092942 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001997598 0.003605731 -0.002107110 2 6 -0.001376021 -0.026168744 0.003699483 3 6 0.002430812 0.007186840 -0.003206474 4 6 -0.002097505 0.001701507 -0.000582482 5 6 0.000324136 -0.000525334 -0.000120148 6 6 0.000322644 0.000231572 -0.000144265 7 6 -0.000188483 -0.000157607 -0.000540156 8 6 -0.000148710 -0.001036883 0.000761699 9 1 0.000315062 0.000107693 -0.000075445 10 1 -0.000067436 -0.000076846 0.000000564 11 1 0.000028469 0.000072305 0.000029244 12 1 0.000048071 -0.000051463 -0.000008536 13 1 -0.001097733 0.000366566 -0.001263030 14 8 -0.001509530 0.007122206 0.000299609 15 6 -0.005039865 -0.001532538 0.002335460 16 6 -0.002967364 0.003629134 -0.000863726 17 6 0.000668503 0.000625019 0.000338711 18 6 0.000076747 -0.000838427 -0.000211113 19 6 -0.000622894 0.000188846 0.000013638 20 6 -0.000942353 0.000600155 0.001755896 21 1 -0.000815805 0.000559912 0.000416186 22 1 -0.000394262 0.000430720 -0.000027615 23 1 0.000167096 0.000171428 0.000046179 24 1 0.000169955 0.000425822 0.000327997 25 1 0.003487718 0.004333731 0.002982835 26 8 0.000524859 0.000587460 -0.002905759 27 1 0.000741250 0.001897275 -0.000600597 28 1 0.005965041 -0.003456082 -0.000351046 ------------------------------------------------------------------- Cartesian Forces: Max 0.026168744 RMS 0.003487024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014833884 RMS 0.003103154 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 DE= -4.03D-04 DEPred=-4.15D-03 R= 9.71D-02 Trust test= 9.71D-02 RLast= 4.37D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Use linear search instead of GDIIS. Linear search step of 0.101 exceeds DXMaxT= 0.075 but not scaled. Quartic linear search produced a step of -0.50027. Iteration 1 RMS(Cart)= 0.09479293 RMS(Int)= 0.00197478 Iteration 2 RMS(Cart)= 0.00344847 RMS(Int)= 0.00014295 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00014293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93555 -0.00214 -0.01561 0.00000 -0.01561 2.91994 R2 2.94524 -0.01187 -0.03452 0.00000 -0.03452 2.91073 R3 2.68349 0.00020 0.00444 0.00000 0.00444 2.68793 R4 2.06933 0.00114 -0.00124 0.00000 -0.00124 2.06809 R5 2.83094 -0.00301 -0.00338 0.00000 -0.00338 2.82756 R6 2.29669 0.00114 0.00085 0.00000 0.00085 2.29754 R7 2.64713 -0.00190 -0.00093 0.00000 -0.00093 2.64620 R8 2.64858 -0.00000 -0.00020 0.00000 -0.00021 2.64837 R9 2.62734 -0.00001 0.00006 0.00000 0.00006 2.62740 R10 2.04316 0.00120 -0.00018 0.00000 -0.00018 2.04298 R11 2.62851 0.00023 0.00028 0.00000 0.00028 2.62879 R12 2.04644 0.00003 0.00006 0.00000 0.00006 2.04650 R13 2.63345 0.00091 0.00052 0.00000 0.00052 2.63397 R14 2.04716 0.00004 0.00007 0.00000 0.00007 2.04723 R15 2.62041 -0.00006 -0.00015 0.00000 -0.00015 2.62027 R16 2.04673 0.00003 0.00008 0.00000 0.00008 2.04682 R17 2.04468 -0.00034 0.00007 0.00000 0.00007 2.04475 R18 2.64878 -0.00428 -0.00661 0.00000 -0.00662 2.64215 R19 2.64792 -0.00210 -0.00316 0.00000 -0.00318 2.64474 R20 2.62988 -0.00086 0.00090 0.00000 0.00090 2.63078 R21 2.02777 0.00608 0.01071 0.00000 0.01071 2.03848 R22 2.62454 0.00237 0.00199 0.00000 0.00201 2.62654 R23 2.04750 0.00003 -0.00008 0.00000 -0.00008 2.04742 R24 2.62158 0.00267 0.00602 0.00000 0.00604 2.62762 R25 2.04750 -0.00014 -0.00010 0.00000 -0.00010 2.04740 R26 2.63075 -0.00021 -0.00224 0.00000 -0.00225 2.62850 R27 2.04752 0.00007 -0.00004 0.00000 -0.00004 2.04748 R28 2.04037 0.00093 0.00371 0.00000 0.00371 2.04408 R29 1.82298 0.00052 0.00067 0.00000 0.00067 1.82365 A1 2.00292 -0.01047 -0.03465 0.00000 -0.03446 1.96847 A2 1.81809 0.00680 0.02703 0.00000 0.02705 1.84515 A3 1.88592 0.00244 0.00341 0.00000 0.00418 1.89010 A4 1.94649 0.00341 0.00501 0.00000 0.00470 1.95119 A5 1.92858 -0.00020 -0.01570 0.00000 -0.01541 1.91316 A6 1.87457 -0.00122 0.01801 0.00000 0.01817 1.89274 A7 2.14410 -0.01483 -0.03378 0.00000 -0.03308 2.11103 A8 2.05300 0.00730 0.02134 0.00000 0.02205 2.07505 A9 2.07313 0.00839 0.01871 0.00000 0.01942 2.09254 A10 2.17050 -0.00763 -0.00891 0.00000 -0.00886 2.16164 A11 2.04181 0.00579 0.00674 0.00000 0.00679 2.04860 A12 2.06989 0.00185 0.00262 0.00000 0.00264 2.07252 A13 2.10426 -0.00020 -0.00146 0.00000 -0.00147 2.10280 A14 2.11083 -0.00114 -0.00001 0.00000 0.00001 2.11083 A15 2.06763 0.00135 0.00166 0.00000 0.00168 2.06931 A16 2.09724 -0.00054 -0.00006 0.00000 -0.00007 2.09718 A17 2.08853 0.00029 0.00037 0.00000 0.00037 2.08890 A18 2.09741 0.00025 -0.00030 0.00000 -0.00030 2.09711 A19 2.09170 0.00018 0.00061 0.00000 0.00062 2.09232 A20 2.09514 -0.00011 -0.00017 0.00000 -0.00017 2.09496 A21 2.09634 -0.00007 -0.00044 0.00000 -0.00044 2.09590 A22 2.09416 0.00022 -0.00012 0.00000 -0.00012 2.09405 A23 2.09637 -0.00003 -0.00014 0.00000 -0.00014 2.09622 A24 2.09265 -0.00018 0.00026 0.00000 0.00026 2.09291 A25 2.10894 -0.00151 -0.00151 0.00000 -0.00152 2.10742 A26 2.07172 0.00080 0.00057 0.00000 0.00057 2.07230 A27 2.10249 0.00071 0.00095 0.00000 0.00096 2.10345 A28 2.18301 -0.01256 -0.03993 0.00000 -0.03990 2.14311 A29 2.06076 0.00639 0.01998 0.00000 0.02001 2.08078 A30 2.03935 0.00617 0.01973 0.00000 0.01972 2.05907 A31 2.12000 -0.00212 -0.00807 0.00000 -0.00808 2.11192 A32 2.11158 -0.00064 -0.01013 0.00000 -0.01012 2.10146 A33 2.05158 0.00276 0.01820 0.00000 0.01821 2.06978 A34 2.10634 -0.00090 -0.00576 0.00000 -0.00574 2.10060 A35 2.08239 -0.00012 0.00421 0.00000 0.00420 2.08659 A36 2.09446 0.00102 0.00155 0.00000 0.00154 2.09600 A37 2.07382 0.00072 0.00824 0.00000 0.00827 2.08209 A38 2.10529 -0.00055 -0.00426 0.00000 -0.00427 2.10102 A39 2.10407 -0.00017 -0.00398 0.00000 -0.00399 2.10008 A40 2.10165 -0.00065 -0.00223 0.00000 -0.00222 2.09943 A41 2.09566 0.00091 -0.00016 0.00000 -0.00017 2.09550 A42 2.08586 -0.00025 0.00240 0.00000 0.00240 2.08825 A43 2.12517 -0.00322 -0.01189 0.00000 -0.01190 2.11326 A44 2.09406 0.00115 -0.00179 0.00000 -0.00176 2.09230 A45 2.06385 0.00207 0.01373 0.00000 0.01376 2.07761 A46 1.88573 -0.00056 -0.00495 0.00000 -0.00495 1.88078 D1 1.18116 0.00247 0.05042 0.00000 0.05026 1.23142 D2 -1.78584 -0.00421 -0.02154 0.00000 -0.02165 -1.80749 D3 -2.96888 0.00534 0.05412 0.00000 0.05429 -2.91459 D4 0.34730 -0.00134 -0.01784 0.00000 -0.01762 0.32968 D5 -0.97915 0.00818 0.09021 0.00000 0.09013 -0.88903 D6 2.33703 0.00149 0.01824 0.00000 0.01821 2.35524 D7 -1.17606 0.00164 0.04544 0.00000 0.04559 -1.13047 D8 1.97798 0.00151 0.05640 0.00000 0.05664 2.03462 D9 3.04513 -0.00244 0.03108 0.00000 0.03107 3.07619 D10 -0.08401 -0.00257 0.04203 0.00000 0.04212 -0.04189 D11 0.96138 -0.00300 0.01576 0.00000 0.01547 0.97685 D12 -2.16776 -0.00312 0.02671 0.00000 0.02652 -2.14124 D13 3.08416 0.00274 0.04931 0.00000 0.04920 3.13336 D14 -1.02912 -0.00364 0.02750 0.00000 0.02747 -1.00165 D15 1.08637 -0.00262 0.02308 0.00000 0.02322 1.10959 D16 0.44496 -0.00201 -0.07455 0.00000 -0.07457 0.37039 D17 -2.74517 -0.00186 -0.05777 0.00000 -0.05777 -2.80293 D18 -2.87314 0.00461 -0.00176 0.00000 -0.00177 -2.87490 D19 0.21992 0.00475 0.01502 0.00000 0.01504 0.23496 D20 3.09522 0.00051 0.01414 0.00000 0.01421 3.10943 D21 -0.01285 0.00030 0.00503 0.00000 0.00507 -0.00778 D22 0.00289 0.00027 -0.00292 0.00000 -0.00292 -0.00003 D23 -3.10518 0.00006 -0.01203 0.00000 -0.01205 -3.11723 D24 -3.11272 -0.00008 -0.00975 0.00000 -0.00967 -3.12239 D25 0.03677 0.00003 -0.01128 0.00000 -0.01121 0.02556 D26 -0.01676 -0.00023 0.00593 0.00000 0.00591 -0.01085 D27 3.13274 -0.00012 0.00440 0.00000 0.00437 3.13710 D28 0.01153 -0.00018 -0.00183 0.00000 -0.00182 0.00971 D29 -3.12772 -0.00013 -0.00227 0.00000 -0.00227 -3.13000 D30 3.12042 -0.00002 0.00705 0.00000 0.00707 3.12749 D31 -0.01884 0.00004 0.00661 0.00000 0.00662 -0.01222 D32 -0.01227 0.00006 0.00366 0.00000 0.00365 -0.00861 D33 3.13358 0.00007 0.00192 0.00000 0.00191 3.13549 D34 3.12697 0.00001 0.00411 0.00000 0.00411 3.13108 D35 -0.01037 0.00001 0.00237 0.00000 0.00237 -0.00799 D36 -0.00150 -0.00003 -0.00069 0.00000 -0.00070 -0.00220 D37 -3.14027 -0.00002 -0.00218 0.00000 -0.00217 3.14074 D38 3.13584 -0.00004 0.00105 0.00000 0.00104 3.13688 D39 -0.00293 -0.00002 -0.00044 0.00000 -0.00043 -0.00336 D40 0.01617 0.00010 -0.00417 0.00000 -0.00415 0.01202 D41 -3.13346 -0.00001 -0.00261 0.00000 -0.00259 -3.13605 D42 -3.12824 0.00009 -0.00268 0.00000 -0.00268 -3.13092 D43 0.00531 -0.00002 -0.00113 0.00000 -0.00112 0.00420 D44 -3.12033 -0.00007 0.00521 0.00000 0.00536 -3.11497 D45 0.01307 -0.00009 0.00619 0.00000 0.00631 0.01938 D46 0.00895 0.00005 -0.00559 0.00000 -0.00555 0.00340 D47 -3.14083 0.00004 -0.00462 0.00000 -0.00461 3.13774 D48 3.12091 -0.00006 -0.00604 0.00000 -0.00582 3.11509 D49 -0.03673 -0.00016 0.00445 0.00000 0.00467 -0.03206 D50 -0.00926 -0.00004 0.00519 0.00000 0.00513 -0.00413 D51 3.11629 -0.00014 0.01568 0.00000 0.01562 3.13191 D52 -0.00374 -0.00002 0.00217 0.00000 0.00221 -0.00152 D53 3.13627 0.00001 0.00111 0.00000 0.00111 3.13738 D54 -3.13742 0.00001 0.00133 0.00000 0.00141 -3.13600 D55 0.00260 0.00004 0.00026 0.00000 0.00031 0.00291 D56 -0.00158 0.00002 0.00186 0.00000 0.00185 0.00027 D57 -3.14015 -0.00003 -0.00045 0.00000 -0.00046 -3.14061 D58 -3.14158 -0.00001 0.00293 0.00000 0.00296 -3.13862 D59 0.00303 -0.00005 0.00062 0.00000 0.00065 0.00368 D60 0.00129 -0.00001 -0.00228 0.00000 -0.00229 -0.00100 D61 -3.13482 -0.00004 -0.00368 0.00000 -0.00366 -3.13847 D62 3.13987 0.00004 0.00003 0.00000 0.00002 3.13989 D63 0.00376 0.00000 -0.00137 0.00000 -0.00135 0.00241 D64 0.00433 -0.00001 -0.00135 0.00000 -0.00134 0.00300 D65 -3.12148 0.00010 -0.01171 0.00000 -0.01161 -3.13309 D66 3.14047 0.00003 0.00003 0.00000 0.00001 3.14049 D67 0.01466 0.00014 -0.01032 0.00000 -0.01026 0.00440 Item Value Threshold Converged? Maximum Force 0.014834 0.000450 NO RMS Force 0.003103 0.000300 NO Maximum Displacement 0.423042 0.001800 NO RMS Displacement 0.095000 0.001200 NO Predicted change in Energy=-1.897431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033120 -0.001300 -0.034538 2 6 0 0.049976 0.068992 1.508936 3 6 0 1.340317 0.048547 2.266208 4 6 0 2.577894 0.391619 1.708029 5 6 0 3.729319 0.384598 2.487304 6 6 0 3.662790 0.024384 3.829304 7 6 0 2.436803 -0.320263 4.395834 8 6 0 1.286203 -0.301012 3.622294 9 1 0 0.329145 -0.561990 4.054417 10 1 0 2.380952 -0.602066 5.440169 11 1 0 4.562157 0.014157 4.433188 12 1 0 4.677957 0.662586 2.045022 13 1 0 2.657044 0.688571 0.671529 14 8 0 -1.006126 0.032583 2.110188 15 6 0 0.441636 -1.385324 -0.573133 16 6 0 1.720976 -1.920157 -0.393926 17 6 0 2.059706 -3.162115 -0.923908 18 6 0 1.125077 -3.897297 -1.643503 19 6 0 -0.151818 -3.378981 -1.828722 20 6 0 -0.489148 -2.138352 -1.297903 21 1 0 -1.490668 -1.758041 -1.447426 22 1 0 -0.891022 -3.942801 -2.385147 23 1 0 1.387997 -4.864295 -2.055360 24 1 0 3.059252 -3.552420 -0.774134 25 1 0 2.470049 -1.371566 0.155231 26 8 0 -1.290677 0.346365 -0.421692 27 1 0 -1.332328 0.318951 -1.385435 28 1 0 0.718022 0.759981 -0.420597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545165 0.000000 3 C 2.646636 1.496281 0.000000 4 C 3.109148 2.556188 1.400307 0.000000 5 C 4.491157 3.820258 2.422632 1.390359 0.000000 6 C 5.301362 4.294010 2.799596 2.410740 1.391095 7 C 5.050508 3.765985 2.423553 2.784058 2.410376 8 C 3.877172 2.476174 1.401459 2.410936 2.779762 9 H 4.137820 2.637337 2.143109 3.387001 3.861742 10 H 5.987124 4.619347 3.402977 3.867179 3.392789 11 H 6.361839 5.377177 3.882942 3.392089 2.148793 12 H 5.132234 4.696589 3.400854 2.144120 1.082961 13 H 2.803468 2.807478 2.164810 1.081100 2.130542 14 O 2.383491 1.215805 2.351679 3.624340 4.763462 15 C 1.540290 2.569716 3.305369 3.595111 4.827810 16 C 2.580704 3.220223 3.331217 3.239880 4.200811 17 C 3.858599 4.516392 4.582871 4.452487 5.196456 18 C 4.354301 5.179301 5.558943 5.633670 6.494633 19 C 3.829102 4.803040 5.544624 5.846140 6.917790 20 C 2.536897 3.611283 4.564247 4.984288 6.203912 21 H 2.721088 3.801540 5.006926 5.579528 6.879045 22 H 4.681328 5.669554 6.522640 6.897439 7.988411 23 H 5.437659 6.231518 6.543259 6.572943 7.325876 24 H 4.723869 5.232856 5.016511 4.684900 5.156169 25 H 2.802190 3.124817 2.783746 2.351943 3.179377 26 O 1.422391 2.366772 3.773013 4.416288 5.802075 27 H 1.947288 3.217239 4.533281 4.986445 6.373592 28 H 1.094386 2.155655 2.848212 2.850590 4.202941 6 7 8 9 10 6 C 0.000000 7 C 1.393837 0.000000 8 C 2.407676 1.386585 0.000000 9 H 3.392300 2.148772 1.082035 0.000000 10 H 2.151845 1.083129 2.143311 2.476253 0.000000 11 H 1.083347 2.151827 3.389507 4.288800 2.480201 12 H 2.149773 3.393387 3.862680 4.944635 4.289825 13 H 3.379972 3.864803 3.400808 4.292662 4.947919 14 O 4.975360 4.147583 2.766319 2.432384 4.792062 15 C 5.634231 5.459458 4.414819 4.701569 6.366651 16 C 5.038605 5.100379 4.352089 4.854849 6.017441 17 C 5.942784 6.043011 5.426986 5.877007 6.867207 18 C 7.195219 7.140686 6.378702 6.650118 7.912912 19 C 7.625443 7.402824 6.423034 6.540495 8.183089 20 C 6.942929 6.654719 5.544008 5.639313 7.483266 21 H 7.588086 7.185814 5.961208 5.917139 7.985280 22 H 8.665746 8.377285 7.354746 7.374732 9.116024 23 H 7.981424 7.960284 7.284893 7.547209 8.679603 24 H 5.860839 6.128855 5.748386 6.301671 6.912471 25 H 4.107325 4.369103 3.816819 4.521342 5.341409 26 O 6.535402 6.127566 4.838722 4.846079 6.981533 27 H 7.227134 6.930946 5.684927 5.755739 7.824678 28 H 5.222492 5.226772 4.218235 4.682369 6.242523 11 12 13 14 15 11 H 0.000000 12 H 2.477338 0.000000 13 H 4.270172 2.443613 0.000000 14 O 6.033444 5.719261 3.989847 0.000000 15 C 6.633286 5.384708 3.279978 3.362542 0.000000 16 C 5.925783 4.621986 2.969323 4.185793 1.398168 17 C 6.711889 5.504373 4.210703 5.367603 2.428617 18 C 8.002447 6.857164 5.360642 5.837481 2.814746 19 C 8.540870 7.393705 5.539489 5.280494 2.429683 20 C 7.936900 6.761610 4.665692 4.073734 1.399536 21 H 8.623166 7.490565 5.261122 4.012198 2.153394 22 H 9.585634 8.476409 6.586475 6.002080 3.405887 23 H 8.716412 7.627803 6.315119 6.860250 3.898184 24 H 6.488097 5.322981 4.498636 6.139941 3.404207 25 H 4.959643 3.547385 2.132064 4.228155 2.155264 26 O 7.611563 6.466008 4.110565 2.567069 2.454097 27 H 8.288197 6.928899 4.503644 3.522469 2.590625 28 H 6.236414 4.665817 2.226578 3.147486 2.168407 16 17 18 19 20 16 C 0.000000 17 C 1.392150 0.000000 18 C 2.413633 1.389906 0.000000 19 C 2.773836 2.399282 1.390475 0.000000 20 C 2.397798 2.772114 2.412271 1.390942 0.000000 21 H 3.383904 3.853654 3.384817 2.136668 1.081682 22 H 3.857278 3.384004 2.148666 1.083479 2.144677 23 H 3.396938 2.151462 1.083438 2.151408 3.395317 24 H 2.144720 1.083450 2.148435 3.384259 3.855524 25 H 1.078719 2.130490 3.379898 3.852268 3.384731 26 O 3.769343 4.877163 5.033623 4.141852 2.753909 27 H 3.913996 4.882286 4.886941 3.907020 2.599414 28 H 2.861777 4.175677 4.832332 4.457627 3.259947 21 22 23 24 25 21 H 0.000000 22 H 2.451953 0.000000 23 H 4.278447 2.480290 0.000000 24 H 4.937093 4.283973 2.481058 0.000000 25 H 4.290123 4.935744 4.272786 2.442745 0.000000 26 O 2.349607 4.734113 6.082364 5.852062 4.174589 27 H 2.083942 4.399626 5.891944 5.886186 4.437293 28 H 3.503301 5.344589 5.895235 4.919670 2.818629 26 27 28 26 O 0.000000 27 H 0.965032 0.000000 28 H 2.050841 2.308539 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744130 1.280721 0.779950 2 6 0 -0.534719 1.454976 -0.069589 3 6 0 -1.645798 0.455087 -0.001877 4 6 0 -1.839454 -0.424426 1.070417 5 6 0 -2.919133 -1.300402 1.077948 6 6 0 -3.812100 -1.318242 0.011442 7 6 0 -3.629053 -0.448340 -1.062126 8 6 0 -2.559734 0.434365 -1.064129 9 1 0 -2.412268 1.116992 -1.890612 10 1 0 -4.321679 -0.459700 -1.894778 11 1 0 -4.649465 -2.005579 0.016822 12 1 0 -3.062635 -1.967549 1.918856 13 1 0 -1.169076 -0.422985 1.918573 14 8 0 -0.583551 2.361228 -0.878603 15 6 0 1.628875 0.117132 0.294380 16 6 0 1.214976 -1.217691 0.336923 17 6 0 2.057469 -2.243427 -0.082782 18 6 0 3.332292 -1.955988 -0.556113 19 6 0 3.757378 -0.633012 -0.605686 20 6 0 2.914249 0.390908 -0.186830 21 1 0 3.262702 1.413463 -0.241566 22 1 0 4.747608 -0.394564 -0.975162 23 1 0 3.987950 -2.753885 -0.883696 24 1 0 1.714026 -3.269936 -0.035990 25 1 0 0.233433 -1.473493 0.704035 26 8 0 1.425815 2.527179 0.710345 27 1 0 2.229355 2.453212 1.239626 28 1 0 0.445671 1.106788 1.818386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8825399 0.3689255 0.2952571 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.5063499178 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.09D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.004312 0.002593 -0.007567 Ang= -1.04 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999958 0.004746 -0.002296 0.007439 Ang= 1.04 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= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 165. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 1058 256. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 155. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-14 for 1982 1939. Error on total polarization charges = 0.01784 SCF Done: E(RB3LYP) = -691.362405195 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002514715 0.002318854 -0.001733373 2 6 -0.001336842 -0.013973430 0.002773887 3 6 0.000578913 0.004465843 -0.001105661 4 6 -0.000855786 0.003201219 0.001536264 5 6 0.000214627 0.000027553 -0.000144334 6 6 0.000052616 -0.000011488 -0.000028752 7 6 0.000034834 -0.000111750 -0.000245141 8 6 -0.000162302 -0.000378114 0.000141059 9 1 0.000133081 0.000056181 -0.000082422 10 1 -0.000031679 -0.000053523 -0.000027553 11 1 0.000003887 0.000044271 -0.000014539 12 1 0.000007289 -0.000013284 -0.000002111 13 1 -0.000611887 0.001298610 -0.000236581 14 8 -0.000050960 0.003606743 -0.000498420 15 6 -0.002059616 -0.001750959 0.000213244 16 6 0.000249849 0.000098576 -0.001689358 17 6 -0.000375479 0.001135950 0.000308169 18 6 -0.000821294 -0.000971902 -0.000515217 19 6 0.001013177 -0.000888948 0.000126483 20 6 -0.000319992 0.001142772 0.001714591 21 1 0.000020762 -0.001036757 0.000470638 22 1 -0.000210962 0.000315199 -0.000105960 23 1 0.000049585 0.000050536 -0.000014214 24 1 0.000085247 0.000237593 0.000228197 25 1 0.000353558 -0.001143862 -0.000615652 26 8 0.002945423 0.001299656 -0.000390079 27 1 0.000393971 0.002323949 -0.000025995 28 1 0.003214697 -0.001289489 -0.000037169 ------------------------------------------------------------------- Cartesian Forces: Max 0.013973430 RMS 0.001955941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007380906 RMS 0.001467550 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 ITU= 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00483 0.00798 0.01166 0.01361 Eigenvalues --- 0.01460 0.01810 0.02110 0.02143 0.02166 Eigenvalues --- 0.02170 0.02173 0.02177 0.02184 0.02185 Eigenvalues --- 0.02189 0.02195 0.02196 0.02199 0.02205 Eigenvalues --- 0.02205 0.02211 0.02227 0.06051 0.06572 Eigenvalues --- 0.08649 0.15856 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16057 0.18845 0.20933 0.21935 Eigenvalues --- 0.22000 0.22005 0.22009 0.23427 0.23568 Eigenvalues --- 0.24785 0.24902 0.25110 0.28428 0.29624 Eigenvalues --- 0.32799 0.34254 0.34494 0.35560 0.35580 Eigenvalues --- 0.35586 0.35588 0.35589 0.35614 0.35635 Eigenvalues --- 0.35743 0.35845 0.39495 0.41770 0.42066 Eigenvalues --- 0.42355 0.42458 0.44446 0.46036 0.46243 Eigenvalues --- 0.46438 0.46695 0.47006 0.47119 0.47219 Eigenvalues --- 0.47676 0.54337 0.97092 RFO step: Lambda=-1.07588352D-02 EMin= 3.55111117D-03 Quartic linear search produced a step of 0.00823. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.14881112 RMS(Int)= 0.00737363 Iteration 2 RMS(Cart)= 0.02821856 RMS(Int)= 0.00067047 Iteration 3 RMS(Cart)= 0.00030565 RMS(Int)= 0.00066208 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00066208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91994 0.00195 -0.00013 0.00068 0.00055 2.92049 R2 2.91073 0.00196 -0.00028 -0.00601 -0.00629 2.90443 R3 2.68793 -0.00211 0.00004 -0.00123 -0.00119 2.68673 R4 2.06809 0.00113 -0.00001 0.00224 0.00223 2.07032 R5 2.82756 -0.00078 -0.00003 -0.00558 -0.00561 2.82195 R6 2.29754 -0.00031 0.00001 0.00004 0.00005 2.29759 R7 2.64620 -0.00062 -0.00001 -0.00250 -0.00250 2.64369 R8 2.64837 -0.00013 -0.00000 0.00004 0.00004 2.64841 R9 2.62740 -0.00007 0.00000 -0.00005 -0.00004 2.62735 R10 2.04298 0.00054 -0.00000 0.00217 0.00216 2.04515 R11 2.62879 -0.00001 0.00000 0.00034 0.00034 2.62913 R12 2.04650 0.00000 0.00000 0.00001 0.00001 2.04651 R13 2.63397 0.00024 0.00000 0.00109 0.00109 2.63506 R14 2.04723 -0.00001 0.00000 0.00002 0.00002 2.04725 R15 2.62027 0.00004 -0.00000 -0.00008 -0.00008 2.62018 R16 2.04682 -0.00001 0.00000 -0.00000 -0.00000 2.04682 R17 2.04475 -0.00016 0.00000 -0.00038 -0.00038 2.04437 R18 2.64215 0.00042 -0.00005 -0.00247 -0.00253 2.63963 R19 2.64474 -0.00034 -0.00003 -0.00094 -0.00097 2.64377 R20 2.63078 -0.00065 0.00001 -0.00175 -0.00175 2.62904 R21 2.03848 -0.00065 0.00009 0.00525 0.00534 2.04382 R22 2.62654 0.00038 0.00002 0.00199 0.00200 2.62854 R23 2.04742 0.00003 -0.00000 0.00004 0.00004 2.04747 R24 2.62762 -0.00090 0.00005 0.00046 0.00051 2.62813 R25 2.04740 -0.00003 -0.00000 -0.00015 -0.00015 2.04725 R26 2.62850 0.00069 -0.00002 0.00112 0.00111 2.62960 R27 2.04748 0.00003 -0.00000 0.00012 0.00012 2.04760 R28 2.04408 -0.00045 0.00003 -0.00103 -0.00100 2.04308 R29 1.82365 -0.00006 0.00001 0.00003 0.00004 1.82368 A1 1.96847 0.00091 -0.00028 -0.01823 -0.01869 1.94978 A2 1.84515 -0.00121 0.00022 0.01032 0.01063 1.85578 A3 1.89010 0.00018 0.00003 -0.00175 -0.00192 1.88818 A4 1.95119 0.00031 0.00004 0.02352 0.02365 1.97484 A5 1.91316 0.00066 -0.00013 -0.01048 -0.01076 1.90240 A6 1.89274 -0.00099 0.00015 -0.00293 -0.00273 1.89000 A7 2.11103 0.00077 -0.00027 -0.01464 -0.01944 2.09159 A8 2.07505 -0.00111 0.00018 0.01297 0.00862 2.08367 A9 2.09254 0.00079 0.00016 0.01735 0.01296 2.10550 A10 2.16164 -0.00173 -0.00007 -0.01415 -0.01424 2.14741 A11 2.04860 0.00140 0.00006 0.01009 0.01013 2.05872 A12 2.07252 0.00029 0.00002 0.00378 0.00379 2.07632 A13 2.10280 0.00027 -0.00001 -0.00078 -0.00079 2.10200 A14 2.11083 -0.00061 0.00000 -0.00393 -0.00393 2.10690 A15 2.06931 0.00033 0.00001 0.00463 0.00464 2.07394 A16 2.09718 -0.00031 -0.00000 -0.00114 -0.00114 2.09603 A17 2.08890 0.00016 0.00000 0.00040 0.00040 2.08930 A18 2.09711 0.00015 -0.00000 0.00074 0.00074 2.09785 A19 2.09232 -0.00000 0.00001 0.00075 0.00075 2.09307 A20 2.09496 -0.00003 -0.00000 -0.00046 -0.00046 2.09450 A21 2.09590 0.00003 -0.00000 -0.00029 -0.00029 2.09561 A22 2.09405 0.00015 -0.00000 0.00068 0.00067 2.09472 A23 2.09622 -0.00003 -0.00000 0.00001 0.00001 2.09624 A24 2.09291 -0.00012 0.00000 -0.00069 -0.00069 2.09223 A25 2.10742 -0.00040 -0.00001 -0.00334 -0.00335 2.10407 A26 2.07230 0.00018 0.00000 0.00197 0.00197 2.07427 A27 2.10345 0.00022 0.00001 0.00135 0.00135 2.10481 A28 2.14311 0.00281 -0.00033 -0.01697 -0.01731 2.12580 A29 2.08078 -0.00172 0.00016 0.01328 0.01344 2.09422 A30 2.05907 -0.00109 0.00016 0.00384 0.00400 2.06307 A31 2.11192 0.00034 -0.00007 -0.00149 -0.00155 2.11036 A32 2.10146 0.00102 -0.00008 0.00054 0.00045 2.10192 A33 2.06978 -0.00136 0.00015 0.00094 0.00109 2.07087 A34 2.10060 0.00071 -0.00005 0.00066 0.00060 2.10120 A35 2.08659 -0.00070 0.00003 -0.00267 -0.00263 2.08396 A36 2.09600 -0.00001 0.00001 0.00201 0.00203 2.09803 A37 2.08209 -0.00088 0.00007 -0.00091 -0.00085 2.08124 A38 2.10102 0.00039 -0.00004 -0.00008 -0.00012 2.10090 A39 2.10008 0.00049 -0.00003 0.00099 0.00096 2.10104 A40 2.09943 0.00024 -0.00002 0.00079 0.00078 2.10021 A41 2.09550 0.00024 -0.00000 0.00188 0.00188 2.09737 A42 2.08825 -0.00048 0.00002 -0.00267 -0.00265 2.08560 A43 2.11326 0.00067 -0.00010 -0.00290 -0.00300 2.11026 A44 2.09230 0.00028 -0.00001 0.00487 0.00483 2.09714 A45 2.07761 -0.00096 0.00011 -0.00201 -0.00191 2.07569 A46 1.88078 0.00043 -0.00004 0.00147 0.00143 1.88221 D1 1.23142 0.00726 0.00041 0.21939 0.21970 1.45113 D2 -1.80749 0.00213 -0.00018 0.04258 0.04261 -1.76488 D3 -2.91459 0.00738 0.00045 0.24458 0.24484 -2.66975 D4 0.32968 0.00225 -0.00015 0.06777 0.06775 0.39743 D5 -0.88903 0.00571 0.00074 0.24558 0.24614 -0.64288 D6 2.35524 0.00058 0.00015 0.06877 0.06905 2.42429 D7 -1.13047 -0.00221 0.00038 -0.05766 -0.05741 -1.18789 D8 2.03462 -0.00236 0.00047 -0.06581 -0.06547 1.96916 D9 3.07619 -0.00151 0.00026 -0.07485 -0.07458 3.00161 D10 -0.04189 -0.00166 0.00035 -0.08301 -0.08264 -0.12453 D11 0.97685 -0.00092 0.00013 -0.07933 -0.07911 0.89774 D12 -2.14124 -0.00107 0.00022 -0.08749 -0.08716 -2.22840 D13 3.13336 -0.00182 0.00040 -0.04481 -0.04454 3.08881 D14 -1.00165 -0.00131 0.00023 -0.04641 -0.04608 -1.04773 D15 1.10959 -0.00094 0.00019 -0.04664 -0.04642 1.06318 D16 0.37039 0.00166 -0.00061 -0.00467 -0.00538 0.36501 D17 -2.80293 0.00033 -0.00048 -0.01497 -0.01552 -2.81845 D18 -2.87490 0.00673 -0.00001 0.17362 0.17368 -2.70123 D19 0.23496 0.00540 0.00012 0.16332 0.16354 0.39850 D20 3.10943 -0.00055 0.00012 -0.00457 -0.00439 3.10504 D21 -0.00778 -0.00012 0.00004 -0.00077 -0.00069 -0.00847 D22 -0.00003 0.00077 -0.00002 0.00576 0.00574 0.00571 D23 -3.11723 0.00121 -0.00010 0.00955 0.00944 -3.10779 D24 -3.12239 0.00043 -0.00008 0.00323 0.00322 -3.11917 D25 0.02556 0.00071 -0.00009 0.00613 0.00610 0.03166 D26 -0.01085 -0.00086 0.00005 -0.00687 -0.00683 -0.01769 D27 3.13710 -0.00059 0.00004 -0.00397 -0.00396 3.13314 D28 0.00971 -0.00022 -0.00001 -0.00168 -0.00168 0.00804 D29 -3.13000 -0.00006 -0.00002 -0.00020 -0.00021 -3.13021 D30 3.12749 -0.00066 0.00006 -0.00550 -0.00542 3.12207 D31 -0.01222 -0.00050 0.00005 -0.00402 -0.00396 -0.01617 D32 -0.00861 -0.00025 0.00003 -0.00142 -0.00140 -0.01001 D33 3.13549 0.00004 0.00002 -0.00013 -0.00012 3.13537 D34 3.13108 -0.00041 0.00003 -0.00291 -0.00287 3.12822 D35 -0.00799 -0.00012 0.00002 -0.00162 -0.00159 -0.00959 D36 -0.00220 0.00016 -0.00001 0.00032 0.00030 -0.00190 D37 3.14074 0.00026 -0.00002 0.00117 0.00116 -3.14128 D38 3.13688 -0.00013 0.00001 -0.00098 -0.00098 3.13590 D39 -0.00336 -0.00003 -0.00000 -0.00012 -0.00012 -0.00348 D40 0.01202 0.00041 -0.00003 0.00387 0.00384 0.01586 D41 -3.13605 0.00012 -0.00002 0.00092 0.00092 -3.13513 D42 -3.13092 0.00030 -0.00002 0.00301 0.00299 -3.12793 D43 0.00420 0.00002 -0.00001 0.00006 0.00007 0.00426 D44 -3.11497 -0.00007 0.00004 -0.00412 -0.00402 -3.11899 D45 0.01938 -0.00014 0.00005 -0.00592 -0.00583 0.01355 D46 0.00340 0.00007 -0.00005 0.00407 0.00402 0.00742 D47 3.13774 -0.00001 -0.00004 0.00226 0.00221 3.13996 D48 3.11509 0.00015 -0.00005 0.00384 0.00387 3.11895 D49 -0.03206 -0.00026 0.00004 -0.00546 -0.00538 -0.03744 D50 -0.00413 -0.00005 0.00004 -0.00364 -0.00360 -0.00774 D51 3.13191 -0.00046 0.00013 -0.01294 -0.01285 3.11906 D52 -0.00152 -0.00005 0.00002 -0.00182 -0.00178 -0.00331 D53 3.13738 -0.00001 0.00001 -0.00087 -0.00086 3.13652 D54 -3.13600 0.00001 0.00001 -0.00004 -0.00000 -3.13600 D55 0.00291 0.00005 0.00000 0.00091 0.00092 0.00383 D56 0.00027 0.00001 0.00002 -0.00097 -0.00096 -0.00069 D57 -3.14061 0.00001 -0.00000 -0.00008 -0.00010 -3.14071 D58 -3.13862 -0.00003 0.00002 -0.00192 -0.00188 -3.14050 D59 0.00368 -0.00003 0.00001 -0.00103 -0.00102 0.00266 D60 -0.00100 0.00002 -0.00002 0.00140 0.00137 0.00037 D61 -3.13847 0.00004 -0.00003 0.00205 0.00202 -3.13645 D62 3.13989 0.00002 0.00000 0.00051 0.00051 3.14039 D63 0.00241 0.00004 -0.00001 0.00117 0.00116 0.00357 D64 0.00300 0.00001 -0.00001 0.00094 0.00094 0.00394 D65 -3.13309 0.00041 -0.00010 0.01015 0.01006 -3.12303 D66 3.14049 -0.00001 0.00000 0.00030 0.00031 3.14079 D67 0.00440 0.00039 -0.00008 0.00951 0.00942 0.01382 Item Value Threshold Converged? Maximum Force 0.007381 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.766466 0.001800 NO RMS Displacement 0.169465 0.001200 NO Predicted change in Energy=-6.549092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141723 -0.070782 -0.025064 2 6 0 0.093994 -0.090875 1.519526 3 6 0 1.360937 0.010735 2.303436 4 6 0 2.544061 0.538861 1.775749 5 6 0 3.681514 0.647796 2.567812 6 6 0 3.652899 0.221965 3.892009 7 6 0 2.478018 -0.303678 4.428429 8 6 0 1.339197 -0.399587 3.643327 9 1 0 0.421033 -0.800353 4.051650 10 1 0 2.452364 -0.635813 5.459057 11 1 0 4.541695 0.302170 4.506232 12 1 0 4.588019 1.068183 2.150278 13 1 0 2.583787 0.893265 0.753949 14 8 0 -0.983251 -0.110919 2.082897 15 6 0 0.451338 -1.461070 -0.602542 16 6 0 1.697828 -2.067983 -0.432088 17 6 0 1.966970 -3.315694 -0.985523 18 6 0 0.992787 -3.985265 -1.718617 19 6 0 -0.253921 -3.393652 -1.891490 20 6 0 -0.522557 -2.145813 -1.337340 21 1 0 -1.504981 -1.714717 -1.471098 22 1 0 -1.025360 -3.904060 -2.455785 23 1 0 1.202404 -4.957222 -2.148767 24 1 0 2.943892 -3.761719 -0.841998 25 1 0 2.477495 -1.570098 0.128238 26 8 0 -1.109649 0.447834 -0.456926 27 1 0 -1.085640 0.514989 -1.419340 28 1 0 0.928011 0.626858 -0.333786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545459 0.000000 3 C 2.629646 1.493313 0.000000 4 C 3.063628 2.542646 1.398982 0.000000 5 C 4.446289 3.809835 2.420913 1.390335 0.000000 6 C 5.268541 4.288630 2.796654 2.410084 1.391276 7 C 5.034493 3.767038 2.421223 2.784052 2.411555 8 C 3.872874 2.481203 1.401480 2.412515 2.782120 9 H 4.150890 2.649899 2.144187 3.388284 3.863890 10 H 5.977785 4.623718 3.401056 3.867173 3.393782 11 H 6.327044 5.371866 3.880008 3.391475 2.148683 12 H 5.079262 4.683752 3.399369 2.144346 1.082965 13 H 2.738600 2.784549 2.162205 1.082246 2.134329 14 O 2.389702 1.215831 2.357680 3.599789 4.750876 15 C 1.536959 2.551138 3.382054 3.746396 4.993246 16 C 2.564360 3.207809 3.452196 3.519416 4.506647 17 C 3.844926 4.492523 4.716954 4.776531 5.592414 18 C 4.349208 5.143897 5.681590 5.923239 6.860611 19 C 3.831650 4.760715 5.638707 6.061517 7.190710 20 C 2.543441 3.572757 4.631792 5.128639 6.381902 21 H 2.739556 3.759975 5.043587 5.658212 6.985269 22 H 4.686630 5.621070 6.608344 7.098323 8.252913 23 H 5.432537 6.194052 6.672918 6.885404 7.733584 24 H 4.705587 5.212851 5.160515 5.050490 5.622696 25 H 2.779799 3.131272 2.911567 2.677019 3.510020 26 O 1.421759 2.375990 3.730207 4.282840 5.669591 27 H 1.947704 3.224211 4.483198 4.835689 6.216170 28 H 1.095564 2.155340 2.742621 2.658852 4.000186 6 7 8 9 10 6 C 0.000000 7 C 1.394414 0.000000 8 C 2.408606 1.386541 0.000000 9 H 3.393460 2.149380 1.081835 0.000000 10 H 2.152372 1.083128 2.142853 2.476726 0.000000 11 H 1.083356 2.152177 3.390141 4.289761 2.480522 12 H 2.150387 3.394714 3.865021 4.946758 4.290996 13 H 3.382465 3.865962 3.401320 4.291932 4.949081 14 O 4.987744 4.185578 2.812835 2.514622 4.845351 15 C 5.769194 5.545959 4.465697 4.700954 6.436470 16 C 5.269154 5.229350 4.418277 4.831252 6.109503 17 C 6.256812 6.216453 5.506726 5.838661 6.996426 18 C 7.500407 7.317525 6.459685 6.615628 8.054079 19 C 7.860330 7.546708 6.491275 6.519330 8.304227 20 C 7.098373 6.755813 5.596649 5.633989 7.571081 21 H 7.688782 7.256702 5.998021 5.919994 8.053053 22 H 8.899701 8.522254 7.421026 7.353350 9.242333 23 H 8.325856 8.157338 7.371506 7.505682 8.838323 24 H 6.227620 6.320798 5.830705 6.251583 7.050971 25 H 4.331171 4.482797 3.875780 4.496077 5.412131 26 O 6.453380 6.107603 4.850469 4.922216 6.990070 27 H 7.123906 6.896830 5.687432 5.825110 7.820112 28 H 5.044432 5.093831 4.127965 4.639612 6.121685 11 12 13 14 15 11 H 0.000000 12 H 2.477790 0.000000 13 H 4.273456 2.448934 0.000000 14 O 6.047167 5.695075 3.936782 0.000000 15 C 6.777877 5.575596 3.454027 3.330546 0.000000 16 C 6.171889 4.985715 3.310679 4.164545 1.396831 17 C 7.062402 5.993456 4.595820 5.328187 2.425581 18 C 8.350185 7.309677 5.696045 5.776399 2.812534 19 C 8.808398 7.725816 5.781746 5.206150 2.427683 20 C 8.110894 6.972176 4.822744 4.006376 1.399025 21 H 8.738340 7.614692 5.335769 3.933859 2.155437 22 H 9.856680 8.800513 6.807545 5.915177 3.403431 23 H 9.115979 8.139390 6.675491 6.794904 3.895894 24 H 6.904472 5.914797 4.934126 6.107848 3.400463 25 H 5.189715 3.937447 2.543811 4.233989 2.156673 26 O 7.522755 6.296488 3.912301 2.603628 2.470182 27 H 8.174631 6.725965 4.281468 3.559200 2.633300 28 H 6.048959 4.445335 1.998934 3.168216 2.158447 16 17 18 19 20 16 C 0.000000 17 C 1.391225 0.000000 18 C 2.414169 1.390966 0.000000 19 C 2.774270 2.399835 1.390745 0.000000 20 C 2.399094 2.773110 2.413550 1.391527 0.000000 21 H 3.385605 3.854004 3.384597 2.135580 1.081153 22 H 3.857756 3.385541 2.150100 1.083542 2.143632 23 H 3.397077 2.152281 1.083360 2.152168 3.396752 24 H 2.142298 1.083473 2.150638 3.385692 3.856525 25 H 1.081542 2.132651 3.383528 3.855551 3.388167 26 O 3.769865 4.889697 5.066011 4.188944 2.801216 27 H 3.923532 4.917393 4.966056 4.023947 2.720966 28 H 2.804363 4.128912 4.815977 4.470783 3.286180 21 22 23 24 25 21 H 0.000000 22 H 2.448033 0.000000 23 H 4.278202 2.483213 0.000000 24 H 4.937454 4.287135 2.483878 0.000000 25 H 4.294054 4.939083 4.275887 2.441738 0.000000 26 O 2.421045 4.789731 6.117397 5.856604 4.157170 27 H 2.269386 4.539366 5.975977 5.904293 4.408913 28 H 3.563131 5.371011 5.878044 4.856096 2.727817 26 27 28 26 O 0.000000 27 H 0.965052 0.000000 28 H 2.049212 2.290356 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683388 1.202729 0.746904 2 6 0 -0.516378 1.325401 -0.219509 3 6 0 -1.680080 0.399950 -0.080504 4 6 0 -1.967139 -0.292358 1.100792 5 6 0 -3.090309 -1.107566 1.184197 6 6 0 -3.933506 -1.247915 0.086485 7 6 0 -3.657753 -0.560354 -1.094875 8 6 0 -2.545646 0.263905 -1.174320 9 1 0 -2.326156 0.806334 -2.084243 10 1 0 -4.312368 -0.667241 -1.951158 11 1 0 -4.805126 -1.888034 0.151185 12 1 0 -3.307068 -1.629756 2.107855 13 1 0 -1.335384 -0.183560 1.972746 14 8 0 -0.535376 2.226457 -1.035586 15 6 0 1.668889 0.113513 0.294534 16 6 0 1.330506 -1.241488 0.319139 17 6 0 2.246298 -2.214068 -0.069349 18 6 0 3.519949 -1.851378 -0.494853 19 6 0 3.867460 -0.505166 -0.528368 20 6 0 2.950843 0.467119 -0.140009 21 1 0 3.239062 1.507874 -0.191490 22 1 0 4.853921 -0.205536 -0.861804 23 1 0 4.232589 -2.608915 -0.798086 24 1 0 1.959406 -3.258340 -0.036155 25 1 0 0.349824 -1.555285 0.650092 26 8 0 1.272544 2.494681 0.818696 27 1 0 1.996906 2.454404 1.455095 28 1 0 0.297914 0.945010 1.739502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9203659 0.3468710 0.2894719 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.5260914028 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.09D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999793 0.017016 0.007932 -0.007814 Ang= 2.33 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= 14087667. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 1079. Iteration 1 A*A^-1 deviation from orthogonality is 5.61D-15 for 992 152. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 1079. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1845 521. Error on total polarization charges = 0.01784 SCF Done: E(RB3LYP) = -691.366054991 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210289 -0.000178556 -0.001581407 2 6 -0.002633357 0.009605303 -0.000584209 3 6 -0.000079367 -0.002424337 -0.000473781 4 6 0.000360382 0.000540287 -0.000722793 5 6 0.000034454 0.000250953 0.000501723 6 6 0.000012097 0.000045388 -0.000289595 7 6 -0.000268109 0.000140629 0.000097510 8 6 0.000373318 -0.000571207 -0.000386160 9 1 -0.000182475 -0.000161523 0.000126306 10 1 0.000074856 -0.000005656 0.000001598 11 1 -0.000026449 -0.000067512 0.000000638 12 1 -0.000022645 0.000055943 0.000066970 13 1 0.000581014 -0.000342571 0.000615507 14 8 0.000830587 -0.005089848 0.000068760 15 6 -0.004108838 -0.000575605 -0.000886885 16 6 0.001532046 0.001118126 -0.000417015 17 6 0.000119408 0.000230839 0.000413346 18 6 -0.000555552 -0.000185255 -0.000232306 19 6 0.000818423 -0.000781274 0.000274285 20 6 -0.000150783 0.000503420 0.002216672 21 1 -0.000125299 0.001034963 0.000247092 22 1 -0.000005468 0.000072664 -0.000100359 23 1 0.000067977 0.000065620 -0.000060813 24 1 -0.000005280 -0.000077215 0.000009663 25 1 0.000242867 0.000563814 0.000206172 26 8 0.001945741 -0.002128808 0.000431597 27 1 0.000392093 0.001024086 -0.000202626 28 1 0.000568070 -0.002662667 0.000660111 ------------------------------------------------------------------- Cartesian Forces: Max 0.009605303 RMS 0.001487902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003142473 RMS 0.000850974 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 Update second derivatives using D2CorX and points 2 1 4 5 DE= -3.65D-03 DEPred=-6.55D-03 R= 5.57D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-01 DXNew= 1.2613D-01 1.5901D+00 Trust test= 5.57D-01 RLast= 5.30D-01 DXMaxT set to 1.26D-01 ITU= 1 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00446 0.00787 0.01271 0.01456 Eigenvalues --- 0.01689 0.02069 0.02138 0.02151 0.02168 Eigenvalues --- 0.02169 0.02175 0.02184 0.02185 0.02189 Eigenvalues --- 0.02194 0.02195 0.02199 0.02203 0.02205 Eigenvalues --- 0.02210 0.02227 0.03350 0.06133 0.06703 Eigenvalues --- 0.08487 0.15616 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16026 0.16086 0.18592 0.20904 0.21892 Eigenvalues --- 0.21999 0.22007 0.22016 0.23444 0.23657 Eigenvalues --- 0.24853 0.24947 0.25319 0.28280 0.29990 Eigenvalues --- 0.32700 0.34422 0.34822 0.35539 0.35580 Eigenvalues --- 0.35586 0.35588 0.35589 0.35614 0.35635 Eigenvalues --- 0.35746 0.35854 0.40478 0.41818 0.42201 Eigenvalues --- 0.42446 0.42571 0.45243 0.46082 0.46246 Eigenvalues --- 0.46503 0.46806 0.47020 0.47140 0.47649 Eigenvalues --- 0.48380 0.54336 0.97063 RFO step: Lambda=-4.23640338D-03 EMin= 2.81451868D-03 Quartic linear search produced a step of -0.01320. Iteration 1 RMS(Cart)= 0.15488700 RMS(Int)= 0.01356775 Iteration 2 RMS(Cart)= 0.03541877 RMS(Int)= 0.00115584 Iteration 3 RMS(Cart)= 0.00072160 RMS(Int)= 0.00108729 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00108729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92049 -0.00099 -0.00001 -0.00804 -0.00804 2.91245 R2 2.90443 -0.00285 0.00008 -0.02322 -0.02314 2.88129 R3 2.68673 -0.00253 0.00002 -0.00549 -0.00547 2.68126 R4 2.07032 -0.00148 -0.00003 -0.00363 -0.00366 2.06666 R5 2.82195 0.00032 0.00007 -0.00094 -0.00087 2.82109 R6 2.29759 -0.00062 -0.00000 -0.00028 -0.00028 2.29731 R7 2.64369 0.00105 0.00003 0.00156 0.00160 2.64529 R8 2.64841 0.00006 -0.00000 -0.00002 -0.00002 2.64840 R9 2.62735 0.00025 0.00000 0.00054 0.00054 2.62789 R10 2.04515 -0.00067 -0.00003 -0.00147 -0.00150 2.04365 R11 2.62913 -0.00032 -0.00000 -0.00061 -0.00062 2.62851 R12 2.04651 -0.00002 -0.00000 -0.00002 -0.00002 2.04649 R13 2.63506 -0.00012 -0.00001 0.00002 0.00000 2.63507 R14 2.04725 -0.00003 -0.00000 -0.00004 -0.00004 2.04721 R15 2.62018 -0.00016 0.00000 -0.00039 -0.00039 2.61979 R16 2.04682 -0.00000 0.00000 0.00003 0.00003 2.04684 R17 2.04437 0.00026 0.00000 0.00055 0.00056 2.04493 R18 2.63963 0.00040 0.00003 -0.00199 -0.00195 2.63768 R19 2.64377 -0.00224 0.00001 -0.00658 -0.00656 2.63721 R20 2.62904 -0.00017 0.00002 -0.00028 -0.00025 2.62878 R21 2.04382 0.00054 -0.00007 0.00571 0.00564 2.04946 R22 2.62854 0.00062 -0.00003 0.00256 0.00253 2.63108 R23 2.04747 0.00003 -0.00000 0.00007 0.00007 2.04754 R24 2.62813 0.00009 -0.00001 0.00250 0.00248 2.63061 R25 2.04725 -0.00002 0.00000 -0.00013 -0.00013 2.04712 R26 2.62960 0.00074 -0.00001 0.00082 0.00080 2.63041 R27 2.04760 0.00002 -0.00000 0.00007 0.00007 2.04767 R28 2.04308 0.00050 0.00001 0.00287 0.00288 2.04596 R29 1.82368 0.00028 -0.00000 0.00081 0.00081 1.82450 A1 1.94978 -0.00242 0.00025 -0.02916 -0.02894 1.92084 A2 1.85578 0.00078 -0.00014 0.01048 0.01011 1.86589 A3 1.88818 0.00108 0.00003 0.01261 0.01243 1.90061 A4 1.97484 0.00019 -0.00031 -0.00363 -0.00395 1.97089 A5 1.90240 0.00021 0.00014 -0.00290 -0.00270 1.89970 A6 1.89000 0.00029 0.00004 0.01482 0.01471 1.90472 A7 2.09159 0.00065 0.00026 -0.00816 -0.01534 2.07625 A8 2.08367 0.00023 -0.00011 0.01228 0.00469 2.08835 A9 2.10550 -0.00065 -0.00017 0.01052 0.00287 2.10837 A10 2.14741 0.00180 0.00019 0.00067 0.00085 2.14825 A11 2.05872 -0.00144 -0.00013 -0.00104 -0.00119 2.05753 A12 2.07632 -0.00036 -0.00005 0.00006 -0.00000 2.07631 A13 2.10200 -0.00021 0.00001 -0.00075 -0.00074 2.10127 A14 2.10690 0.00066 0.00005 0.00250 0.00255 2.10945 A15 2.07394 -0.00045 -0.00006 -0.00180 -0.00187 2.07208 A16 2.09603 0.00017 0.00002 0.00024 0.00026 2.09629 A17 2.08930 -0.00005 -0.00001 0.00028 0.00028 2.08958 A18 2.09785 -0.00012 -0.00001 -0.00052 -0.00053 2.09732 A19 2.09307 0.00009 -0.00001 0.00031 0.00030 2.09337 A20 2.09450 -0.00001 0.00001 0.00004 0.00005 2.09455 A21 2.09561 -0.00008 0.00000 -0.00036 -0.00035 2.09525 A22 2.09472 0.00002 -0.00001 0.00000 -0.00001 2.09471 A23 2.09624 -0.00009 -0.00000 -0.00049 -0.00049 2.09575 A24 2.09223 0.00007 0.00001 0.00049 0.00050 2.09273 A25 2.10407 0.00030 0.00004 0.00011 0.00016 2.10423 A26 2.07427 -0.00009 -0.00003 0.00011 0.00008 2.07435 A27 2.10481 -0.00020 -0.00002 -0.00022 -0.00023 2.10457 A28 2.12580 -0.00209 0.00023 -0.02119 -0.02098 2.10482 A29 2.09422 0.00044 -0.00018 0.00718 0.00699 2.10120 A30 2.06307 0.00165 -0.00005 0.01411 0.01406 2.07714 A31 2.11036 -0.00077 0.00002 -0.00672 -0.00669 2.10367 A32 2.10192 0.00006 -0.00001 -0.00277 -0.00278 2.09913 A33 2.07087 0.00072 -0.00001 0.00950 0.00948 2.08035 A34 2.10120 -0.00028 -0.00001 -0.00248 -0.00250 2.09871 A35 2.08396 0.00020 0.00003 0.00155 0.00159 2.08554 A36 2.09803 0.00008 -0.00003 0.00093 0.00091 2.09893 A37 2.08124 0.00014 0.00001 0.00373 0.00373 2.08497 A38 2.10090 -0.00012 0.00000 -0.00229 -0.00228 2.09862 A39 2.10104 -0.00003 -0.00001 -0.00144 -0.00145 2.09960 A40 2.10021 0.00008 -0.00001 -0.00031 -0.00033 2.09987 A41 2.09737 0.00000 -0.00002 0.00052 0.00050 2.09787 A42 2.08560 -0.00008 0.00004 -0.00019 -0.00016 2.08544 A43 2.11026 -0.00082 0.00004 -0.00831 -0.00826 2.10200 A44 2.09714 -0.00053 -0.00006 -0.00424 -0.00431 2.09283 A45 2.07569 0.00135 0.00003 0.01260 0.01262 2.08831 A46 1.88221 0.00002 -0.00002 -0.00167 -0.00168 1.88053 D1 1.45113 -0.00085 -0.00290 0.06663 0.06387 1.51499 D2 -1.76488 0.00263 -0.00056 0.29081 0.29006 -1.47482 D3 -2.66975 -0.00160 -0.00323 0.05112 0.04797 -2.62178 D4 0.39743 0.00188 -0.00089 0.27530 0.27417 0.67159 D5 -0.64288 -0.00034 -0.00325 0.07979 0.07680 -0.56608 D6 2.42429 0.00314 -0.00091 0.30397 0.30299 2.72729 D7 -1.18789 -0.00113 0.00076 -0.12011 -0.11936 -1.30725 D8 1.96916 -0.00138 0.00086 -0.12807 -0.12715 1.84201 D9 3.00161 -0.00051 0.00098 -0.11005 -0.10918 2.89243 D10 -0.12453 -0.00076 0.00109 -0.11801 -0.11697 -0.24150 D11 0.89774 -0.00115 0.00104 -0.12444 -0.12336 0.77438 D12 -2.22840 -0.00140 0.00115 -0.13240 -0.13116 -2.35955 D13 3.08881 0.00077 0.00059 -0.01307 -0.01237 3.07644 D14 -1.04773 -0.00161 0.00061 -0.04461 -0.04404 -1.09177 D15 1.06318 -0.00102 0.00061 -0.04028 -0.03973 1.02345 D16 0.36501 0.00231 0.00007 0.19000 0.18981 0.55482 D17 -2.81845 0.00224 0.00020 0.18103 0.18098 -2.63748 D18 -2.70123 -0.00125 -0.00229 -0.03709 -0.03912 -2.74035 D19 0.39850 -0.00132 -0.00216 -0.04606 -0.04796 0.35054 D20 3.10504 -0.00033 0.00006 -0.01015 -0.01010 3.09494 D21 -0.00847 -0.00023 0.00001 -0.00796 -0.00796 -0.01642 D22 0.00571 -0.00023 -0.00008 -0.00107 -0.00114 0.00457 D23 -3.10779 -0.00014 -0.00012 0.00112 0.00100 -3.10680 D24 -3.11917 0.00019 -0.00004 0.00812 0.00807 -3.11109 D25 0.03166 0.00011 -0.00008 0.00729 0.00720 0.03887 D26 -0.01769 0.00017 0.00009 -0.00046 -0.00037 -0.01805 D27 3.13314 0.00010 0.00005 -0.00129 -0.00124 3.13191 D28 0.00804 0.00016 0.00002 0.00233 0.00235 0.01038 D29 -3.13021 0.00011 0.00000 0.00185 0.00185 -3.12836 D30 3.12207 0.00009 0.00007 0.00025 0.00032 3.12239 D31 -0.01617 0.00004 0.00005 -0.00023 -0.00017 -0.01635 D32 -0.01001 -0.00004 0.00002 -0.00205 -0.00203 -0.01205 D33 3.13537 -0.00007 0.00000 -0.00098 -0.00097 3.13440 D34 3.12822 0.00002 0.00004 -0.00158 -0.00154 3.12668 D35 -0.00959 -0.00002 0.00002 -0.00050 -0.00048 -0.01006 D36 -0.00190 -0.00002 -0.00000 0.00053 0.00053 -0.00137 D37 -3.14128 -0.00003 -0.00002 0.00058 0.00057 -3.14071 D38 3.13590 0.00001 0.00001 -0.00055 -0.00053 3.13537 D39 -0.00348 -0.00000 0.00000 -0.00049 -0.00049 -0.00397 D40 0.01586 -0.00005 -0.00005 0.00073 0.00068 0.01654 D41 -3.13513 0.00004 -0.00001 0.00158 0.00156 -3.13357 D42 -3.12793 -0.00003 -0.00004 0.00067 0.00063 -3.12730 D43 0.00426 0.00005 -0.00000 0.00152 0.00152 0.00578 D44 -3.11899 -0.00029 0.00005 -0.01074 -0.01065 -3.12964 D45 0.01355 -0.00025 0.00008 -0.00941 -0.00931 0.00424 D46 0.00742 -0.00006 -0.00005 -0.00297 -0.00302 0.00440 D47 3.13996 -0.00001 -0.00003 -0.00164 -0.00168 3.13827 D48 3.11895 0.00024 -0.00005 0.00928 0.00931 3.12826 D49 -0.03744 0.00029 0.00007 0.01305 0.01318 -0.02426 D50 -0.00774 0.00003 0.00005 0.00192 0.00195 -0.00579 D51 3.11906 0.00008 0.00017 0.00568 0.00581 3.12487 D52 -0.00331 0.00006 0.00002 0.00230 0.00232 -0.00099 D53 3.13652 0.00003 0.00001 0.00113 0.00113 3.13766 D54 -3.13600 0.00002 0.00000 0.00105 0.00106 -3.13495 D55 0.00383 -0.00001 -0.00001 -0.00012 -0.00013 0.00370 D56 -0.00069 -0.00003 0.00001 -0.00039 -0.00039 -0.00108 D57 -3.14071 -0.00009 0.00000 -0.00335 -0.00335 3.13912 D58 -3.14050 0.00001 0.00002 0.00079 0.00080 -3.13970 D59 0.00266 -0.00005 0.00001 -0.00217 -0.00216 0.00050 D60 0.00037 0.00000 -0.00002 -0.00066 -0.00068 -0.00031 D61 -3.13645 -0.00007 -0.00003 -0.00388 -0.00389 -3.14034 D62 3.14039 0.00006 -0.00001 0.00229 0.00227 -3.14052 D63 0.00357 -0.00002 -0.00002 -0.00092 -0.00093 0.00264 D64 0.00394 -0.00001 -0.00001 -0.00016 -0.00015 0.00379 D65 -3.12303 -0.00004 -0.00013 -0.00375 -0.00386 -3.12690 D66 3.14079 0.00007 -0.00000 0.00303 0.00304 -3.13935 D67 0.01382 0.00004 -0.00012 -0.00055 -0.00068 0.01314 Item Value Threshold Converged? Maximum Force 0.003142 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.692218 0.001800 NO RMS Displacement 0.178992 0.001200 NO Predicted change in Energy=-3.052571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238867 -0.038583 -0.099015 2 6 0 0.128271 -0.052088 1.438154 3 6 0 1.375128 0.044122 2.253450 4 6 0 2.507145 0.754823 1.837570 5 6 0 3.619432 0.853892 2.666319 6 6 0 3.618664 0.235249 3.912118 7 6 0 2.495232 -0.473346 4.336608 8 6 0 1.379587 -0.559647 3.518189 9 1 0 0.500108 -1.100918 3.841522 10 1 0 2.491939 -0.955251 5.306637 11 1 0 4.488586 0.307871 4.553659 12 1 0 4.484694 1.416742 2.338733 13 1 0 2.524954 1.259571 0.881299 14 8 0 -0.940643 -0.298579 1.962131 15 6 0 0.468693 -1.453285 -0.619166 16 6 0 1.715548 -2.066011 -0.484345 17 6 0 1.927731 -3.351409 -0.972065 18 6 0 0.895210 -4.042419 -1.600490 19 6 0 -0.351023 -3.437012 -1.735434 20 6 0 -0.564288 -2.151477 -1.246100 21 1 0 -1.541601 -1.696136 -1.344648 22 1 0 -1.163373 -3.964302 -2.221435 23 1 0 1.061182 -5.042517 -1.982298 24 1 0 2.903374 -3.809567 -0.861583 25 1 0 2.533557 -1.540978 -0.003307 26 8 0 -0.956244 0.544739 -0.593601 27 1 0 -0.874903 0.613589 -1.553185 28 1 0 1.088782 0.586277 -0.387490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541201 0.000000 3 C 2.613813 1.492855 0.000000 4 C 3.086250 2.543556 1.399827 0.000000 5 C 4.457781 3.810170 2.421382 1.390620 0.000000 6 C 5.252352 4.287878 2.796634 2.410224 1.390948 7 C 4.995493 3.765767 2.421148 2.784553 2.411484 8 C 3.828435 2.479910 1.401472 2.413235 2.782209 9 H 4.089577 2.648488 2.144470 3.389366 3.864269 10 H 5.927705 4.622531 3.401171 3.867688 3.393452 11 H 6.310905 5.371061 3.879968 3.391610 2.148400 12 H 5.107605 4.684754 3.400111 2.144761 1.082954 13 H 2.805782 2.788301 2.163842 1.081453 2.132780 14 O 2.388968 1.215684 2.359047 3.607272 4.755876 15 C 1.524716 2.512330 3.363892 3.881569 5.103395 16 C 2.537623 3.204893 3.473337 3.738318 4.698649 17 C 3.819593 4.464608 4.715818 5.009082 5.812422 18 C 4.326189 5.073883 5.637640 6.118179 7.042791 19 C 3.817742 4.664664 5.568580 6.205398 7.317910 20 C 2.534794 3.477397 4.563862 5.233479 6.468600 21 H 2.732975 3.638042 4.947940 5.703162 7.016179 22 H 4.677842 5.510567 6.521966 7.226227 8.365426 23 H 5.409465 6.121617 6.626765 7.091639 7.932335 24 H 4.679896 5.206595 5.185546 5.317526 5.891238 25 H 2.744441 3.174902 2.991229 2.942826 3.747190 26 O 1.418862 2.379160 3.713706 4.236719 5.626675 27 H 1.944331 3.224529 4.458408 4.791181 6.169360 28 H 1.093628 2.159413 2.711179 2.644060 3.975118 6 7 8 9 10 6 C 0.000000 7 C 1.394417 0.000000 8 C 2.408424 1.386334 0.000000 9 H 3.393482 2.149297 1.082128 0.000000 10 H 2.152088 1.083143 2.142983 2.476928 0.000000 11 H 1.083335 2.151946 3.389788 4.289497 2.479728 12 H 2.149761 3.394392 3.865090 4.947112 4.290207 13 H 3.381020 3.865623 3.402148 4.293580 4.948751 14 O 4.987453 4.180182 2.805875 2.500324 4.837309 15 C 5.771135 5.443054 4.329668 4.474694 6.281457 16 C 5.314747 5.136738 4.289789 4.595849 5.947440 17 C 6.291153 6.065254 5.315710 5.502130 6.744034 18 C 7.490293 7.109675 6.210088 6.198712 7.732306 19 C 7.819128 7.331724 6.234966 6.106079 7.989514 20 C 7.056965 6.583571 5.386188 5.302878 7.328700 21 H 7.615259 7.075868 5.785510 5.605285 7.813959 22 H 8.838810 8.281309 7.141540 6.908370 8.893118 23 H 8.315027 7.928581 7.103018 7.054636 8.478289 24 H 6.297650 6.190165 5.662713 5.935627 6.809063 25 H 4.434297 4.469470 3.833483 4.371645 5.342313 26 O 6.428613 6.103781 4.856191 4.949694 6.996624 27 H 7.085536 6.872328 5.672569 5.825209 7.800900 28 H 5.001015 5.041628 4.080691 4.591047 6.063682 11 12 13 14 15 11 H 0.000000 12 H 2.476996 0.000000 13 H 4.271746 2.447324 0.000000 14 O 6.046513 5.702493 3.950492 0.000000 15 C 6.783755 5.754519 3.720107 3.159536 0.000000 16 C 6.221459 5.269489 3.685054 4.020499 1.395800 17 C 7.105064 6.343083 5.005274 5.114377 2.419960 18 C 8.349307 7.629175 6.076713 5.484429 2.801522 19 C 8.774888 7.971319 6.097248 4.885632 2.419330 20 C 8.075713 7.146708 5.069960 3.723926 1.395553 21 H 8.670019 7.718390 5.497992 3.639932 2.150949 22 H 9.802959 9.036118 7.107712 5.566809 3.396485 23 H 9.115509 8.491983 7.075248 6.486199 3.884811 24 H 6.985059 6.329053 5.373733 5.922573 3.396837 25 H 5.292100 4.247375 2.936951 4.180499 2.156534 26 O 7.496437 6.242017 3.847734 2.691319 2.454220 27 H 8.133512 6.672133 4.231198 3.632330 2.636211 28 H 6.004260 4.433304 2.031193 3.228351 2.144294 16 17 18 19 20 16 C 0.000000 17 C 1.391093 0.000000 18 C 2.413487 1.392305 0.000000 19 C 2.777693 2.404742 1.392057 0.000000 20 C 2.405250 2.779405 2.414826 1.391952 0.000000 21 H 3.389093 3.861996 3.392425 2.144957 1.082677 22 H 3.861239 3.389910 2.151612 1.083579 2.143948 23 H 3.395827 2.152052 1.083292 2.152420 3.397389 24 H 2.143181 1.083510 2.152423 3.390208 3.862874 25 H 1.084526 2.140835 3.390041 3.862125 3.393212 26 O 3.737168 4.862151 5.048140 4.186217 2.801600 27 H 3.877256 4.890160 4.981360 4.088402 2.799352 28 H 2.727059 4.068284 4.788910 4.480719 3.311366 21 22 23 24 25 21 H 0.000000 22 H 2.460973 0.000000 23 H 4.287114 2.483622 0.000000 24 H 4.945478 4.290870 2.483916 0.000000 25 H 4.293040 4.945693 4.283114 2.453548 0.000000 26 O 2.434797 4.798353 6.100485 5.824813 4.108209 27 H 2.413049 4.635392 5.993671 5.858157 4.319940 28 H 3.611713 5.398455 5.850427 4.779221 2.600036 26 27 28 26 O 0.000000 27 H 0.965483 0.000000 28 H 2.055805 2.283779 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670206 1.226542 0.729684 2 6 0 -0.475607 1.300248 -0.298413 3 6 0 -1.665462 0.416636 -0.119273 4 6 0 -2.141915 0.021740 1.136340 5 6 0 -3.288678 -0.757964 1.240351 6 6 0 -3.964302 -1.161724 0.093509 7 6 0 -3.499063 -0.771975 -1.161898 8 6 0 -2.365054 0.018590 -1.266554 9 1 0 -2.000251 0.332482 -2.235776 10 1 0 -4.023934 -1.084448 -2.056364 11 1 0 -4.853714 -1.774695 0.176141 12 1 0 -3.654637 -1.047004 2.217755 13 1 0 -1.644561 0.338083 2.043042 14 8 0 -0.330089 1.949766 -1.315682 15 6 0 1.654987 0.130597 0.337425 16 6 0 1.332659 -1.214498 0.524729 17 6 0 2.237829 -2.212811 0.179508 18 6 0 3.477761 -1.879609 -0.359061 19 6 0 3.803415 -0.539757 -0.550292 20 6 0 2.897364 0.459465 -0.206552 21 1 0 3.156326 1.497527 -0.372552 22 1 0 4.764596 -0.266942 -0.969634 23 1 0 4.183487 -2.657010 -0.625742 24 1 0 1.971594 -3.251453 0.335512 25 1 0 0.374108 -1.493072 0.948726 26 8 0 1.265649 2.513549 0.776915 27 1 0 1.947145 2.497591 1.460630 28 1 0 0.250528 0.989524 1.711374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9289684 0.3461431 0.2970050 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1005.8969350751 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.11D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998584 0.051536 0.011861 0.005771 Ang= 6.10 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= 14625792. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1705 165. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 464. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1799 1648. Error on total polarization charges = 0.01774 SCF Done: E(RB3LYP) = -691.367379890 A.U. after 14 cycles NFock= 14 Conv=0.76D-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 0.000300600 0.008167413 -0.000991362 2 6 0.002452859 -0.015474486 -0.000075674 3 6 -0.000921659 0.004977214 0.000945953 4 6 0.000110015 0.000086860 -0.000146258 5 6 0.000141555 -0.000166028 0.000064588 6 6 -0.000064053 0.000208484 -0.000033948 7 6 -0.000023631 -0.000323537 -0.000037971 8 6 -0.000011868 -0.000160793 0.000141523 9 1 -0.000038273 -0.000007606 0.000048580 10 1 0.000049534 -0.000083257 -0.000040504 11 1 0.000001350 -0.000048952 0.000004569 12 1 -0.000007310 0.000016950 0.000005933 13 1 -0.000149515 -0.000081115 -0.000398296 14 8 -0.002073639 0.005122289 -0.000029488 15 6 -0.000347135 -0.000766302 0.000635496 16 6 0.001735038 -0.000379083 -0.000877042 17 6 0.000136933 0.000183081 0.000487037 18 6 -0.000665042 0.000349294 -0.000088909 19 6 0.000913225 -0.000691481 0.000079284 20 6 -0.000809493 -0.000665272 0.001509315 21 1 0.000783784 0.000315068 -0.000018084 22 1 0.000127039 -0.000159798 -0.000071261 23 1 -0.000001216 -0.000026442 -0.000046891 24 1 -0.000078702 -0.000233214 -0.000162000 25 1 -0.000645645 -0.000012761 -0.000531351 26 8 -0.000693717 0.000724660 -0.000268942 27 1 -0.000397789 0.000685534 0.000091258 28 1 0.000176758 -0.001556721 -0.000195556 ------------------------------------------------------------------- Cartesian Forces: Max 0.015474486 RMS 0.002146885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003229331 RMS 0.000839445 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 5 6 DE= -1.32D-03 DEPred=-3.05D-03 R= 4.34D-01 Trust test= 4.34D-01 RLast= 6.58D-01 DXMaxT set to 1.26D-01 ITU= 0 1 0 -1 -1 0 Eigenvalues --- 0.00285 0.00540 0.01122 0.01271 0.01464 Eigenvalues --- 0.01789 0.02086 0.02148 0.02156 0.02169 Eigenvalues --- 0.02171 0.02183 0.02184 0.02185 0.02193 Eigenvalues --- 0.02194 0.02197 0.02199 0.02203 0.02205 Eigenvalues --- 0.02210 0.02227 0.04549 0.06138 0.06895 Eigenvalues --- 0.08207 0.15601 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16035 0.16048 0.18614 0.20792 0.21861 Eigenvalues --- 0.21999 0.22004 0.22013 0.23408 0.23535 Eigenvalues --- 0.24784 0.24847 0.25147 0.28297 0.30079 Eigenvalues --- 0.32679 0.34338 0.34820 0.35551 0.35580 Eigenvalues --- 0.35586 0.35588 0.35589 0.35614 0.35635 Eigenvalues --- 0.35744 0.35852 0.40288 0.41860 0.42247 Eigenvalues --- 0.42457 0.42553 0.45165 0.46044 0.46238 Eigenvalues --- 0.46492 0.46796 0.47018 0.47128 0.47648 Eigenvalues --- 0.48384 0.54335 0.97082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.12982012D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.01799 -0.01799 Iteration 1 RMS(Cart)= 0.13238624 RMS(Int)= 0.00573911 Iteration 2 RMS(Cart)= 0.00994684 RMS(Int)= 0.00015859 Iteration 3 RMS(Cart)= 0.00004273 RMS(Int)= 0.00015685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91245 0.00054 -0.00014 0.00344 0.00329 2.91574 R2 2.88129 0.00180 -0.00042 0.00575 0.00533 2.88663 R3 2.68126 0.00156 -0.00010 -0.00234 -0.00244 2.67882 R4 2.06666 -0.00070 -0.00007 -0.00325 -0.00331 2.06334 R5 2.82109 -0.00018 -0.00002 0.00002 0.00000 2.82109 R6 2.29731 0.00077 -0.00000 0.00000 -0.00000 2.29731 R7 2.64529 0.00003 0.00003 0.00121 0.00123 2.64652 R8 2.64840 0.00017 -0.00000 0.00043 0.00043 2.64883 R9 2.62789 0.00010 0.00001 0.00048 0.00049 2.62838 R10 2.04365 0.00031 -0.00003 -0.00002 -0.00004 2.04361 R11 2.62851 0.00008 -0.00001 -0.00031 -0.00032 2.62819 R12 2.04649 0.00000 -0.00000 -0.00004 -0.00005 2.04644 R13 2.63507 0.00016 0.00000 0.00013 0.00013 2.63519 R14 2.04721 -0.00000 -0.00000 -0.00006 -0.00006 2.04715 R15 2.61979 -0.00007 -0.00001 -0.00032 -0.00033 2.61947 R16 2.04684 0.00000 0.00000 -0.00002 -0.00002 2.04682 R17 2.04493 0.00005 0.00001 0.00042 0.00043 2.04536 R18 2.63768 0.00114 -0.00004 0.00340 0.00337 2.64105 R19 2.63721 -0.00033 -0.00012 -0.00288 -0.00299 2.63422 R20 2.62878 -0.00014 -0.00000 -0.00097 -0.00097 2.62781 R21 2.04946 -0.00073 0.00010 -0.00207 -0.00197 2.04749 R22 2.63108 -0.00011 0.00005 0.00060 0.00064 2.63172 R23 2.04754 0.00001 0.00000 0.00011 0.00011 2.04764 R24 2.63061 -0.00077 0.00004 -0.00244 -0.00241 2.62820 R25 2.04712 0.00004 -0.00000 0.00004 0.00003 2.04716 R26 2.63041 0.00068 0.00001 0.00268 0.00270 2.63310 R27 2.04767 0.00001 0.00000 0.00010 0.00010 2.04777 R28 2.04596 -0.00057 0.00005 -0.00138 -0.00133 2.04464 R29 1.82450 -0.00008 0.00001 0.00007 0.00008 1.82458 A1 1.92084 -0.00323 -0.00052 -0.01978 -0.02030 1.90054 A2 1.86589 -0.00077 0.00018 -0.00846 -0.00829 1.85759 A3 1.90061 0.00212 0.00022 0.01568 0.01589 1.91649 A4 1.97089 0.00283 -0.00007 0.00898 0.00877 1.97965 A5 1.89970 -0.00060 -0.00005 -0.00342 -0.00344 1.89627 A6 1.90472 -0.00031 0.00026 0.00768 0.00793 1.91265 A7 2.07625 0.00094 -0.00028 0.01190 0.01056 2.08681 A8 2.08835 -0.00097 0.00008 -0.00245 -0.00343 2.08492 A9 2.10837 0.00060 0.00005 0.00172 0.00071 2.10908 A10 2.14825 -0.00049 0.00002 0.00241 0.00240 2.15065 A11 2.05753 0.00023 -0.00002 -0.00218 -0.00223 2.05530 A12 2.07631 0.00028 -0.00000 0.00033 0.00031 2.07663 A13 2.10127 -0.00019 -0.00001 -0.00076 -0.00077 2.10050 A14 2.10945 -0.00015 0.00005 0.00073 0.00077 2.11023 A15 2.07208 0.00034 -0.00003 0.00006 0.00002 2.07210 A16 2.09629 -0.00004 0.00000 0.00012 0.00012 2.09641 A17 2.08958 0.00001 0.00000 -0.00005 -0.00004 2.08953 A18 2.09732 0.00002 -0.00001 -0.00007 -0.00007 2.09724 A19 2.09337 0.00014 0.00001 0.00050 0.00050 2.09387 A20 2.09455 -0.00004 0.00000 -0.00004 -0.00004 2.09451 A21 2.09525 -0.00010 -0.00001 -0.00045 -0.00045 2.09480 A22 2.09471 -0.00005 -0.00000 -0.00014 -0.00014 2.09457 A23 2.09575 0.00001 -0.00001 -0.00016 -0.00016 2.09558 A24 2.09273 0.00004 0.00001 0.00029 0.00030 2.09303 A25 2.10423 -0.00015 0.00000 -0.00005 -0.00004 2.10419 A26 2.07435 0.00010 0.00000 0.00046 0.00046 2.07481 A27 2.10457 0.00005 -0.00000 -0.00042 -0.00042 2.10415 A28 2.10482 -0.00037 -0.00038 0.00056 0.00013 2.10495 A29 2.10120 0.00090 0.00013 0.00095 0.00102 2.10222 A30 2.07714 -0.00053 0.00025 -0.00140 -0.00117 2.07597 A31 2.10367 0.00028 -0.00012 0.00060 0.00049 2.10417 A32 2.09913 -0.00044 -0.00005 0.00045 0.00040 2.09953 A33 2.08035 0.00016 0.00017 -0.00105 -0.00089 2.07946 A34 2.09871 -0.00014 -0.00004 0.00052 0.00048 2.09918 A35 2.08554 0.00037 0.00003 0.00044 0.00047 2.08601 A36 2.09893 -0.00023 0.00002 -0.00097 -0.00096 2.09798 A37 2.08497 0.00013 0.00007 -0.00132 -0.00126 2.08371 A38 2.09862 -0.00005 -0.00004 0.00047 0.00043 2.09905 A39 2.09960 -0.00008 -0.00003 0.00085 0.00082 2.10042 A40 2.09987 0.00023 -0.00001 0.00152 0.00152 2.10139 A41 2.09787 -0.00033 0.00001 -0.00078 -0.00077 2.09710 A42 2.08544 0.00011 -0.00000 -0.00074 -0.00075 2.08469 A43 2.10200 0.00003 -0.00015 0.00007 -0.00007 2.10193 A44 2.09283 -0.00054 -0.00008 -0.00340 -0.00349 2.08934 A45 2.08831 0.00051 0.00023 0.00336 0.00358 2.09189 A46 1.88053 0.00117 -0.00003 0.00653 0.00650 1.88703 D1 1.51499 0.00120 0.00115 0.00025 0.00126 1.51625 D2 -1.47482 -0.00302 0.00522 -0.08233 -0.07720 -1.55202 D3 -2.62178 0.00224 0.00086 -0.00598 -0.00507 -2.62685 D4 0.67159 -0.00198 0.00493 -0.08855 -0.08353 0.58806 D5 -0.56608 0.00256 0.00138 0.00667 0.00807 -0.55801 D6 2.72729 -0.00165 0.00545 -0.07591 -0.07039 2.65690 D7 -1.30725 -0.00143 -0.00215 -0.16228 -0.16447 -1.47171 D8 1.84201 -0.00161 -0.00229 -0.18001 -0.18235 1.65966 D9 2.89243 -0.00008 -0.00196 -0.14378 -0.14573 2.74670 D10 -0.24150 -0.00026 -0.00210 -0.16152 -0.16361 -0.40511 D11 0.77438 -0.00112 -0.00222 -0.15703 -0.15920 0.61517 D12 -2.35955 -0.00131 -0.00236 -0.17476 -0.17709 -2.53664 D13 3.07644 0.00131 -0.00022 -0.02506 -0.02526 3.05118 D14 -1.09177 -0.00151 -0.00079 -0.04995 -0.05080 -1.14257 D15 1.02345 -0.00062 -0.00071 -0.04295 -0.04362 0.97982 D16 0.55482 -0.00222 0.00341 -0.04315 -0.03980 0.51502 D17 -2.63748 -0.00185 0.00326 -0.03015 -0.02696 -2.66443 D18 -2.74035 0.00190 -0.00070 0.04005 0.03941 -2.70094 D19 0.35054 0.00227 -0.00086 0.05305 0.05225 0.40280 D20 3.09494 0.00030 -0.00018 0.00294 0.00278 3.09772 D21 -0.01642 0.00017 -0.00014 0.00187 0.00174 -0.01469 D22 0.00457 -0.00007 -0.00002 -0.01013 -0.01015 -0.00557 D23 -3.10680 -0.00020 0.00002 -0.01120 -0.01118 -3.11798 D24 -3.11109 -0.00033 0.00015 -0.00629 -0.00613 -3.11722 D25 0.03887 -0.00022 0.00013 -0.00513 -0.00499 0.03388 D26 -0.01805 -0.00000 -0.00001 0.00622 0.00622 -0.01184 D27 3.13191 0.00011 -0.00002 0.00738 0.00736 3.13927 D28 0.01038 0.00005 0.00004 0.00675 0.00680 0.01718 D29 -3.12836 -0.00000 0.00003 0.00349 0.00352 -3.12484 D30 3.12239 0.00017 0.00001 0.00782 0.00783 3.13022 D31 -0.01635 0.00012 -0.00000 0.00455 0.00455 -0.01180 D32 -0.01205 0.00004 -0.00004 0.00065 0.00061 -0.01143 D33 3.13440 -0.00007 -0.00002 -0.00410 -0.00412 3.13027 D34 3.12668 0.00009 -0.00003 0.00393 0.00391 3.13058 D35 -0.01006 -0.00001 -0.00001 -0.00082 -0.00083 -0.01089 D36 -0.00137 -0.00011 0.00001 -0.00456 -0.00455 -0.00592 D37 -3.14071 -0.00011 0.00001 -0.00500 -0.00499 3.13748 D38 3.13537 -0.00001 -0.00001 0.00020 0.00019 3.13556 D39 -0.00397 -0.00001 -0.00001 -0.00025 -0.00026 -0.00423 D40 0.01654 0.00009 0.00001 0.00106 0.00108 0.01762 D41 -3.13357 -0.00003 0.00003 -0.00011 -0.00008 -3.13365 D42 -3.12730 0.00009 0.00001 0.00151 0.00152 -3.12578 D43 0.00578 -0.00003 0.00003 0.00033 0.00036 0.00614 D44 -3.12964 -0.00027 -0.00019 -0.01842 -0.01860 3.13495 D45 0.00424 -0.00029 -0.00017 -0.01839 -0.01855 -0.01431 D46 0.00440 -0.00008 -0.00005 -0.00091 -0.00097 0.00343 D47 3.13827 -0.00010 -0.00003 -0.00089 -0.00092 3.13736 D48 3.12826 0.00020 0.00017 0.01591 0.01608 -3.13884 D49 -0.02426 0.00033 0.00024 0.01882 0.01905 -0.00521 D50 -0.00579 0.00002 0.00004 -0.00155 -0.00151 -0.00730 D51 3.12487 0.00015 0.00010 0.00136 0.00146 3.12633 D52 -0.00099 0.00008 0.00004 0.00288 0.00292 0.00193 D53 3.13766 -0.00000 0.00002 -0.00003 -0.00001 3.13765 D54 -3.13495 0.00010 0.00002 0.00284 0.00286 -3.13209 D55 0.00370 0.00002 -0.00000 -0.00006 -0.00006 0.00363 D56 -0.00108 -0.00003 -0.00001 -0.00234 -0.00234 -0.00342 D57 3.13912 -0.00007 -0.00006 -0.00417 -0.00423 3.13490 D58 -3.13970 0.00006 0.00001 0.00059 0.00060 -3.13910 D59 0.00050 0.00001 -0.00004 -0.00124 -0.00128 -0.00078 D60 -0.00031 -0.00003 -0.00001 -0.00013 -0.00014 -0.00045 D61 -3.14034 -0.00006 -0.00007 -0.00222 -0.00229 3.14055 D62 -3.14052 0.00001 0.00004 0.00170 0.00174 -3.13877 D63 0.00264 -0.00001 -0.00002 -0.00039 -0.00040 0.00223 D64 0.00379 0.00004 -0.00000 0.00209 0.00209 0.00588 D65 -3.12690 -0.00008 -0.00007 -0.00077 -0.00084 -3.12774 D66 -3.13935 0.00006 0.00005 0.00417 0.00422 -3.13513 D67 0.01314 -0.00006 -0.00001 0.00130 0.00129 0.01443 Item Value Threshold Converged? Maximum Force 0.003229 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.626612 0.001800 NO RMS Displacement 0.134357 0.001200 NO Predicted change in Energy=-1.277659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268608 -0.006795 -0.143226 2 6 0 0.135194 -0.039366 1.393593 3 6 0 1.361511 0.039583 2.241256 4 6 0 2.525419 0.710890 1.846275 5 6 0 3.616197 0.791378 2.705498 6 6 0 3.564841 0.186777 3.956930 7 6 0 2.412984 -0.489826 4.356956 8 6 0 1.317187 -0.553697 3.510436 9 1 0 0.416042 -1.070209 3.814819 10 1 0 2.372648 -0.964517 5.329692 11 1 0 4.419312 0.241607 4.620574 12 1 0 4.505358 1.326321 2.395710 13 1 0 2.585706 1.198309 0.882804 14 8 0 -0.959526 -0.206137 1.895248 15 6 0 0.496930 -1.429566 -0.650143 16 6 0 1.781067 -1.980826 -0.668625 17 6 0 1.986766 -3.278909 -1.122913 18 6 0 0.912635 -4.045483 -1.567958 19 6 0 -0.367492 -3.502134 -1.549867 20 6 0 -0.575741 -2.203204 -1.090609 21 1 0 -1.577025 -1.793810 -1.068320 22 1 0 -1.212103 -4.087218 -1.894206 23 1 0 1.073866 -5.054537 -1.927647 24 1 0 2.990001 -3.688208 -1.133384 25 1 0 2.631055 -1.397657 -0.334896 26 8 0 -0.922245 0.582995 -0.636710 27 1 0 -0.830513 0.690772 -1.591808 28 1 0 1.125927 0.606819 -0.427253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542943 0.000000 3 C 2.623422 1.492856 0.000000 4 C 3.092957 2.545777 1.400480 0.000000 5 C 4.467512 3.811642 2.421637 1.390877 0.000000 6 C 5.264400 4.287694 2.796403 2.410385 1.390778 7 C 5.008324 3.764672 2.421168 2.785296 2.411746 8 C 3.840295 2.478441 1.401700 2.414215 2.782553 9 H 4.101062 2.646479 2.145146 3.390715 3.864854 10 H 5.941133 4.621145 3.401331 3.868401 3.393521 11 H 6.323278 5.370849 3.879705 3.391724 2.148199 12 H 5.115999 4.686968 3.400488 2.144946 1.082930 13 H 2.806057 2.792446 2.164877 1.081430 2.133007 14 O 2.388185 1.215682 2.359515 3.603911 4.752766 15 C 1.527538 2.498072 3.356499 3.863731 5.091438 16 C 2.541727 3.275807 3.567281 3.758207 4.736827 17 C 3.823425 4.500639 4.766651 5.002471 5.820568 18 C 4.330777 5.042238 5.603514 6.072984 6.997635 19 C 3.821080 4.572462 5.468622 6.136145 7.239624 20 C 2.536665 3.370294 4.459189 5.170534 6.399241 21 H 2.730491 3.474303 4.790576 5.621248 6.920582 22 H 4.680629 5.386087 6.384045 7.140176 8.262594 23 H 5.414083 6.087994 6.588820 7.041991 7.880621 24 H 4.683929 5.277270 5.285509 5.333504 5.932607 25 H 2.748161 3.325950 3.211535 3.035561 3.873806 26 O 1.417571 2.372265 3.713964 4.250642 5.640145 27 H 1.947577 3.221538 4.463339 4.804487 6.184674 28 H 1.091874 2.171310 2.738284 2.671767 4.006200 6 7 8 9 10 6 C 0.000000 7 C 1.394485 0.000000 8 C 2.408238 1.386162 0.000000 9 H 3.393397 2.149077 1.082357 0.000000 10 H 2.152041 1.083132 2.143004 2.476756 0.000000 11 H 1.083305 2.151707 3.389409 4.289087 2.479197 12 H 2.149544 3.394540 3.865425 4.947699 4.290063 13 H 3.381147 3.866441 3.403398 4.295385 4.949549 14 O 4.987465 4.185009 2.813015 2.514669 4.844990 15 C 5.766261 5.442923 4.330171 4.480130 6.284347 16 C 5.410741 5.280044 4.440320 4.774285 6.112501 17 C 6.348708 6.163571 5.416921 5.632648 6.865961 18 C 7.447859 7.070951 6.176270 6.170344 7.694255 19 C 7.706888 7.189965 6.094103 5.942057 7.827912 20 C 6.952271 6.445471 5.241532 5.131329 7.172699 21 H 7.457523 6.859603 5.556919 5.323623 7.564536 22 H 8.678826 8.072144 6.934929 6.659292 8.647913 23 H 8.264657 7.882008 7.063250 7.020222 8.431136 24 H 6.423180 6.380159 5.847096 6.161485 7.040665 25 H 4.669278 4.783846 4.150312 4.715256 5.686998 26 O 6.433697 6.100114 4.848293 4.933580 6.989211 27 H 7.096594 6.877635 5.673994 5.821217 7.804319 28 H 5.034461 5.074229 4.109595 4.616442 6.096379 11 12 13 14 15 11 H 0.000000 12 H 2.476697 0.000000 13 H 4.271805 2.447516 0.000000 14 O 6.046467 5.697704 3.945400 0.000000 15 C 6.779259 5.739305 3.690344 3.177586 0.000000 16 C 6.314679 5.267745 3.627848 4.151363 1.397583 17 C 7.162329 6.319189 4.942379 5.218415 2.421403 18 C 8.305050 7.581200 6.025177 5.499032 2.803251 19 C 8.660452 7.913673 6.060811 4.804468 2.419146 20 C 7.971528 7.101375 5.045730 3.612604 1.393969 21 H 8.512490 7.663556 5.485252 3.418296 2.146820 22 H 9.638149 8.966557 7.076153 5.430152 3.395822 23 H 9.062027 8.436936 7.020141 6.500476 3.886552 24 H 7.112975 6.316353 5.301558 6.074223 3.398586 25 H 5.517402 4.288272 2.867732 4.391529 2.157519 26 O 7.502520 6.261547 3.872112 2.652344 2.462649 27 H 8.145925 6.691468 4.248747 3.602866 2.672952 28 H 6.038238 4.461766 2.048674 3.225526 2.142937 16 17 18 19 20 16 C 0.000000 17 C 1.390578 0.000000 18 C 2.413665 1.392644 0.000000 19 C 2.776197 2.403050 1.390784 0.000000 20 C 2.404592 2.779320 2.416012 1.393378 0.000000 21 H 3.386962 3.861230 3.393829 2.147842 1.081975 22 H 3.859793 3.388365 2.150045 1.083633 2.144816 23 H 3.396021 2.152635 1.083310 2.151787 3.398813 24 H 2.143052 1.083566 2.152196 3.388339 3.862845 25 H 1.083486 2.138969 3.388863 3.859568 3.391688 26 O 3.725868 4.859324 5.065255 4.222544 2.844116 27 H 3.848384 4.890326 5.046905 4.218602 2.948086 28 H 2.680183 4.040281 4.794853 4.513763 3.351409 21 22 23 24 25 21 H 0.000000 22 H 2.464746 0.000000 23 H 4.289289 2.482434 0.000000 24 H 4.944764 4.289025 2.483803 0.000000 25 H 4.289846 4.943183 4.281876 2.452152 0.000000 26 O 2.502844 4.845225 6.118230 5.813391 4.079217 27 H 2.646596 4.802733 6.062014 5.829403 4.233653 28 H 3.671503 5.445395 5.857033 4.735045 2.508359 26 27 28 26 O 0.000000 27 H 0.965527 0.000000 28 H 2.058992 2.278353 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670532 1.213519 0.799995 2 6 0 -0.465156 1.300405 -0.240840 3 6 0 -1.655038 0.408557 -0.108908 4 6 0 -2.128890 -0.061531 1.122281 5 6 0 -3.274633 -0.847932 1.180462 6 6 0 -3.946442 -1.189815 0.011679 7 6 0 -3.478812 -0.732371 -1.219846 8 6 0 -2.348954 0.068529 -1.278363 9 1 0 -1.982507 0.434552 -2.228752 10 1 0 -3.998584 -1.000815 -2.131412 11 1 0 -4.832654 -1.811119 0.058143 12 1 0 -3.640869 -1.192989 2.139390 13 1 0 -1.630390 0.199683 2.045728 14 8 0 -0.343120 2.039142 -1.198575 15 6 0 1.655661 0.129046 0.367778 16 6 0 1.422163 -1.211819 0.685263 17 6 0 2.315568 -2.199211 0.284526 18 6 0 3.457422 -1.861678 -0.437761 19 6 0 3.693406 -0.528946 -0.757792 20 6 0 2.796716 0.460966 -0.360901 21 1 0 2.982362 1.493477 -0.625716 22 1 0 4.578436 -0.252243 -1.318524 23 1 0 4.156508 -2.630266 -0.744536 24 1 0 2.119841 -3.233127 0.543029 25 1 0 0.544221 -1.493919 1.254103 26 8 0 1.249729 2.505453 0.870317 27 1 0 1.910265 2.500461 1.574525 28 1 0 0.259248 0.943226 1.774662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9057405 0.3490379 0.2999537 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1005.5603403615 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.31D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999904 -0.013308 -0.001902 -0.003365 Ang= -1.59 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= 14217987. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 5.19D-15 for 1684 167. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1140 152. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368810351 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570854 0.001780489 0.000817863 2 6 0.000660575 -0.003894040 -0.000159590 3 6 0.000363782 0.001029634 -0.000193229 4 6 -0.000534290 -0.000246164 0.000008997 5 6 -0.000144051 -0.000202639 -0.000105273 6 6 0.000007228 -0.000109803 0.000090577 7 6 0.000136735 -0.000019438 0.000140232 8 6 -0.000086699 0.000058774 -0.000076011 9 1 0.000025856 0.000113658 -0.000037950 10 1 0.000013743 -0.000033715 0.000003699 11 1 0.000007732 0.000043214 0.000048904 12 1 0.000006609 0.000025284 -0.000020599 13 1 -0.000327187 0.000138829 -0.000306822 14 8 -0.000321473 0.001169475 0.000260984 15 6 0.001067313 0.000141867 0.000306602 16 6 -0.000221967 0.000413330 -0.000759737 17 6 0.000423776 -0.000320287 0.000027269 18 6 0.000305008 0.000575091 0.000226443 19 6 -0.000857121 0.000662078 -0.000027047 20 6 -0.000741338 -0.001895787 0.000974551 21 1 0.000072826 0.000625399 -0.000543888 22 1 0.000072870 -0.000168830 0.000026948 23 1 -0.000021415 -0.000026289 0.000047660 24 1 -0.000063480 -0.000148464 -0.000136292 25 1 -0.000151462 0.000586791 0.000038831 26 8 -0.001043673 0.000463325 -0.001610196 27 1 0.000087063 -0.000218695 0.000137723 28 1 0.000692186 -0.000543086 0.000819349 ------------------------------------------------------------------- Cartesian Forces: Max 0.003894040 RMS 0.000680791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001493886 RMS 0.000413891 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 6 7 DE= -1.43D-03 DEPred=-1.28D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 2.1213D-01 1.3346D+00 Trust test= 1.12D+00 RLast= 4.45D-01 DXMaxT set to 2.12D-01 ITU= 1 0 1 0 -1 -1 0 Eigenvalues --- 0.00260 0.00528 0.01139 0.01273 0.01463 Eigenvalues --- 0.01796 0.02076 0.02123 0.02152 0.02168 Eigenvalues --- 0.02171 0.02179 0.02184 0.02186 0.02190 Eigenvalues --- 0.02195 0.02198 0.02199 0.02205 0.02209 Eigenvalues --- 0.02213 0.02228 0.03797 0.06227 0.07022 Eigenvalues --- 0.08076 0.15645 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16039 0.16087 0.19486 0.20703 0.21854 Eigenvalues --- 0.21999 0.22006 0.22044 0.23408 0.23555 Eigenvalues --- 0.24806 0.24990 0.25711 0.28355 0.30242 Eigenvalues --- 0.32688 0.34339 0.34790 0.35577 0.35584 Eigenvalues --- 0.35587 0.35588 0.35595 0.35614 0.35635 Eigenvalues --- 0.35746 0.35846 0.40281 0.41827 0.42188 Eigenvalues --- 0.42466 0.42506 0.45096 0.46051 0.46263 Eigenvalues --- 0.46547 0.46844 0.47020 0.47157 0.47664 Eigenvalues --- 0.48729 0.54335 0.97066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-7.47429282D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.05238 -0.84941 -0.20296 Iteration 1 RMS(Cart)= 0.13386863 RMS(Int)= 0.00671431 Iteration 2 RMS(Cart)= 0.01402786 RMS(Int)= 0.00024011 Iteration 3 RMS(Cart)= 0.00011747 RMS(Int)= 0.00023498 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91574 -0.00028 0.00183 -0.00341 -0.00158 2.91416 R2 2.88663 -0.00049 0.00092 -0.00515 -0.00423 2.88240 R3 2.67882 0.00142 -0.00368 0.00604 0.00236 2.68118 R4 2.06334 0.00003 -0.00423 0.00230 -0.00193 2.06141 R5 2.82109 -0.00065 -0.00017 -0.00280 -0.00298 2.81811 R6 2.29731 0.00024 -0.00006 0.00015 0.00009 2.29739 R7 2.64652 -0.00091 0.00162 -0.00402 -0.00240 2.64413 R8 2.64883 -0.00009 0.00045 -0.00073 -0.00028 2.64855 R9 2.62838 -0.00003 0.00062 -0.00048 0.00014 2.62852 R10 2.04361 0.00032 -0.00035 0.00116 0.00081 2.04441 R11 2.62819 0.00022 -0.00046 0.00097 0.00050 2.62869 R12 2.04644 0.00002 -0.00005 0.00013 0.00008 2.04652 R13 2.63519 -0.00001 0.00014 -0.00018 -0.00004 2.63516 R14 2.04715 0.00004 -0.00007 0.00021 0.00014 2.04729 R15 2.61947 0.00013 -0.00042 0.00075 0.00033 2.61980 R16 2.04682 0.00002 -0.00002 0.00010 0.00008 2.04691 R17 2.04536 -0.00008 0.00057 -0.00064 -0.00007 2.04529 R18 2.64105 -0.00067 0.00315 -0.00444 -0.00128 2.63977 R19 2.63422 0.00072 -0.00448 0.00469 0.00023 2.63444 R20 2.62781 0.00015 -0.00107 0.00125 0.00016 2.62798 R21 2.04749 0.00021 -0.00092 0.00166 0.00074 2.04823 R22 2.63172 0.00008 0.00119 -0.00021 0.00096 2.63267 R23 2.04764 -0.00000 0.00013 -0.00007 0.00005 2.04770 R24 2.62820 0.00050 -0.00203 0.00327 0.00123 2.62943 R25 2.04716 0.00001 0.00001 -0.00000 0.00001 2.04717 R26 2.63310 -0.00076 0.00300 -0.00457 -0.00156 2.63155 R27 2.04777 0.00003 0.00012 0.00005 0.00017 2.04794 R28 2.04464 0.00016 -0.00081 0.00178 0.00097 2.04561 R29 1.82458 -0.00015 0.00025 -0.00053 -0.00028 1.82430 A1 1.90054 -0.00112 -0.02724 0.00789 -0.01940 1.88114 A2 1.85759 0.00144 -0.00667 0.01906 0.01217 1.86977 A3 1.91649 -0.00019 0.01924 -0.01655 0.00243 1.91892 A4 1.97965 -0.00044 0.00842 -0.01359 -0.00531 1.97435 A5 1.89627 0.00018 -0.00417 0.00011 -0.00401 1.89226 A6 1.91265 0.00014 0.01133 0.00277 0.01397 1.92662 A7 2.08681 -0.00149 0.00800 -0.01231 -0.00589 2.08092 A8 2.08492 0.00093 -0.00266 0.00897 0.00474 2.08966 A9 2.10908 0.00062 0.00133 0.00300 0.00276 2.11184 A10 2.15065 -0.00107 0.00270 -0.00644 -0.00376 2.14689 A11 2.05530 0.00068 -0.00259 0.00459 0.00198 2.05728 A12 2.07663 0.00039 0.00033 0.00157 0.00187 2.07850 A13 2.10050 -0.00013 -0.00096 -0.00060 -0.00157 2.09893 A14 2.11023 -0.00027 0.00133 -0.00272 -0.00139 2.10884 A15 2.07210 0.00040 -0.00035 0.00328 0.00293 2.07503 A16 2.09641 0.00006 0.00018 0.00062 0.00079 2.09720 A17 2.08953 -0.00005 0.00001 -0.00051 -0.00050 2.08903 A18 2.09724 -0.00001 -0.00019 -0.00011 -0.00030 2.09695 A19 2.09387 -0.00005 0.00059 -0.00048 0.00011 2.09398 A20 2.09451 0.00004 -0.00003 0.00020 0.00017 2.09468 A21 2.09480 0.00001 -0.00055 0.00027 -0.00028 2.09452 A22 2.09457 -0.00018 -0.00015 -0.00088 -0.00103 2.09354 A23 2.09558 0.00009 -0.00027 0.00057 0.00030 2.09588 A24 2.09303 0.00009 0.00042 0.00032 0.00074 2.09377 A25 2.10419 -0.00010 -0.00001 -0.00017 -0.00018 2.10401 A26 2.07481 -0.00000 0.00050 -0.00077 -0.00027 2.07454 A27 2.10415 0.00010 -0.00049 0.00094 0.00045 2.10460 A28 2.10495 -0.00049 -0.00412 -0.00003 -0.00425 2.10070 A29 2.10222 -0.00008 0.00249 -0.00376 -0.00136 2.10086 A30 2.07597 0.00057 0.00162 0.00387 0.00548 2.08145 A31 2.10417 -0.00019 -0.00084 -0.00157 -0.00239 2.10178 A32 2.09953 -0.00047 -0.00015 -0.00447 -0.00463 2.09490 A33 2.07946 0.00066 0.00099 0.00604 0.00702 2.08648 A34 2.09918 -0.00039 -0.00000 -0.00280 -0.00282 2.09636 A35 2.08601 0.00040 0.00081 0.00294 0.00376 2.08977 A36 2.09798 -0.00001 -0.00082 -0.00013 -0.00095 2.09703 A37 2.08371 0.00060 -0.00057 0.00517 0.00459 2.08830 A38 2.09905 -0.00028 -0.00001 -0.00228 -0.00228 2.09677 A39 2.10042 -0.00032 0.00057 -0.00291 -0.00233 2.09809 A40 2.10139 -0.00039 0.00153 -0.00392 -0.00237 2.09903 A41 2.09710 0.00002 -0.00071 0.00031 -0.00041 2.09669 A42 2.08469 0.00037 -0.00082 0.00361 0.00277 2.08747 A43 2.10193 -0.00020 -0.00175 -0.00072 -0.00250 2.09943 A44 2.08934 -0.00027 -0.00454 -0.00071 -0.00536 2.08398 A45 2.09189 0.00047 0.00633 0.00156 0.00778 2.09966 A46 1.88703 -0.00032 0.00650 -0.00868 -0.00218 1.88485 D1 1.51625 0.00034 0.01429 0.00391 0.01807 1.53432 D2 -1.55202 -0.00059 -0.02237 0.00886 -0.01362 -1.56564 D3 -2.62685 0.00003 0.00440 0.00342 0.00783 -2.61902 D4 0.58806 -0.00090 -0.03226 0.00837 -0.02387 0.56420 D5 -0.55801 0.00091 0.02408 0.00879 0.03298 -0.52504 D6 2.65690 -0.00002 -0.01258 0.01374 0.00128 2.65818 D7 -1.47171 -0.00002 -0.19730 -0.00505 -0.20243 -1.67414 D8 1.65966 -0.00004 -0.21771 0.00536 -0.21237 1.44728 D9 2.74670 -0.00079 -0.17552 -0.02585 -0.20145 2.54525 D10 -0.40511 -0.00082 -0.19592 -0.01544 -0.21139 -0.61651 D11 0.61517 -0.00080 -0.19258 -0.02036 -0.21286 0.40232 D12 -2.53664 -0.00082 -0.21298 -0.00995 -0.22280 -2.75944 D13 3.05118 0.00053 -0.02910 0.03470 0.00574 3.05693 D14 -1.14257 -0.00015 -0.06240 0.04921 -0.01330 -1.15587 D15 0.97982 -0.00013 -0.05397 0.04206 -0.01195 0.96787 D16 0.51502 -0.00056 -0.00336 -0.00851 -0.01191 0.50311 D17 -2.66443 -0.00050 0.00836 -0.01725 -0.00893 -2.67337 D18 -2.70094 0.00039 0.03354 -0.01329 0.02028 -2.68066 D19 0.40280 0.00046 0.04526 -0.02203 0.02326 0.42605 D20 3.09772 0.00014 0.00087 0.00344 0.00432 3.10204 D21 -0.01469 0.00012 0.00021 0.00508 0.00530 -0.00938 D22 -0.00557 0.00007 -0.01091 0.01222 0.00131 -0.00426 D23 -3.11798 0.00005 -0.01157 0.01386 0.00229 -3.11569 D24 -3.11722 -0.00008 -0.00481 0.00052 -0.00428 -3.12151 D25 0.03388 -0.00008 -0.00379 -0.00067 -0.00445 0.02943 D26 -0.01184 -0.00005 0.00647 -0.00802 -0.00155 -0.01339 D27 3.13927 -0.00005 0.00749 -0.00921 -0.00171 3.13755 D28 0.01718 -0.00004 0.00763 -0.00773 -0.00010 0.01708 D29 -3.12484 -0.00001 0.00408 -0.00269 0.00139 -3.12345 D30 3.13022 -0.00003 0.00830 -0.00943 -0.00113 3.12909 D31 -0.01180 0.00000 0.00475 -0.00439 0.00036 -0.01144 D32 -0.01143 0.00000 0.00023 -0.00113 -0.00090 -0.01234 D33 3.13027 0.00004 -0.00454 0.00594 0.00140 3.13167 D34 3.13058 -0.00003 0.00380 -0.00619 -0.00240 3.12819 D35 -0.01089 0.00001 -0.00097 0.00087 -0.00010 -0.01099 D36 -0.00592 0.00001 -0.00468 0.00534 0.00066 -0.00526 D37 3.13748 0.00001 -0.00514 0.00495 -0.00019 3.13729 D38 3.13556 -0.00002 0.00009 -0.00173 -0.00164 3.13391 D39 -0.00423 -0.00003 -0.00037 -0.00212 -0.00249 -0.00672 D40 0.01762 0.00001 0.00127 -0.00071 0.00057 0.01818 D41 -3.13365 0.00000 0.00023 0.00049 0.00073 -3.13292 D42 -3.12578 0.00002 0.00173 -0.00032 0.00141 -3.12437 D43 0.00614 0.00001 0.00069 0.00088 0.00157 0.00771 D44 3.13495 -0.00012 -0.02174 0.00404 -0.01770 3.11725 D45 -0.01431 -0.00012 -0.02141 0.00424 -0.01717 -0.03147 D46 0.00343 -0.00009 -0.00164 -0.00617 -0.00782 -0.00440 D47 3.13736 -0.00009 -0.00131 -0.00597 -0.00729 3.13006 D48 -3.13884 0.00010 0.01881 -0.00369 0.01521 -3.12363 D49 -0.00521 0.00040 0.02272 0.01641 0.03911 0.03391 D50 -0.00730 0.00007 -0.00120 0.00652 0.00532 -0.00199 D51 3.12633 0.00036 0.00271 0.02663 0.02922 -3.12763 D52 0.00193 0.00003 0.00354 -0.00026 0.00329 0.00522 D53 3.13765 -0.00000 0.00022 0.00028 0.00050 3.13815 D54 -3.13209 0.00003 0.00323 -0.00041 0.00281 -3.12927 D55 0.00363 0.00001 -0.00009 0.00013 0.00002 0.00365 D56 -0.00342 0.00006 -0.00255 0.00635 0.00379 0.00037 D57 3.13490 0.00001 -0.00513 0.00368 -0.00146 3.13344 D58 -3.13910 0.00009 0.00080 0.00579 0.00658 -3.13252 D59 -0.00078 0.00003 -0.00179 0.00312 0.00133 0.00054 D60 -0.00045 -0.00008 -0.00029 -0.00599 -0.00630 -0.00675 D61 3.14055 -0.00009 -0.00320 -0.00512 -0.00834 3.13222 D62 -3.13877 -0.00003 0.00229 -0.00332 -0.00103 -3.13981 D63 0.00223 -0.00003 -0.00061 -0.00245 -0.00308 -0.00084 D64 0.00588 0.00002 0.00217 -0.00049 0.00170 0.00758 D65 -3.12774 -0.00028 -0.00167 -0.02062 -0.02236 3.13308 D66 -3.13513 0.00002 0.00506 -0.00136 0.00373 -3.13140 D67 0.01443 -0.00027 0.00122 -0.02148 -0.02033 -0.00590 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.706722 0.001800 NO RMS Displacement 0.142496 0.001200 NO Predicted change in Energy=-4.451641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320167 0.019977 -0.179777 2 6 0 0.137404 -0.030949 1.350616 3 6 0 1.340131 0.031614 2.230076 4 6 0 2.518745 0.690802 1.863831 5 6 0 3.590469 0.753780 2.748247 6 6 0 3.504203 0.143749 3.995413 7 6 0 2.335607 -0.520265 4.366899 8 6 0 1.258695 -0.566284 3.495080 9 1 0 0.343932 -1.071939 3.776036 10 1 0 2.267958 -0.999309 5.336028 11 1 0 4.343753 0.186384 4.678822 12 1 0 4.492126 1.280832 2.461794 13 1 0 2.603644 1.182455 0.903890 14 8 0 -0.975730 -0.164871 1.820713 15 6 0 0.529467 -1.408573 -0.671690 16 6 0 1.819987 -1.904867 -0.870671 17 6 0 2.013066 -3.216222 -1.291406 18 6 0 0.917053 -4.044216 -1.523895 19 6 0 -0.370321 -3.551838 -1.333311 20 6 0 -0.564160 -2.241137 -0.904711 21 1 0 -1.565582 -1.855025 -0.763817 22 1 0 -1.228692 -4.186443 -1.520224 23 1 0 1.066800 -5.063480 -1.858926 24 1 0 3.018922 -3.588684 -1.445358 25 1 0 2.678876 -1.265196 -0.703580 26 8 0 -0.841434 0.630445 -0.719275 27 1 0 -0.707607 0.738728 -1.669182 28 1 0 1.207129 0.603883 -0.429397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542108 0.000000 3 C 2.616841 1.491280 0.000000 4 C 3.075725 2.540688 1.399212 0.000000 5 C 4.450468 3.806944 2.419513 1.390953 0.000000 6 C 5.252201 4.284950 2.795030 2.411232 1.391044 7 C 5.002612 3.764238 2.421065 2.786679 2.412033 8 C 3.837852 2.478427 1.401552 2.414325 2.781635 9 H 4.103815 2.647447 2.144815 3.390221 3.863884 10 H 5.937755 4.621741 3.401558 3.869822 3.393960 11 H 6.310541 5.368199 3.878409 3.392532 2.148603 12 H 5.096361 4.681782 3.398428 2.144744 1.082971 13 H 2.782078 2.784645 2.163254 1.081857 2.135237 14 O 2.390706 1.215728 2.359957 3.597970 4.749148 15 C 1.525300 2.478161 3.339395 3.846228 5.073606 16 C 2.536104 3.358090 3.687120 3.834483 4.826963 17 C 3.817671 4.543605 4.837573 5.047382 5.879448 18 C 4.322106 4.997698 5.557309 6.038419 6.958385 19 C 3.816448 4.456221 5.335213 6.047182 7.133394 20 C 2.533812 3.234753 4.314930 5.075963 6.290833 21 H 2.722642 3.270816 4.578861 5.483383 6.762049 22 H 4.678647 5.232215 6.201259 7.020159 8.114799 23 H 5.405418 6.040803 6.538702 7.005628 7.838078 24 H 4.680535 5.364521 5.425284 5.432763 6.063826 25 H 2.736704 3.493159 3.475671 3.231589 4.101509 26 O 1.418819 2.383279 3.717055 4.238736 5.628560 27 H 1.947113 3.228874 4.460656 4.784748 6.163388 28 H 1.090852 2.171582 2.723597 2.643252 3.974946 6 7 8 9 10 6 C 0.000000 7 C 1.394464 0.000000 8 C 2.407651 1.386336 0.000000 9 H 3.393131 2.149474 1.082320 0.000000 10 H 2.152238 1.083176 2.143645 2.478050 0.000000 11 H 1.083380 2.151580 3.389003 4.289169 2.479256 12 H 2.149637 3.394694 3.864530 4.946745 4.290360 13 H 3.383405 3.868272 3.403121 4.293927 4.951426 14 O 4.989425 4.192174 2.820867 2.527363 4.855434 15 C 5.748096 5.425737 4.313142 4.464304 6.267577 16 C 5.541857 5.441978 4.600721 4.946149 6.288388 17 C 6.439204 6.276036 5.522833 5.750036 6.993036 18 C 7.395617 7.009422 6.115786 6.103455 7.625939 19 C 7.554111 7.000348 5.905978 5.724114 7.612884 20 C 6.800770 6.257790 5.048376 4.909282 6.964902 21 H 7.235197 6.582181 5.270255 4.986955 7.255094 22 H 8.460089 7.797648 6.666777 6.342212 8.330221 23 H 8.205452 7.810991 6.994782 6.943178 8.350307 24 H 6.615780 6.607908 6.053200 6.383771 7.297671 25 H 4.974618 5.136391 4.487107 5.055321 6.059406 26 O 6.430374 6.106300 4.858342 4.950861 6.999365 27 H 7.083853 6.876081 5.677939 5.833922 7.806902 28 H 5.006717 5.053873 4.095542 4.608596 6.077475 11 12 13 14 15 11 H 0.000000 12 H 2.476902 0.000000 13 H 4.274371 2.450124 0.000000 14 O 6.048890 5.691967 3.932908 0.000000 15 C 6.761704 5.723137 3.673974 3.166147 0.000000 16 C 6.445122 5.328633 3.646195 4.252901 1.396905 17 C 7.256270 6.360483 4.951410 5.284783 2.419237 18 C 8.253118 7.551358 6.004733 5.460619 2.796979 19 C 8.505442 7.835873 6.021882 4.667541 2.416805 20 C 7.820251 7.021656 5.002700 3.450828 1.394088 21 H 8.289144 7.545461 5.421251 3.143937 2.144069 22 H 9.412860 8.858630 7.027673 5.234396 3.395246 23 H 9.002313 8.405461 7.000481 6.458177 3.880284 24 H 7.315182 6.414698 5.334340 6.192492 3.398357 25 H 5.818002 4.448565 2.929269 4.575906 2.154422 26 O 7.498187 6.244123 3.848109 2.664977 2.457484 27 H 8.131327 6.663037 4.216868 3.614934 2.671375 28 H 6.008878 4.428143 2.015602 3.227825 2.137267 16 17 18 19 20 16 C 0.000000 17 C 1.390665 0.000000 18 C 2.412220 1.393151 0.000000 19 C 2.779208 2.407265 1.391435 0.000000 20 C 2.407985 2.782519 2.414224 1.392554 0.000000 21 H 3.387621 3.864961 3.396139 2.152243 1.082488 22 H 3.862894 3.391560 2.150457 1.083726 2.145850 23 H 3.394227 2.151711 1.083313 2.150965 3.396494 24 H 2.145449 1.083594 2.152099 3.391295 3.866091 25 H 1.083876 2.143675 3.391149 3.863016 3.392668 26 O 3.678844 4.824143 5.058869 4.253291 2.890892 27 H 3.743654 4.815226 5.053433 4.316889 3.079707 28 H 2.619951 3.998224 4.784025 4.536014 3.384897 21 22 23 24 25 21 H 0.000000 22 H 2.474098 0.000000 23 H 4.292189 2.480564 0.000000 24 H 4.948510 4.290122 2.481298 0.000000 25 H 4.285668 4.946683 4.284924 2.462613 0.000000 26 O 2.589196 4.898357 6.112360 5.764599 3.998286 27 H 2.878083 4.954900 6.070432 5.715209 4.051712 28 H 3.721020 5.483644 5.846559 4.678930 2.394718 26 27 28 26 O 0.000000 27 H 0.965380 0.000000 28 H 2.069142 2.285052 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656812 1.198295 0.848256 2 6 0 -0.457402 1.296124 -0.213373 3 6 0 -1.643737 0.398587 -0.108717 4 6 0 -2.122279 -0.093160 1.110700 5 6 0 -3.262429 -0.889103 1.146566 6 6 0 -3.922583 -1.217983 -0.032856 7 6 0 -3.449718 -0.737083 -1.253374 8 6 0 -2.325637 0.073523 -1.289264 9 1 0 -1.954470 0.458987 -2.230044 10 1 0 -3.960068 -0.995342 -2.173219 11 1 0 -4.805097 -1.845671 -0.003063 12 1 0 -3.634456 -1.250833 2.097131 13 1 0 -1.631840 0.159669 2.041270 14 8 0 -0.337251 2.069143 -1.143964 15 6 0 1.648227 0.135133 0.386385 16 6 0 1.547255 -1.176334 0.856707 17 6 0 2.432627 -2.153239 0.414303 18 6 0 3.433088 -1.827896 -0.498988 19 6 0 3.541356 -0.521281 -0.964958 20 6 0 2.650378 0.455739 -0.528157 21 1 0 2.738925 1.474147 -0.884227 22 1 0 4.322081 -0.257665 -1.668830 23 1 0 4.127704 -2.586894 -0.838103 24 1 0 2.346162 -3.166335 0.788919 25 1 0 0.779564 -1.436996 1.576078 26 8 0 1.236947 2.487792 0.965239 27 1 0 1.884035 2.459860 1.681099 28 1 0 0.234143 0.883674 1.803412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8869176 0.3514386 0.3054426 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1006.3179715717 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.53D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003667 -0.003033 -0.004486 Ang= -0.75 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= 14322675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 165. Iteration 1 A*A^-1 deviation from orthogonality is 5.48D-15 for 1055 162. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 165. Iteration 1 A^-1*A deviation from orthogonality is 3.98D-15 for 2001 365. Error on total polarization charges = 0.01768 SCF Done: E(RB3LYP) = -691.369409560 A.U. after 14 cycles NFock= 14 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 -0.000088714 -0.002343504 0.000947771 2 6 -0.000346567 0.002451416 -0.000992865 3 6 0.000195010 -0.000784717 -0.000010491 4 6 0.000312202 -0.000087077 0.000059375 5 6 0.000035979 0.000084887 -0.000045095 6 6 0.000005681 0.000067295 -0.000022482 7 6 -0.000019122 0.000020243 -0.000034366 8 6 0.000048878 -0.000021041 0.000044891 9 1 0.000003978 -0.000004804 -0.000017769 10 1 -0.000031505 0.000040284 -0.000005843 11 1 0.000028583 -0.000006928 -0.000055033 12 1 0.000044826 -0.000024150 0.000008169 13 1 0.000098413 -0.000031621 0.000284336 14 8 -0.000407989 -0.000404768 0.000220094 15 6 0.002555456 0.000679373 -0.000215141 16 6 -0.001007824 0.000173014 -0.000000117 17 6 -0.000205940 -0.000941862 -0.000431491 18 6 0.001168529 0.000368741 -0.000003499 19 6 -0.001132058 0.001116754 0.000182378 20 6 -0.000558651 -0.001264751 -0.000531473 21 1 -0.000112036 -0.000389071 0.000248959 22 1 0.000144534 -0.000107921 0.000087843 23 1 -0.000001264 -0.000093779 0.000087934 24 1 -0.000088519 -0.000043599 -0.000071098 25 1 0.000012876 0.000186493 0.000134783 26 8 -0.000410738 0.001283708 -0.000245286 27 1 0.000056976 -0.000488637 0.000050133 28 1 -0.000300993 0.000566026 0.000325382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002555456 RMS 0.000628907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001324794 RMS 0.000303168 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 7 8 DE= -5.99D-04 DEPred=-4.45D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 3.5676D-01 1.5758D+00 Trust test= 1.35D+00 RLast= 5.25D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 1 0 -1 -1 0 Eigenvalues --- 0.00140 0.00579 0.01144 0.01247 0.01469 Eigenvalues --- 0.01793 0.02094 0.02152 0.02159 0.02171 Eigenvalues --- 0.02175 0.02183 0.02185 0.02190 0.02195 Eigenvalues --- 0.02195 0.02198 0.02204 0.02207 0.02211 Eigenvalues --- 0.02227 0.02255 0.04480 0.06452 0.07205 Eigenvalues --- 0.07947 0.15580 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16035 Eigenvalues --- 0.16050 0.16117 0.19409 0.20926 0.21803 Eigenvalues --- 0.21999 0.22004 0.22047 0.23419 0.23601 Eigenvalues --- 0.24940 0.25026 0.25722 0.28353 0.30325 Eigenvalues --- 0.32727 0.34342 0.34893 0.35575 0.35583 Eigenvalues --- 0.35587 0.35588 0.35596 0.35614 0.35635 Eigenvalues --- 0.35746 0.35870 0.40322 0.41794 0.42188 Eigenvalues --- 0.42468 0.42531 0.45261 0.46223 0.46287 Eigenvalues --- 0.46468 0.46814 0.47032 0.47185 0.47665 Eigenvalues --- 0.48673 0.54332 0.97068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-3.59895160D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76940 0.98700 -0.66471 -0.09169 Iteration 1 RMS(Cart)= 0.07312491 RMS(Int)= 0.00167767 Iteration 2 RMS(Cart)= 0.00286474 RMS(Int)= 0.00018467 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00018466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91416 -0.00058 0.00212 -0.00202 0.00009 2.91425 R2 2.88240 0.00057 0.00289 -0.00062 0.00227 2.88467 R3 2.68118 0.00070 -0.00289 0.00354 0.00065 2.68183 R4 2.06141 -0.00001 -0.00240 0.00225 -0.00015 2.06127 R5 2.81811 0.00066 0.00061 -0.00024 0.00037 2.81848 R6 2.29739 0.00050 -0.00005 0.00028 0.00023 2.29762 R7 2.64413 0.00035 0.00163 -0.00185 -0.00021 2.64392 R8 2.64855 0.00002 0.00039 -0.00043 -0.00004 2.64851 R9 2.62852 -0.00004 0.00038 -0.00040 -0.00002 2.62850 R10 2.04441 -0.00026 -0.00036 0.00030 -0.00006 2.04436 R11 2.62869 -0.00013 -0.00042 0.00035 -0.00007 2.62862 R12 2.04652 0.00002 -0.00005 0.00010 0.00005 2.04656 R13 2.63516 0.00002 0.00011 -0.00007 0.00003 2.63519 R14 2.04729 -0.00001 -0.00008 0.00009 0.00001 2.04730 R15 2.61980 -0.00001 -0.00036 0.00044 0.00008 2.61988 R16 2.04691 -0.00002 -0.00003 0.00001 -0.00002 2.04689 R17 2.04529 -0.00000 0.00039 -0.00047 -0.00007 2.04522 R18 2.63977 -0.00062 0.00266 -0.00331 -0.00064 2.63913 R19 2.63444 0.00132 -0.00292 0.00460 0.00169 2.63614 R20 2.62798 0.00059 -0.00080 0.00131 0.00052 2.62849 R21 2.04823 0.00014 -0.00114 0.00095 -0.00019 2.04804 R22 2.63267 -0.00074 0.00050 -0.00110 -0.00062 2.63206 R23 2.04770 -0.00005 0.00007 -0.00013 -0.00006 2.04764 R24 2.62943 0.00068 -0.00188 0.00250 0.00062 2.63005 R25 2.04717 0.00006 0.00001 0.00008 0.00009 2.04725 R26 2.63155 -0.00085 0.00247 -0.00353 -0.00106 2.63048 R27 2.04794 -0.00007 0.00004 -0.00009 -0.00005 2.04790 R28 2.04561 -0.00000 -0.00096 0.00090 -0.00006 2.04554 R29 1.82430 -0.00009 0.00020 -0.00039 -0.00019 1.82411 A1 1.88114 0.00110 -0.01354 0.01533 0.00174 1.88288 A2 1.86977 -0.00051 -0.00815 0.00929 0.00097 1.87074 A3 1.91892 -0.00032 0.01260 -0.01366 -0.00122 1.91770 A4 1.97435 0.00015 0.00749 -0.00711 0.00019 1.97454 A5 1.89226 -0.00023 -0.00192 0.00177 -0.00008 1.89218 A6 1.92662 -0.00018 0.00413 -0.00560 -0.00158 1.92505 A7 2.08092 0.00020 0.00794 -0.00600 0.00071 2.08163 A8 2.08966 -0.00005 -0.00326 0.00410 -0.00039 2.08927 A9 2.11184 -0.00016 0.00016 0.00069 -0.00038 2.11146 A10 2.14689 0.00060 0.00276 -0.00260 0.00013 2.14703 A11 2.05728 -0.00033 -0.00225 0.00223 -0.00005 2.05723 A12 2.07850 -0.00028 -0.00020 0.00003 -0.00018 2.07831 A13 2.09893 0.00017 -0.00029 0.00053 0.00024 2.09917 A14 2.10884 0.00007 0.00114 -0.00151 -0.00037 2.10847 A15 2.07503 -0.00024 -0.00083 0.00090 0.00007 2.07510 A16 2.09720 -0.00004 -0.00007 0.00001 -0.00006 2.09714 A17 2.08903 0.00006 0.00011 0.00000 0.00011 2.08914 A18 2.09695 -0.00002 -0.00004 -0.00001 -0.00005 2.09690 A19 2.09398 -0.00001 0.00038 -0.00045 -0.00008 2.09391 A20 2.09468 -0.00004 -0.00006 -0.00002 -0.00008 2.09460 A21 2.09452 0.00005 -0.00031 0.00046 0.00015 2.09467 A22 2.09354 0.00008 0.00013 -0.00012 0.00001 2.09355 A23 2.09588 -0.00001 -0.00024 0.00030 0.00007 2.09594 A24 2.09377 -0.00006 0.00011 -0.00018 -0.00008 2.09369 A25 2.10401 0.00008 0.00002 0.00003 0.00006 2.10407 A26 2.07454 -0.00006 0.00042 -0.00057 -0.00015 2.07439 A27 2.10460 -0.00003 -0.00045 0.00054 0.00009 2.10469 A28 2.10070 0.00033 -0.00085 0.00357 0.00263 2.10333 A29 2.10086 0.00000 0.00173 -0.00364 -0.00201 2.09886 A30 2.08145 -0.00033 -0.00086 0.00026 -0.00064 2.08080 A31 2.10178 0.00025 0.00031 0.00015 0.00049 2.10227 A32 2.09490 -0.00030 0.00111 -0.00194 -0.00084 2.09406 A33 2.08648 0.00004 -0.00142 0.00178 0.00034 2.08683 A34 2.09636 -0.00009 0.00078 -0.00116 -0.00038 2.09598 A35 2.08977 0.00014 -0.00037 0.00109 0.00072 2.09049 A36 2.09703 -0.00005 -0.00042 0.00009 -0.00034 2.09669 A37 2.08830 0.00012 -0.00167 0.00221 0.00053 2.08882 A38 2.09677 -0.00005 0.00065 -0.00091 -0.00026 2.09651 A39 2.09809 -0.00007 0.00103 -0.00129 -0.00026 2.09783 A40 2.09903 -0.00001 0.00166 -0.00206 -0.00040 2.09863 A41 2.09669 -0.00015 -0.00044 0.00010 -0.00035 2.09634 A42 2.08747 0.00016 -0.00122 0.00197 0.00074 2.08821 A43 2.09943 0.00006 -0.00023 0.00062 0.00041 2.09984 A44 2.08398 0.00030 -0.00180 0.00188 0.00008 2.08405 A45 2.09966 -0.00036 0.00207 -0.00255 -0.00049 2.09918 A46 1.88485 -0.00048 0.00527 -0.00703 -0.00176 1.88309 D1 1.53432 -0.00068 0.00264 -0.02982 -0.02735 1.50697 D2 -1.56564 -0.00012 -0.02865 0.00287 -0.02593 -1.59157 D3 -2.61902 -0.00017 -0.00124 -0.02434 -0.02558 -2.64461 D4 0.56420 0.00039 -0.03254 0.00835 -0.02415 0.54004 D5 -0.52504 -0.00087 0.00554 -0.03326 -0.02759 -0.55263 D6 2.65818 -0.00031 -0.02575 -0.00057 -0.02616 2.63202 D7 -1.67414 -0.00026 -0.08867 -0.00191 -0.09066 -1.76480 D8 1.44728 -0.00020 -0.10061 0.00887 -0.09179 1.35550 D9 2.54525 -0.00044 -0.07379 -0.01927 -0.09313 2.45213 D10 -0.61651 -0.00038 -0.08574 -0.00849 -0.09425 -0.71076 D11 0.40232 -0.00015 -0.08265 -0.00863 -0.09119 0.31113 D12 -2.75944 -0.00009 -0.09460 0.00216 -0.09231 -2.85175 D13 3.05693 -0.00040 -0.02157 0.02041 -0.00113 3.05580 D14 -1.15587 0.00071 -0.03940 0.04126 0.00177 -1.15410 D15 0.96787 0.00040 -0.03388 0.03447 0.00065 0.96852 D16 0.50311 0.00021 -0.00995 0.02360 0.01360 0.51671 D17 -2.67337 0.00020 -0.00174 0.01224 0.01046 -2.66291 D18 -2.68066 -0.00036 0.02155 -0.00944 0.01216 -2.66850 D19 0.42605 -0.00036 0.02976 -0.02080 0.00901 0.43506 D20 3.10204 -0.00002 0.00018 -0.00132 -0.00114 3.10091 D21 -0.00938 0.00001 -0.00064 0.00163 0.00100 -0.00839 D22 -0.00426 -0.00001 -0.00808 0.01013 0.00205 -0.00222 D23 -3.11569 0.00002 -0.00890 0.01308 0.00418 -3.11151 D24 -3.12151 0.00003 -0.00291 0.00407 0.00116 -3.12035 D25 0.02943 -0.00000 -0.00209 0.00324 0.00116 0.03059 D26 -0.01339 0.00004 0.00503 -0.00689 -0.00185 -0.01524 D27 3.13755 0.00001 0.00585 -0.00771 -0.00186 3.13569 D28 0.01708 -0.00001 0.00538 -0.00620 -0.00082 0.01626 D29 -3.12345 -0.00001 0.00251 -0.00258 -0.00007 -3.12351 D30 3.12909 -0.00003 0.00621 -0.00913 -0.00292 3.12617 D31 -0.01144 -0.00004 0.00334 -0.00551 -0.00217 -0.01360 D32 -0.01234 0.00001 0.00048 -0.00111 -0.00063 -0.01296 D33 3.13167 -0.00000 -0.00353 0.00381 0.00028 3.13195 D34 3.12819 0.00001 0.00337 -0.00475 -0.00138 3.12681 D35 -0.01099 -0.00000 -0.00065 0.00017 -0.00048 -0.01146 D36 -0.00526 0.00001 -0.00354 0.00437 0.00082 -0.00444 D37 3.13729 0.00001 -0.00368 0.00460 0.00092 3.13821 D38 3.13391 0.00003 0.00047 -0.00055 -0.00008 3.13383 D39 -0.00672 0.00003 0.00034 -0.00032 0.00001 -0.00670 D40 0.01818 -0.00003 0.00075 -0.00032 0.00043 0.01861 D41 -3.13292 -0.00001 -0.00008 0.00051 0.00043 -3.13249 D42 -3.12437 -0.00003 0.00088 -0.00055 0.00033 -3.12404 D43 0.00771 -0.00001 0.00005 0.00028 0.00034 0.00805 D44 3.11725 0.00015 -0.01096 0.01039 -0.00057 3.11669 D45 -0.03147 0.00009 -0.01092 0.00874 -0.00218 -0.03365 D46 -0.00440 0.00009 0.00079 -0.00023 0.00056 -0.00384 D47 3.13006 0.00003 0.00083 -0.00188 -0.00105 3.12901 D48 -3.12363 -0.00010 0.00951 -0.00810 0.00148 -3.12216 D49 0.03391 -0.00025 0.00660 -0.00478 0.00183 0.03574 D50 -0.00199 -0.00003 -0.00219 0.00261 0.00041 -0.00158 D51 -3.12763 -0.00018 -0.00510 0.00592 0.00076 -3.12687 D52 0.00522 -0.00009 0.00166 -0.00325 -0.00159 0.00363 D53 3.13815 -0.00005 -0.00002 -0.00111 -0.00114 3.13701 D54 -3.12927 -0.00003 0.00161 -0.00160 0.00002 -3.12926 D55 0.00365 0.00001 -0.00007 0.00054 0.00047 0.00412 D56 0.00037 0.00003 -0.00268 0.00433 0.00164 0.00201 D57 3.13344 0.00011 -0.00317 0.00552 0.00235 3.13578 D58 -3.13252 -0.00001 -0.00099 0.00218 0.00118 -3.13134 D59 0.00054 0.00007 -0.00147 0.00337 0.00189 0.00243 D60 -0.00675 0.00003 0.00128 -0.00195 -0.00067 -0.00743 D61 3.13222 0.00011 -0.00017 0.00107 0.00089 3.13311 D62 -3.13981 -0.00005 0.00176 -0.00314 -0.00138 -3.14119 D63 -0.00084 0.00003 0.00032 -0.00012 0.00019 -0.00065 D64 0.00758 -0.00003 0.00117 -0.00154 -0.00035 0.00723 D65 3.13308 0.00013 0.00416 -0.00485 -0.00070 3.13238 D66 -3.13140 -0.00011 0.00261 -0.00454 -0.00191 -3.13331 D67 -0.00590 0.00005 0.00560 -0.00784 -0.00226 -0.00816 Item Value Threshold Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.362776 0.001800 NO RMS Displacement 0.073648 0.001200 NO Predicted change in Energy=-1.523177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330611 0.037939 -0.199032 2 6 0 0.132804 0.002449 1.329975 3 6 0 1.328425 0.037175 2.220919 4 6 0 2.523315 0.674115 1.868743 5 6 0 3.587373 0.713097 2.763720 6 6 0 3.476538 0.101628 4.008198 7 6 0 2.290856 -0.538946 4.366532 8 6 0 1.221966 -0.561012 3.483903 9 1 0 0.294090 -1.047910 3.754658 10 1 0 2.203571 -1.018407 5.333872 11 1 0 4.309970 0.125728 4.699956 12 1 0 4.502054 1.223173 2.487930 13 1 0 2.626429 1.168786 0.912177 14 8 0 -0.987972 -0.098594 1.790341 15 6 0 0.543753 -1.395892 -0.677468 16 6 0 1.827799 -1.864144 -0.964464 17 6 0 2.023741 -3.179548 -1.371929 18 6 0 0.936127 -4.040019 -1.500936 19 6 0 -0.346269 -3.576350 -1.222601 20 6 0 -0.542024 -2.261843 -0.808602 21 1 0 -1.540053 -1.898232 -0.600200 22 1 0 -1.198323 -4.237597 -1.328252 23 1 0 1.087581 -5.063109 -1.823453 24 1 0 3.024254 -3.530146 -1.595903 25 1 0 2.678832 -1.198679 -0.878002 26 8 0 -0.823766 0.646150 -0.757172 27 1 0 -0.677624 0.744598 -1.706231 28 1 0 1.220551 0.618942 -0.444452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542157 0.000000 3 C 2.617593 1.491474 0.000000 4 C 3.080319 2.540856 1.399101 0.000000 5 C 4.454238 3.807189 2.419576 1.390943 0.000000 6 C 5.253732 4.285238 2.795158 2.411149 1.391007 7 C 5.001973 3.764436 2.421125 2.786486 2.411964 8 C 3.836309 2.478541 1.401531 2.414081 2.781575 9 H 4.100252 2.647330 2.144671 3.389910 3.863782 10 H 5.936066 4.621841 3.401561 3.869624 3.393920 11 H 6.312138 5.368490 3.878541 3.392437 2.148524 12 H 5.101518 4.682026 3.398501 2.144823 1.082995 13 H 2.790051 2.784432 2.162906 1.081827 2.135246 14 O 2.390587 1.215848 2.359984 3.596160 4.747641 15 C 1.526500 2.480738 3.327166 3.832334 5.055020 16 C 2.538775 3.409051 3.743134 3.866983 4.861854 17 C 3.820288 4.582688 4.872302 5.059866 5.890774 18 C 4.323349 5.000093 5.534402 6.008074 6.914369 19 C 3.816929 4.421873 5.264978 5.988103 7.054336 20 C 2.534180 3.186837 4.238167 5.018400 6.218012 21 H 2.721963 3.183806 4.464603 5.405887 6.665246 22 H 4.678994 5.178423 6.103666 6.942354 8.009775 23 H 5.406703 6.042813 6.513666 6.972043 7.788175 24 H 4.683823 5.422221 5.492699 5.470880 6.109708 25 H 2.739410 3.577727 3.599201 3.328086 4.212182 26 O 1.419164 2.384441 3.724486 4.254311 5.644405 27 H 1.946164 3.228951 4.466227 4.799106 6.178322 28 H 1.090775 2.170679 2.730254 2.655392 3.987866 6 7 8 9 10 6 C 0.000000 7 C 1.394482 0.000000 8 C 2.407710 1.386379 0.000000 9 H 3.393183 2.149537 1.082282 0.000000 10 H 2.152286 1.083166 2.143629 2.478085 0.000000 11 H 1.083383 2.151693 3.389124 4.289325 2.479478 12 H 2.149595 3.394643 3.864485 4.946653 4.290348 13 H 3.383320 3.868013 3.402717 4.293395 4.951162 14 O 4.989071 4.193017 2.822377 2.530500 4.856812 15 C 5.727063 5.406354 4.298139 4.452770 6.247696 16 C 5.595530 5.512720 4.674735 5.028778 6.365965 17 C 6.467031 6.322504 5.574825 5.815278 7.047740 18 C 7.345575 6.965629 6.085541 6.081627 7.579654 19 C 7.450009 6.886121 5.805412 5.619268 7.485459 20 C 6.703462 6.146186 4.942681 4.795421 6.842107 21 H 7.099504 6.418096 5.108504 4.801242 7.071212 22 H 8.316303 7.634458 6.521649 6.183637 8.143707 23 H 8.147992 7.760917 6.960960 6.918581 8.296526 24 H 6.693302 6.710870 6.153733 6.499522 7.416477 25 H 5.118797 5.300086 4.642767 5.212606 6.232636 26 O 6.441883 6.112092 4.860964 4.947328 7.002595 27 H 7.094023 6.880248 5.678957 5.829119 7.808491 28 H 5.018284 5.062788 4.101739 4.611860 6.085743 11 12 13 14 15 11 H 0.000000 12 H 2.476759 0.000000 13 H 4.274289 2.450291 0.000000 14 O 6.048502 5.689823 3.929544 0.000000 15 C 6.739169 5.705032 3.666344 3.181076 0.000000 16 C 6.496646 5.348101 3.654894 4.316791 1.396567 17 C 7.281447 6.358026 4.948573 5.344403 2.419518 18 C 8.196787 7.505203 5.984303 5.483565 2.797046 19 C 8.394202 7.765932 5.992539 4.645900 2.417376 20 C 7.719233 6.960976 4.976886 3.410722 1.394985 21 H 8.149285 7.469055 5.390126 3.042726 2.144893 22 H 9.258465 8.767984 6.991225 5.186638 3.396121 23 H 8.936592 8.352484 6.977696 6.481808 3.880401 24 H 7.392991 6.438605 5.341226 6.272174 3.398743 25 H 5.960560 4.529791 2.968565 4.666443 2.153524 26 O 7.510414 6.263226 3.868297 2.659215 2.458942 27 H 8.142378 6.681997 4.237070 3.610167 2.670545 28 H 6.021021 4.442096 2.029597 3.222845 2.138202 16 17 18 19 20 16 C 0.000000 17 C 1.390938 0.000000 18 C 2.411911 1.392824 0.000000 19 C 2.779363 2.407634 1.391761 0.000000 20 C 2.408012 2.782565 2.413745 1.391992 0.000000 21 H 3.387666 3.864966 3.395591 2.151414 1.082454 22 H 3.863035 3.391618 2.150519 1.083700 2.145779 23 H 3.393989 2.151295 1.083360 2.151140 3.395972 24 H 2.146109 1.083564 2.151573 3.391448 3.866106 25 H 1.083778 2.144049 3.390911 3.863069 3.392499 26 O 3.657232 4.808553 5.060690 4.274825 2.922063 27 H 3.692275 4.775777 5.053602 4.360537 3.140512 28 H 2.608616 3.991723 4.785705 4.545428 3.396793 21 22 23 24 25 21 H 0.000000 22 H 2.473756 0.000000 23 H 4.291533 2.480333 0.000000 24 H 4.948482 4.289788 2.480414 0.000000 25 H 4.285504 4.946724 4.284830 2.463826 0.000000 26 O 2.647941 4.931269 6.114396 5.740399 3.960579 27 H 2.991929 5.023571 6.071173 5.655927 3.965865 28 H 3.739166 5.497093 5.848506 4.668417 2.370294 26 27 28 26 O 0.000000 27 H 0.965279 0.000000 28 H 2.068276 2.282750 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658281 1.204288 0.863869 2 6 0 -0.465612 1.314339 -0.186370 3 6 0 -1.638488 0.397246 -0.098072 4 6 0 -2.110781 -0.121977 1.112230 5 6 0 -3.239562 -0.934449 1.133797 6 6 0 -3.894973 -1.251696 -0.051401 7 6 0 -3.429292 -0.741990 -1.262979 8 6 0 -2.316587 0.084742 -1.284163 9 1 0 -1.951352 0.492843 -2.217645 10 1 0 -3.936335 -0.990340 -2.187359 11 1 0 -4.768686 -1.892007 -0.032830 12 1 0 -3.606915 -1.317615 2.077786 13 1 0 -1.625497 0.123559 2.047409 14 8 0 -0.362940 2.113079 -1.097281 15 6 0 1.643111 0.140049 0.386685 16 6 0 1.613257 -1.147166 0.927596 17 6 0 2.491600 -2.124247 0.470939 18 6 0 3.412756 -1.822787 -0.529336 19 6 0 3.451063 -0.539627 -1.066952 20 6 0 2.567887 0.436653 -0.614714 21 1 0 2.602908 1.437132 -1.026445 22 1 0 4.170215 -0.295275 -1.839945 23 1 0 4.100715 -2.581928 -0.881595 24 1 0 2.461809 -3.118221 0.901333 25 1 0 0.907723 -1.387801 1.714292 26 8 0 1.244269 2.490914 0.987316 27 1 0 1.896627 2.452756 1.697764 28 1 0 0.242208 0.884681 1.820177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8712456 0.3540530 0.3080714 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1006.3870739910 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.59D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.001832 -0.003142 -0.002678 Ang= -0.52 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= 14126700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 179. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 2127 879. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 179. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1893 1869. Error on total polarization charges = 0.01773 SCF Done: E(RB3LYP) = -691.369565251 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512500 -0.002735500 0.001264649 2 6 -0.000611410 0.002284412 -0.001467851 3 6 0.000165624 -0.000601021 0.000064292 4 6 0.000252270 -0.000065719 -0.000112338 5 6 0.000025105 0.000083720 -0.000038253 6 6 -0.000019432 0.000053462 0.000020682 7 6 0.000031434 0.000018330 -0.000052979 8 6 0.000035399 -0.000079867 -0.000068831 9 1 -0.000007476 -0.000052553 0.000014924 10 1 -0.000028704 0.000041870 0.000005151 11 1 0.000021063 -0.000022979 -0.000044635 12 1 0.000027724 -0.000028219 -0.000002258 13 1 0.000081038 -0.000118022 0.000152964 14 8 -0.000315462 -0.000363572 0.000382778 15 6 0.002065990 0.000927674 0.000097977 16 6 -0.001028762 0.000496069 0.000125840 17 6 -0.000298650 -0.001031400 -0.000415367 18 6 0.001211064 0.000338974 -0.000130427 19 6 -0.001138378 0.001049624 0.000243331 20 6 -0.000370920 -0.000934752 -0.000709627 21 1 -0.000137566 -0.000308029 0.000385456 22 1 0.000118393 -0.000065959 0.000056391 23 1 -0.000012597 -0.000062057 0.000063867 24 1 -0.000058586 0.000000066 -0.000010964 25 1 0.000098891 0.000237076 0.000196172 26 8 -0.000623754 0.000946746 -0.000310051 27 1 -0.000042174 -0.000518722 -0.000054352 28 1 0.000047378 0.000510348 0.000343458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002735500 RMS 0.000634499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238980 RMS 0.000301223 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 8 9 DE= -1.56D-04 DEPred=-1.52D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 6.0000D-01 7.0868D-01 Trust test= 1.02D+00 RLast= 2.36D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 1 0 -1 -1 0 Eigenvalues --- 0.00106 0.00576 0.01087 0.01246 0.01512 Eigenvalues --- 0.01802 0.02094 0.02154 0.02163 0.02172 Eigenvalues --- 0.02175 0.02184 0.02185 0.02190 0.02194 Eigenvalues --- 0.02195 0.02199 0.02205 0.02209 0.02211 Eigenvalues --- 0.02227 0.02269 0.04387 0.06421 0.07154 Eigenvalues --- 0.07976 0.15544 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16021 Eigenvalues --- 0.16050 0.16085 0.19529 0.21276 0.21841 Eigenvalues --- 0.21998 0.22000 0.22076 0.23419 0.23581 Eigenvalues --- 0.24888 0.25028 0.26285 0.28682 0.31568 Eigenvalues --- 0.32701 0.34390 0.35087 0.35576 0.35584 Eigenvalues --- 0.35587 0.35589 0.35613 0.35634 0.35645 Eigenvalues --- 0.35748 0.35867 0.40327 0.41734 0.42187 Eigenvalues --- 0.42482 0.42611 0.45624 0.45879 0.46267 Eigenvalues --- 0.46436 0.46834 0.47028 0.47122 0.47672 Eigenvalues --- 0.49827 0.54344 0.97023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-3.65136181D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.89565 -2.00000 0.08530 -0.06497 0.08402 Iteration 1 RMS(Cart)= 0.14622300 RMS(Int)= 0.00620592 Iteration 2 RMS(Cart)= 0.01146647 RMS(Int)= 0.00003898 Iteration 3 RMS(Cart)= 0.00007268 RMS(Int)= 0.00002179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91425 -0.00111 0.00095 -0.00719 -0.00624 2.90802 R2 2.88467 -0.00051 0.00658 -0.00675 -0.00017 2.88449 R3 2.68183 0.00087 0.00150 0.00337 0.00487 2.68670 R4 2.06127 0.00023 0.00029 0.00162 0.00191 2.06318 R5 2.81848 0.00040 0.00108 0.00044 0.00152 2.81999 R6 2.29762 0.00047 0.00045 0.00052 0.00097 2.29859 R7 2.64392 0.00027 -0.00031 0.00032 0.00001 2.64393 R8 2.64851 -0.00003 -0.00005 -0.00030 -0.00035 2.64816 R9 2.62850 -0.00004 -0.00010 -0.00011 -0.00022 2.62829 R10 2.04436 -0.00018 -0.00006 -0.00033 -0.00040 2.04396 R11 2.62862 -0.00006 -0.00012 0.00011 -0.00002 2.62860 R12 2.04656 0.00001 0.00008 -0.00001 0.00008 2.04664 R13 2.63519 0.00001 0.00006 -0.00008 -0.00002 2.63517 R14 2.04730 -0.00001 0.00000 -0.00003 -0.00002 2.04727 R15 2.61988 0.00001 0.00016 0.00014 0.00030 2.62018 R16 2.04689 -0.00001 -0.00004 0.00001 -0.00003 2.04685 R17 2.04522 0.00004 -0.00018 0.00027 0.00008 2.04530 R18 2.63913 -0.00080 -0.00098 -0.00250 -0.00347 2.63566 R19 2.63614 0.00092 0.00380 0.00120 0.00500 2.64114 R20 2.62849 0.00064 0.00100 0.00190 0.00290 2.63139 R21 2.04804 0.00024 -0.00087 0.00056 -0.00030 2.04774 R22 2.63206 -0.00067 -0.00150 -0.00152 -0.00303 2.62903 R23 2.04764 -0.00005 -0.00012 -0.00015 -0.00027 2.04737 R24 2.63005 0.00077 0.00088 0.00229 0.00316 2.63320 R25 2.04725 0.00004 0.00018 0.00005 0.00023 2.04748 R26 2.63048 -0.00082 -0.00197 -0.00225 -0.00422 2.62627 R27 2.04790 -0.00006 -0.00012 -0.00015 -0.00027 2.04763 R28 2.04554 0.00010 -0.00044 0.00090 0.00047 2.04601 R29 1.82411 -0.00000 -0.00040 0.00018 -0.00022 1.82389 A1 1.88288 0.00124 0.00814 0.00946 0.01762 1.90050 A2 1.87074 -0.00034 -0.00012 0.00035 0.00030 1.87103 A3 1.91770 -0.00047 -0.00391 -0.00462 -0.00846 1.90923 A4 1.97454 -0.00030 0.00109 -0.00759 -0.00654 1.96800 A5 1.89218 -0.00025 0.00056 -0.00074 -0.00018 1.89200 A6 1.92505 0.00013 -0.00583 0.00319 -0.00262 1.92243 A7 2.08163 -0.00076 0.00305 -0.00765 -0.00454 2.07709 A8 2.08927 0.00065 -0.00155 0.00623 0.00474 2.09401 A9 2.11146 0.00009 -0.00126 0.00098 -0.00021 2.11126 A10 2.14703 0.00018 0.00053 -0.00091 -0.00038 2.14664 A11 2.05723 -0.00006 -0.00016 0.00080 0.00064 2.05787 A12 2.07831 -0.00011 -0.00055 0.00039 -0.00016 2.07815 A13 2.09917 0.00008 0.00070 -0.00011 0.00059 2.09976 A14 2.10847 0.00004 -0.00078 0.00010 -0.00069 2.10778 A15 2.07510 -0.00013 -0.00002 0.00009 0.00007 2.07517 A16 2.09714 -0.00005 -0.00022 -0.00015 -0.00038 2.09677 A17 2.08914 0.00004 0.00024 0.00008 0.00032 2.08946 A18 2.09690 0.00000 -0.00002 0.00008 0.00006 2.09696 A19 2.09391 0.00001 -0.00019 0.00009 -0.00010 2.09380 A20 2.09460 -0.00003 -0.00018 -0.00004 -0.00022 2.09438 A21 2.09467 0.00002 0.00036 -0.00004 0.00033 2.09500 A22 2.09355 0.00008 0.00013 0.00023 0.00036 2.09391 A23 2.09594 -0.00002 0.00014 -0.00009 0.00005 2.09600 A24 2.09369 -0.00006 -0.00027 -0.00015 -0.00042 2.09328 A25 2.10407 -0.00001 0.00012 -0.00040 -0.00028 2.10378 A26 2.07439 0.00003 -0.00028 0.00058 0.00030 2.07469 A27 2.10469 -0.00002 0.00016 -0.00017 -0.00001 2.10468 A28 2.10333 0.00006 0.00719 0.00087 0.00798 2.11131 A29 2.09886 -0.00003 -0.00427 -0.00199 -0.00633 2.09252 A30 2.08080 -0.00003 -0.00295 0.00153 -0.00146 2.07935 A31 2.10227 0.00009 0.00173 -0.00070 0.00105 2.10331 A32 2.09406 -0.00022 -0.00089 -0.00132 -0.00222 2.09184 A33 2.08683 0.00013 -0.00086 0.00201 0.00114 2.08797 A34 2.09598 -0.00009 -0.00022 -0.00068 -0.00090 2.09508 A35 2.09049 0.00007 0.00083 0.00042 0.00125 2.09174 A36 2.09669 0.00002 -0.00060 0.00027 -0.00034 2.09635 A37 2.08882 0.00010 0.00023 0.00106 0.00129 2.09012 A38 2.09651 -0.00002 -0.00008 -0.00013 -0.00021 2.09630 A39 2.09783 -0.00007 -0.00014 -0.00092 -0.00106 2.09677 A40 2.09863 -0.00006 -0.00050 -0.00081 -0.00132 2.09732 A41 2.09634 -0.00008 -0.00064 -0.00040 -0.00105 2.09529 A42 2.08821 0.00014 0.00115 0.00121 0.00236 2.09057 A43 2.09984 -0.00001 0.00172 -0.00040 0.00134 2.10118 A44 2.08405 0.00025 0.00113 0.00041 0.00154 2.08559 A45 2.09918 -0.00024 -0.00286 0.00008 -0.00279 2.09638 A46 1.88309 -0.00032 -0.00310 -0.00119 -0.00429 1.87880 D1 1.50697 -0.00056 -0.05913 -0.01854 -0.07770 1.42927 D2 -1.59157 -0.00003 -0.07063 -0.00696 -0.07760 -1.66917 D3 -2.64461 -0.00041 -0.05324 -0.02203 -0.07524 -2.71985 D4 0.54004 0.00012 -0.06474 -0.01044 -0.07515 0.46490 D5 -0.55263 -0.00073 -0.06235 -0.02058 -0.08294 -0.63557 D6 2.63202 -0.00020 -0.07385 -0.00900 -0.08285 2.54917 D7 -1.76480 -0.00014 -0.13758 -0.04752 -0.18511 -1.94992 D8 1.35550 0.00003 -0.13768 -0.02499 -0.16269 1.19281 D9 2.45213 -0.00036 -0.14357 -0.04966 -0.19319 2.25894 D10 -0.71076 -0.00019 -0.14366 -0.02714 -0.17077 -0.88153 D11 0.31113 -0.00014 -0.13725 -0.04813 -0.18539 0.12574 D12 -2.85175 0.00003 -0.13734 -0.02561 -0.16297 -3.01473 D13 3.05580 -0.00033 -0.00122 0.02416 0.02292 3.07871 D14 -1.15410 0.00081 0.00941 0.03163 0.04103 -1.11306 D15 0.96852 0.00037 0.00665 0.02772 0.03440 1.00293 D16 0.51671 0.00009 0.01184 0.00292 0.01476 0.53147 D17 -2.66291 0.00018 0.00606 0.01166 0.01771 -2.64519 D18 -2.66850 -0.00043 0.02347 -0.00869 0.01478 -2.65372 D19 0.43506 -0.00034 0.01769 0.00005 0.01774 0.45280 D20 3.10091 0.00003 -0.00181 0.00429 0.00248 3.10339 D21 -0.00839 0.00001 0.00197 0.00143 0.00340 -0.00499 D22 -0.00222 -0.00006 0.00403 -0.00455 -0.00052 -0.00274 D23 -3.11151 -0.00008 0.00781 -0.00741 0.00040 -3.11112 D24 -3.12035 -0.00001 0.00208 -0.00318 -0.00110 -3.12145 D25 0.03059 -0.00003 0.00215 -0.00366 -0.00151 0.02908 D26 -0.01524 0.00008 -0.00344 0.00517 0.00173 -0.01352 D27 3.13569 0.00006 -0.00338 0.00470 0.00132 3.13701 D28 0.01626 0.00001 -0.00187 0.00113 -0.00074 0.01552 D29 -3.12351 -0.00001 -0.00050 -0.00074 -0.00124 -3.12475 D30 3.12617 0.00003 -0.00559 0.00394 -0.00166 3.12452 D31 -0.01360 0.00001 -0.00422 0.00206 -0.00215 -0.01576 D32 -0.01296 0.00003 -0.00093 0.00176 0.00083 -0.01214 D33 3.13195 -0.00002 0.00055 -0.00112 -0.00057 3.13138 D34 3.12681 0.00005 -0.00232 0.00364 0.00132 3.12813 D35 -0.01146 0.00001 -0.00084 0.00076 -0.00007 -0.01154 D36 -0.00444 -0.00001 0.00154 -0.00116 0.00037 -0.00407 D37 3.13821 -0.00001 0.00181 -0.00129 0.00052 3.13873 D38 3.13383 0.00003 0.00005 0.00171 0.00177 3.13560 D39 -0.00670 0.00003 0.00033 0.00159 0.00192 -0.00479 D40 0.01861 -0.00005 0.00068 -0.00233 -0.00165 0.01696 D41 -3.13249 -0.00002 0.00061 -0.00185 -0.00124 -3.13372 D42 -3.12404 -0.00004 0.00040 -0.00221 -0.00180 -3.12584 D43 0.00805 -0.00002 0.00034 -0.00172 -0.00139 0.00666 D44 3.11669 0.00024 0.00202 0.02070 0.02279 3.13948 D45 -0.03365 0.00020 -0.00120 0.02052 0.01938 -0.01427 D46 -0.00384 0.00007 0.00215 -0.00155 0.00060 -0.00324 D47 3.12901 0.00004 -0.00107 -0.00173 -0.00281 3.12620 D48 -3.12216 -0.00021 0.00012 -0.02042 -0.02025 3.14078 D49 0.03574 -0.00036 -0.00208 -0.02668 -0.02870 0.00703 D50 -0.00158 -0.00004 0.00008 0.00180 0.00188 0.00030 D51 -3.12687 -0.00019 -0.00212 -0.00445 -0.00658 -3.13345 D52 0.00363 -0.00006 -0.00361 0.00094 -0.00265 0.00098 D53 3.13701 -0.00003 -0.00230 0.00124 -0.00106 3.13595 D54 -3.12926 -0.00002 -0.00040 0.00114 0.00077 -3.12849 D55 0.00412 0.00001 0.00090 0.00144 0.00236 0.00649 D56 0.00201 0.00000 0.00279 -0.00058 0.00221 0.00422 D57 3.13578 0.00008 0.00496 0.00174 0.00669 -3.14071 D58 -3.13134 -0.00003 0.00147 -0.00088 0.00061 -3.13073 D59 0.00243 0.00005 0.00364 0.00144 0.00509 0.00752 D60 -0.00743 0.00004 -0.00056 0.00084 0.00027 -0.00716 D61 3.13311 0.00011 0.00294 0.00300 0.00593 3.13904 D62 -3.14119 -0.00004 -0.00273 -0.00148 -0.00422 3.13778 D63 -0.00065 0.00003 0.00077 0.00068 0.00145 0.00080 D64 0.00723 -0.00002 -0.00087 -0.00147 -0.00233 0.00490 D65 3.13238 0.00014 0.00134 0.00484 0.00622 3.13860 D66 -3.13331 -0.00009 -0.00435 -0.00362 -0.00798 -3.14129 D67 -0.00816 0.00008 -0.00214 0.00270 0.00057 -0.00759 Item Value Threshold Converged? Maximum Force 0.001239 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.661479 0.001800 NO RMS Displacement 0.149367 0.001200 NO Predicted change in Energy=-2.203840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343231 0.066694 -0.220630 2 6 0 0.114571 0.083438 1.301051 3 6 0 1.297117 0.057016 2.210873 4 6 0 2.533673 0.615489 1.869493 5 6 0 3.586072 0.599407 2.778670 6 6 0 3.420705 0.010572 4.027991 7 6 0 2.193131 -0.552138 4.375792 8 6 0 1.137095 -0.519911 3.477884 9 1 0 0.177887 -0.947167 3.740183 10 1 0 2.062905 -1.013534 5.347062 11 1 0 4.244851 -0.009107 4.730904 12 1 0 4.534398 1.048373 2.510203 13 1 0 2.679218 1.092770 0.909849 14 8 0 -1.017552 0.072277 1.745691 15 6 0 0.578566 -1.373213 -0.669192 16 6 0 1.826942 -1.784716 -1.135556 17 6 0 2.031695 -3.101332 -1.540002 18 6 0 0.986913 -4.018162 -1.482094 19 6 0 -0.264599 -3.612365 -1.023077 20 6 0 -0.467152 -2.298983 -0.616336 21 1 0 -1.440666 -1.983913 -0.262443 22 1 0 -1.082344 -4.321854 -0.978212 23 1 0 1.145193 -5.043103 -1.795737 24 1 0 3.004406 -3.408091 -1.905428 25 1 0 2.641987 -1.073095 -1.194920 26 8 0 -0.803844 0.650415 -0.824641 27 1 0 -0.643001 0.695500 -1.775237 28 1 0 1.233209 0.652085 -0.459914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538856 0.000000 3 C 2.611934 1.492277 0.000000 4 C 3.076983 2.541311 1.399108 0.000000 5 C 4.449225 3.808005 2.419896 1.390829 0.000000 6 C 5.246406 4.286261 2.795300 2.410781 1.390998 7 C 4.993213 3.765422 2.420906 2.785831 2.411874 8 C 3.827966 2.479554 1.401345 2.413811 2.781953 9 H 4.091856 2.648682 2.144725 3.389853 3.864210 10 H 5.926496 4.622722 3.401204 3.868957 3.393856 11 H 6.304449 5.369513 3.878668 3.392038 2.148370 12 H 5.097747 4.682736 3.398879 2.144947 1.083036 13 H 2.790636 2.783739 2.162326 1.081618 2.135014 14 O 2.391271 1.216360 2.360999 3.594663 4.747448 15 C 1.526408 2.493788 3.294942 3.771246 4.982377 16 C 2.542873 3.515574 3.856329 3.910341 4.909149 17 C 3.824662 4.678644 4.958209 5.068668 5.895972 18 C 4.323385 5.032891 5.508294 5.924215 6.799388 19 C 3.814295 4.382271 5.134369 5.837126 6.857111 20 C 2.531744 3.112990 4.081236 4.866050 6.029541 21 H 2.718276 3.022782 4.216413 5.205517 6.417944 22 H 4.676061 5.102376 5.916638 6.749990 7.754166 23 H 5.406859 6.077310 6.487466 6.883418 7.662964 24 H 4.689832 5.551884 5.644974 5.537220 6.191862 25 H 2.744566 3.735675 3.832134 3.500525 4.413387 26 O 1.421739 2.384012 3.739051 4.289359 5.679597 27 H 1.945471 3.226776 4.478928 4.835465 6.215495 28 H 1.091788 2.162339 2.737023 2.668086 4.003395 6 7 8 9 10 6 C 0.000000 7 C 1.394470 0.000000 8 C 2.408092 1.386539 0.000000 9 H 3.393518 2.149711 1.082325 0.000000 10 H 2.152293 1.083149 2.143505 2.477853 0.000000 11 H 1.083370 2.151870 3.389562 4.289718 2.479802 12 H 2.149657 3.394641 3.864918 4.947142 4.290398 13 H 3.382864 3.867139 3.402012 4.292876 4.950275 14 O 4.991075 4.197119 2.827310 2.538964 4.861900 15 C 5.661815 5.360303 4.270634 4.447993 6.207088 16 C 5.694327 5.659355 4.833161 5.214757 6.532590 17 C 6.528082 6.443685 5.713425 5.996448 7.196633 18 C 7.246729 6.912533 6.071383 6.112095 7.538098 19 C 7.226371 6.674819 5.637967 5.476104 7.262910 20 C 6.482226 5.920297 4.743558 4.606815 6.604217 21 H 6.783710 6.063636 4.772651 4.440221 6.684548 22 H 8.006838 7.321534 6.263982 5.936324 7.800427 23 H 8.039490 7.704201 6.947691 6.954048 8.252224 24 H 6.860468 6.947543 6.388151 6.776302 7.695384 25 H 5.390690 5.612994 4.940224 5.517507 6.567832 26 O 6.465621 6.121478 4.862986 4.934944 7.005490 27 H 7.117605 6.887337 5.678138 5.813095 7.808321 28 H 5.033684 5.075003 4.109631 4.616506 6.097840 11 12 13 14 15 11 H 0.000000 12 H 2.476614 0.000000 13 H 4.273851 2.450469 0.000000 14 O 6.050703 5.688707 3.925066 0.000000 15 C 6.668094 5.623276 3.603773 3.235536 0.000000 16 C 6.588963 5.352408 3.631801 4.454340 1.394730 17 C 7.333770 6.315674 4.900158 5.492311 2.419977 18 C 8.080101 7.361580 5.891257 5.582846 2.797018 19 C 8.150271 7.565509 5.877121 4.670075 2.418669 20 C 7.485953 6.782001 4.871640 3.391901 1.397630 21 H 7.820389 7.251463 5.273868 2.905089 2.148417 22 H 8.920360 8.517991 6.858008 5.170323 3.398323 23 H 8.806023 8.193528 6.879125 6.586827 3.880497 24 H 7.558618 6.457456 5.318766 6.451339 3.399074 25 H 6.230300 4.670094 3.020333 4.832318 2.150388 26 O 7.535806 6.306852 3.916102 2.643202 2.455665 27 H 8.168075 6.730155 4.290064 3.595223 2.644832 28 H 6.037529 4.458306 2.039950 3.204184 2.138735 16 17 18 19 20 16 C 0.000000 17 C 1.392473 0.000000 18 C 2.411228 1.391223 0.000000 19 C 2.779838 2.408596 1.393431 0.000000 20 C 2.407680 2.782294 2.412346 1.389761 0.000000 21 H 3.388107 3.864981 3.393944 2.147918 1.082701 22 H 3.863389 3.391537 2.151267 1.083557 2.145093 23 H 3.393775 2.149828 1.083480 2.152099 3.394236 24 H 2.148132 1.083421 2.149808 3.392148 3.865694 25 H 1.083617 2.145992 3.390451 3.863375 3.391800 26 O 3.598272 4.756851 5.043279 4.301331 2.975853 27 H 3.558269 4.650298 4.996114 4.389377 3.215727 28 H 2.597500 3.986516 4.787141 4.554790 3.409472 21 22 23 24 25 21 H 0.000000 22 H 2.471172 0.000000 23 H 4.289091 2.480014 0.000000 24 H 4.948368 4.289081 2.478299 0.000000 25 H 4.285693 4.946923 4.285129 2.467463 0.000000 26 O 2.767903 4.982429 6.095729 5.669421 3.870575 27 H 3.178690 5.099227 6.010792 5.491810 3.775691 28 H 3.759932 5.510943 5.850413 4.659579 2.345450 26 27 28 26 O 0.000000 27 H 0.965162 0.000000 28 H 2.069448 2.291751 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659289 1.210933 0.882130 2 6 0 -0.499120 1.363721 -0.119279 3 6 0 -1.635576 0.398162 -0.064017 4 6 0 -2.056066 -0.216627 1.120351 5 6 0 -3.151409 -1.073720 1.115693 6 6 0 -3.825070 -1.339583 -0.071898 7 6 0 -3.410906 -0.734620 -1.258083 8 6 0 -2.331046 0.135066 -1.251817 9 1 0 -2.005656 0.615719 -2.165339 10 1 0 -3.932345 -0.942249 -2.184475 11 1 0 -4.672155 -2.014957 -0.074642 12 1 0 -3.478283 -1.532225 2.040838 13 1 0 -1.556900 -0.011435 2.057702 14 8 0 -0.457689 2.233617 -0.968452 15 6 0 1.621301 0.144154 0.365955 16 6 0 1.756867 -1.078528 1.023178 17 6 0 2.635538 -2.045925 0.542492 18 6 0 3.387836 -1.796901 -0.600983 19 6 0 3.262007 -0.575120 -1.259064 20 6 0 2.382243 0.388489 -0.780621 21 1 0 2.287199 1.338588 -1.291032 22 1 0 3.847361 -0.375171 -2.148714 23 1 0 4.071266 -2.549143 -0.976460 24 1 0 2.736253 -2.989959 1.064468 25 1 0 1.183172 -1.274688 1.921300 26 8 0 1.272284 2.486954 1.013853 27 1 0 1.963362 2.411849 1.683411 28 1 0 0.264634 0.882088 1.845515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8435548 0.3596856 0.3125688 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1006.7594382478 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.58D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999890 -0.007894 -0.010066 -0.007441 Ang= -1.70 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= 14414592. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2186. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 2006 362. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2186. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1658 581. Error on total polarization charges = 0.01767 SCF Done: E(RB3LYP) = -691.369860765 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757920 -0.001679336 0.000690330 2 6 -0.000812440 0.001421480 -0.000928987 3 6 0.000151658 -0.000574015 0.000022668 4 6 0.000098778 -0.000046014 -0.000191674 5 6 0.000003512 -0.000013537 -0.000007772 6 6 -0.000050337 -0.000060800 0.000054437 7 6 0.000109671 0.000014351 -0.000011278 8 6 -0.000053140 0.000122326 -0.000108688 9 1 0.000009536 -0.000038111 0.000056025 10 1 0.000006827 -0.000004333 0.000008696 11 1 -0.000018067 0.000008354 0.000018346 12 1 -0.000021886 0.000008991 0.000000888 13 1 0.000165296 -0.000139411 -0.000033473 14 8 0.000385084 -0.000480996 0.000162031 15 6 -0.000396255 0.000328160 0.000313641 16 6 -0.000325119 0.000618870 -0.000062360 17 6 -0.000277399 -0.000301783 -0.000047643 18 6 0.000323074 -0.000059838 -0.000102508 19 6 -0.000074115 0.000001158 0.000166676 20 6 0.000159134 0.000081105 -0.000110732 21 1 -0.000221500 -0.000075043 0.000278836 22 1 -0.000019388 0.000024971 -0.000061981 23 1 -0.000066020 0.000038579 -0.000064961 24 1 0.000060023 0.000114847 0.000058219 25 1 0.000351381 0.000252515 0.000281487 26 8 0.000028253 0.000536016 -0.000211936 27 1 -0.000198055 -0.000393202 -0.000254490 28 1 -0.000076428 0.000294696 0.000086202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679336 RMS 0.000356494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001322942 RMS 0.000258816 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 9 10 DE= -2.96D-04 DEPred=-2.20D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 1.0091D+00 1.4481D+00 Trust test= 1.34D+00 RLast= 4.83D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 1 0 -1 -1 0 Eigenvalues --- 0.00085 0.00570 0.00947 0.01225 0.01512 Eigenvalues --- 0.01797 0.02087 0.02130 0.02155 0.02173 Eigenvalues --- 0.02174 0.02182 0.02185 0.02191 0.02192 Eigenvalues --- 0.02195 0.02199 0.02205 0.02209 0.02210 Eigenvalues --- 0.02227 0.02250 0.04176 0.06328 0.07069 Eigenvalues --- 0.08082 0.15530 0.15957 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16029 Eigenvalues --- 0.16059 0.16120 0.19803 0.20766 0.21830 Eigenvalues --- 0.21999 0.22027 0.22073 0.23454 0.23717 Eigenvalues --- 0.24749 0.25060 0.26701 0.28420 0.31341 Eigenvalues --- 0.32712 0.34410 0.35094 0.35568 0.35583 Eigenvalues --- 0.35587 0.35589 0.35613 0.35629 0.35638 Eigenvalues --- 0.35747 0.35864 0.40717 0.41625 0.42197 Eigenvalues --- 0.42484 0.42617 0.45494 0.46126 0.46263 Eigenvalues --- 0.46446 0.46754 0.47033 0.47215 0.47679 Eigenvalues --- 0.50815 0.54375 0.97204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.00097259D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.92437 -0.73503 -0.02101 -0.46835 0.19643 RFO-DIIS coefs: 0.10358 Iteration 1 RMS(Cart)= 0.14158513 RMS(Int)= 0.00543246 Iteration 2 RMS(Cart)= 0.01001047 RMS(Int)= 0.00008300 Iteration 3 RMS(Cart)= 0.00005557 RMS(Int)= 0.00007923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90802 -0.00091 -0.00617 -0.00274 -0.00890 2.89911 R2 2.88449 -0.00123 0.00035 -0.00446 -0.00411 2.88039 R3 2.68670 0.00039 0.00632 -0.00100 0.00532 2.69201 R4 2.06318 0.00008 0.00279 -0.00078 0.00201 2.06519 R5 2.81999 0.00019 0.00106 0.00173 0.00279 2.82278 R6 2.29859 -0.00029 0.00098 -0.00079 0.00019 2.29877 R7 2.64393 0.00020 -0.00097 0.00182 0.00085 2.64478 R8 2.64816 -0.00003 -0.00051 0.00007 -0.00044 2.64772 R9 2.62829 0.00004 -0.00038 0.00033 -0.00005 2.62824 R10 2.04396 -0.00001 -0.00007 -0.00034 -0.00041 2.04355 R11 2.62860 0.00004 0.00022 -0.00007 0.00014 2.62875 R12 2.04664 -0.00002 0.00011 -0.00014 -0.00003 2.04661 R13 2.63517 -0.00013 -0.00006 -0.00058 -0.00064 2.63453 R14 2.04727 -0.00000 0.00002 -0.00005 -0.00003 2.04724 R15 2.62018 0.00002 0.00049 -0.00016 0.00032 2.62050 R16 2.04685 0.00001 -0.00002 0.00005 0.00003 2.04688 R17 2.04530 0.00002 -0.00014 0.00027 0.00013 2.04543 R18 2.63566 -0.00040 -0.00435 0.00091 -0.00343 2.63223 R19 2.64114 -0.00001 0.00656 -0.00246 0.00411 2.64525 R20 2.63139 0.00010 0.00312 -0.00050 0.00262 2.63401 R21 2.04774 0.00042 -0.00019 0.00045 0.00026 2.04800 R22 2.62903 -0.00008 -0.00321 0.00031 -0.00291 2.62612 R23 2.04737 0.00001 -0.00029 0.00012 -0.00017 2.04720 R24 2.63320 0.00026 0.00371 -0.00079 0.00291 2.63611 R25 2.04748 -0.00003 0.00023 -0.00017 0.00006 2.04754 R26 2.62627 0.00008 -0.00525 0.00235 -0.00290 2.62337 R27 2.04763 -0.00001 -0.00027 0.00002 -0.00024 2.04738 R28 2.04601 0.00026 0.00068 0.00087 0.00155 2.04756 R29 1.82389 0.00020 -0.00040 0.00079 0.00040 1.82429 A1 1.90050 0.00003 0.02244 -0.00236 0.02012 1.92061 A2 1.87103 0.00032 0.00395 -0.00201 0.00205 1.87308 A3 1.90923 -0.00013 -0.01370 0.00573 -0.00793 1.90131 A4 1.96800 -0.00006 -0.00912 0.00064 -0.00857 1.95944 A5 1.89200 -0.00007 0.00046 0.00044 0.00086 1.89286 A6 1.92243 -0.00008 -0.00427 -0.00223 -0.00651 1.91592 A7 2.07709 -0.00072 -0.00663 0.00236 -0.00378 2.07331 A8 2.09401 0.00070 0.00565 -0.00042 0.00572 2.09973 A9 2.11126 0.00000 -0.00031 -0.00223 -0.00205 2.10921 A10 2.14664 0.00023 -0.00177 0.00440 0.00264 2.14928 A11 2.05787 -0.00020 0.00171 -0.00354 -0.00183 2.05604 A12 2.07815 -0.00003 0.00004 -0.00082 -0.00078 2.07737 A13 2.09976 -0.00009 0.00064 -0.00042 0.00022 2.09998 A14 2.10778 0.00016 -0.00143 0.00252 0.00109 2.10887 A15 2.07517 -0.00008 0.00076 -0.00199 -0.00124 2.07393 A16 2.09677 0.00005 -0.00029 0.00048 0.00019 2.09696 A17 2.08946 -0.00003 0.00021 -0.00026 -0.00004 2.08942 A18 2.09696 -0.00002 0.00007 -0.00022 -0.00015 2.09681 A19 2.09380 -0.00000 -0.00027 -0.00005 -0.00032 2.09349 A20 2.09438 0.00003 -0.00018 0.00041 0.00023 2.09461 A21 2.09500 -0.00003 0.00046 -0.00037 0.00009 2.09509 A22 2.09391 0.00001 0.00021 -0.00002 0.00019 2.09410 A23 2.09600 -0.00001 0.00021 -0.00015 0.00006 2.09606 A24 2.09328 -0.00001 -0.00042 0.00017 -0.00025 2.09303 A25 2.10378 0.00005 -0.00029 0.00080 0.00051 2.10430 A26 2.07469 0.00004 0.00006 0.00032 0.00038 2.07506 A27 2.10468 -0.00009 0.00023 -0.00113 -0.00089 2.10379 A28 2.11131 -0.00132 0.00930 -0.00678 0.00237 2.11368 A29 2.09252 0.00096 -0.00749 0.00561 -0.00203 2.09050 A30 2.07935 0.00037 -0.00165 0.00117 -0.00055 2.07880 A31 2.10331 -0.00012 0.00120 -0.00077 0.00046 2.10377 A32 2.09184 -0.00001 -0.00282 0.00168 -0.00116 2.09068 A33 2.08797 0.00013 0.00159 -0.00083 0.00074 2.08870 A34 2.09508 0.00003 -0.00126 0.00109 -0.00017 2.09491 A35 2.09174 -0.00016 0.00162 -0.00218 -0.00056 2.09118 A36 2.09635 0.00013 -0.00034 0.00108 0.00074 2.09709 A37 2.09012 -0.00004 0.00206 -0.00152 0.00052 2.09063 A38 2.09630 0.00006 -0.00052 0.00106 0.00054 2.09684 A39 2.09677 -0.00002 -0.00152 0.00047 -0.00105 2.09572 A40 2.09732 0.00002 -0.00211 0.00147 -0.00064 2.09667 A41 2.09529 -0.00001 -0.00092 -0.00025 -0.00118 2.09411 A42 2.09057 -0.00001 0.00303 -0.00120 0.00182 2.09239 A43 2.10118 -0.00026 0.00177 -0.00140 0.00040 2.10158 A44 2.08559 0.00024 0.00203 0.00061 0.00260 2.08819 A45 2.09638 0.00002 -0.00375 0.00081 -0.00297 2.09342 A46 1.87880 0.00008 -0.00644 0.00430 -0.00215 1.87665 D1 1.42927 -0.00061 -0.08096 0.00008 -0.08093 1.34834 D2 -1.66917 -0.00011 -0.08582 0.00777 -0.07812 -1.74729 D3 -2.71985 -0.00048 -0.07653 -0.00172 -0.07817 -2.79802 D4 0.46490 0.00002 -0.08139 0.00596 -0.07536 0.38953 D5 -0.63557 -0.00047 -0.08672 -0.00238 -0.08912 -0.72469 D6 2.54917 0.00003 -0.09159 0.00530 -0.08631 2.46287 D7 -1.94992 0.00016 -0.16065 -0.00231 -0.16301 -2.11293 D8 1.19281 0.00019 -0.13564 -0.00630 -0.14200 1.05081 D9 2.25894 -0.00022 -0.17510 0.00138 -0.17364 2.08529 D10 -0.88153 -0.00019 -0.15008 -0.00261 -0.15263 -1.03416 D11 0.12574 -0.00003 -0.16393 0.00348 -0.16046 -0.03473 D12 -3.01473 0.00001 -0.13892 -0.00052 -0.13945 3.12901 D13 3.07871 0.00019 0.03080 0.01592 0.04672 3.12543 D14 -1.11306 0.00040 0.05583 0.01205 0.06784 -1.04522 D15 1.00293 0.00021 0.04712 0.01146 0.05862 1.06154 D16 0.53147 -0.00006 0.00649 -0.01201 -0.00550 0.52597 D17 -2.64519 0.00002 0.00619 -0.01072 -0.00451 -2.64970 D18 -2.65372 -0.00055 0.01161 -0.01972 -0.00812 -2.66184 D19 0.45280 -0.00047 0.01131 -0.01843 -0.00713 0.44567 D20 3.10339 0.00001 0.00302 -0.00186 0.00116 3.10454 D21 -0.00499 -0.00005 0.00453 -0.00575 -0.00123 -0.00622 D22 -0.00274 -0.00006 0.00329 -0.00311 0.00017 -0.00257 D23 -3.11112 -0.00012 0.00479 -0.00700 -0.00221 -3.11333 D24 -3.12145 -0.00002 -0.00052 -0.00028 -0.00079 -3.12225 D25 0.02908 -0.00003 -0.00118 0.00097 -0.00020 0.02887 D26 -0.01352 0.00006 -0.00084 0.00107 0.00023 -0.01329 D27 3.13701 0.00005 -0.00150 0.00232 0.00082 3.13783 D28 0.01552 0.00002 -0.00314 0.00229 -0.00084 0.01468 D29 -3.12475 0.00001 -0.00217 0.00130 -0.00087 -3.12562 D30 3.12452 0.00008 -0.00465 0.00620 0.00154 3.12605 D31 -0.01576 0.00007 -0.00369 0.00520 0.00151 -0.01424 D32 -0.01214 0.00002 0.00052 0.00059 0.00111 -0.01103 D33 3.13138 0.00001 0.00110 -0.00032 0.00078 3.13216 D34 3.12813 0.00003 -0.00045 0.00159 0.00114 3.12927 D35 -0.01154 0.00002 0.00013 0.00068 0.00081 -0.01073 D36 -0.00407 -0.00003 0.00192 -0.00263 -0.00071 -0.00477 D37 3.13873 -0.00002 0.00206 -0.00173 0.00033 3.13906 D38 3.13560 -0.00001 0.00134 -0.00172 -0.00038 3.13522 D39 -0.00479 -0.00001 0.00148 -0.00082 0.00066 -0.00413 D40 0.01696 -0.00001 -0.00175 0.00179 0.00005 0.01700 D41 -3.13372 -0.00000 -0.00108 0.00053 -0.00055 -3.13427 D42 -3.12584 -0.00002 -0.00189 0.00090 -0.00099 -3.12683 D43 0.00666 -0.00001 -0.00122 -0.00036 -0.00158 0.00508 D44 3.13948 0.00012 0.02467 0.00230 0.02708 -3.11663 D45 -0.01427 0.00020 0.02114 0.00969 0.03093 0.01667 D46 -0.00324 0.00009 -0.00005 0.00626 0.00621 0.00297 D47 3.12620 0.00017 -0.00357 0.01366 0.01006 3.13627 D48 3.14078 -0.00013 -0.02166 -0.00388 -0.02542 3.11536 D49 0.00703 -0.00015 -0.02668 -0.00624 -0.03283 -0.02580 D50 0.00030 -0.00009 0.00296 -0.00779 -0.00484 -0.00454 D51 -3.13345 -0.00011 -0.00206 -0.01016 -0.01225 3.13749 D52 0.00098 -0.00000 -0.00331 0.00128 -0.00201 -0.00103 D53 3.13595 0.00001 -0.00122 0.00110 -0.00012 3.13584 D54 -3.12849 -0.00009 0.00022 -0.00612 -0.00585 -3.13433 D55 0.00649 -0.00007 0.00231 -0.00629 -0.00396 0.00253 D56 0.00422 -0.00008 0.00374 -0.00735 -0.00362 0.00060 D57 -3.14071 -0.00005 0.00800 -0.00686 0.00113 -3.13959 D58 -3.13073 -0.00009 0.00163 -0.00716 -0.00552 -3.13625 D59 0.00752 -0.00006 0.00589 -0.00667 -0.00077 0.00675 D60 -0.00716 0.00007 -0.00082 0.00582 0.00499 -0.00217 D61 3.13904 0.00002 0.00534 0.00019 0.00552 -3.13862 D62 3.13778 0.00005 -0.00509 0.00533 0.00024 3.13802 D63 0.00080 -0.00000 0.00107 -0.00030 0.00078 0.00157 D64 0.00490 0.00002 -0.00255 0.00179 -0.00073 0.00416 D65 3.13860 0.00004 0.00250 0.00417 0.00672 -3.13786 D66 -3.14129 0.00006 -0.00869 0.00742 -0.00128 3.14062 D67 -0.00759 0.00009 -0.00364 0.00980 0.00618 -0.00141 Item Value Threshold Converged? Maximum Force 0.001323 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.584585 0.001800 NO RMS Displacement 0.144028 0.001200 NO Predicted change in Energy=-1.089406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347653 0.091665 -0.235707 2 6 0 0.100480 0.158059 1.276938 3 6 0 1.270633 0.073363 2.201528 4 6 0 2.548212 0.533816 1.863094 5 6 0 3.586363 0.465885 2.786115 6 6 0 3.365193 -0.077101 4.047597 7 6 0 2.097029 -0.542315 4.392475 8 6 0 1.056195 -0.458202 3.480032 9 1 0 0.066469 -0.810432 3.740712 10 1 0 1.922711 -0.967707 5.373240 11 1 0 4.177577 -0.136951 4.761814 12 1 0 4.567481 0.838664 2.518954 13 1 0 2.740170 0.973322 0.893860 14 8 0 -1.033635 0.229432 1.711056 15 6 0 0.610399 -1.348741 -0.659372 16 6 0 1.801480 -1.708821 -1.285372 17 6 0 2.017149 -3.023700 -1.694548 18 6 0 1.040594 -3.988446 -1.478168 19 6 0 -0.154791 -3.636008 -0.851446 20 6 0 -0.367615 -2.326496 -0.442719 21 1 0 -1.295820 -2.056820 0.046906 22 1 0 -0.917204 -4.386129 -0.678651 23 1 0 1.207124 -5.011492 -1.793836 24 1 0 2.945661 -3.289730 -2.185156 25 1 0 2.564185 -0.959667 -1.463074 26 8 0 -0.798758 0.642488 -0.877332 27 1 0 -0.640107 0.615668 -1.829200 28 1 0 1.229783 0.689749 -0.477514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534144 0.000000 3 C 2.606213 1.493753 0.000000 4 C 3.072934 2.544831 1.399558 0.000000 5 C 4.445300 3.811004 2.420417 1.390805 0.000000 6 C 5.242206 4.288380 2.796031 2.410960 1.391074 7 C 4.988218 3.766073 2.421206 2.785569 2.411427 8 C 3.822447 2.479272 1.401113 2.413442 2.781584 9 H 4.087144 2.647511 2.144805 3.389911 3.863922 10 H 5.921433 4.622506 3.401292 3.868714 3.393544 11 H 6.300461 5.371602 3.879384 3.392246 2.148565 12 H 5.094420 4.686141 3.399360 2.144884 1.083019 13 H 2.788795 2.789151 2.163206 1.081401 2.134049 14 O 2.390988 1.216459 2.361053 3.597971 4.749320 15 C 1.524236 2.505944 3.262367 3.696210 4.901082 16 C 2.541094 3.597787 3.951766 3.936987 4.948955 17 C 3.823733 4.756778 5.032742 5.059126 5.892026 18 C 4.321016 5.066352 5.485560 5.821322 6.671289 19 C 3.811447 4.357766 5.011179 5.662365 6.637289 20 C 2.530210 3.057670 3.928769 4.690438 5.818651 21 H 2.719717 2.892805 3.970738 4.978606 6.140278 22 H 4.674045 5.050708 5.741876 6.532644 7.471865 23 H 5.404504 6.113801 6.467049 6.776584 7.525847 24 H 4.688692 5.654060 5.775735 5.582633 6.263280 25 H 2.743127 3.850561 4.021161 3.646113 4.597026 26 O 1.424552 2.384152 3.753087 4.327119 5.716758 27 H 1.946656 3.225828 4.493528 4.879049 6.259922 28 H 1.092854 2.153165 2.749340 2.690914 4.031732 6 7 8 9 10 6 C 0.000000 7 C 1.394133 0.000000 8 C 2.408078 1.386710 0.000000 9 H 3.393159 2.149384 1.082394 0.000000 10 H 2.152037 1.083164 2.143521 2.476997 0.000000 11 H 1.083354 2.151607 3.389571 4.289223 2.479601 12 H 2.149621 3.394159 3.864539 4.946849 4.290074 13 H 3.382321 3.866665 3.401958 4.293602 4.949816 14 O 4.990298 4.193645 2.823031 2.532005 4.856409 15 C 5.600135 5.327433 4.257518 4.466136 6.185447 16 C 5.792087 5.803967 4.982828 5.392484 6.700825 17 C 6.593321 6.573850 5.855040 6.184315 7.361362 18 C 7.157964 6.888855 6.086593 6.187519 7.539547 19 C 7.004050 6.491559 5.506963 5.396364 7.083964 20 C 6.257521 5.712869 4.572279 4.470791 6.396662 21 H 6.453670 5.717439 4.458016 4.129590 6.317827 22 H 7.697017 7.041082 6.051245 5.769228 7.508403 23 H 7.945301 7.683483 6.969140 7.041392 8.260220 24 H 7.024542 7.178697 6.609235 7.039358 7.972927 25 H 5.638087 5.888962 5.192283 5.774101 6.866348 26 O 6.489316 6.128639 4.861994 4.917919 7.004911 27 H 7.145565 6.895077 5.676142 5.792834 7.807065 28 H 5.062081 5.097734 4.124330 4.625718 6.120346 11 12 13 14 15 11 H 0.000000 12 H 2.476746 0.000000 13 H 4.273162 2.449108 0.000000 14 O 6.049636 5.691780 3.932275 0.000000 15 C 6.601700 5.526752 3.512894 3.288223 0.000000 16 C 6.684690 5.349144 3.581073 4.557772 1.392914 17 C 7.394956 6.259045 4.816513 5.611443 2.419922 18 C 7.975716 7.191446 5.756232 5.680147 2.797059 19 C 7.907054 7.326809 5.716014 4.720213 2.419504 20 C 7.248451 6.568479 4.725841 3.408094 1.399805 21 H 7.474913 6.990933 5.117451 2.839910 2.152644 22 H 8.579684 8.222221 6.676293 5.198814 3.399952 23 H 8.692600 8.007277 6.737354 6.691230 3.880572 24 H 7.727744 6.465492 5.262716 6.587850 3.398368 25 H 6.482987 4.806634 3.053286 4.943013 2.148161 26 O 7.561178 6.353720 3.971219 2.631641 2.449127 27 H 8.198658 6.787868 4.355370 3.582940 2.605987 28 H 6.068236 4.487897 2.059696 3.181948 2.138258 16 17 18 19 20 16 C 0.000000 17 C 1.393859 0.000000 18 C 2.410976 1.389681 0.000000 19 C 2.780168 2.408955 1.394969 0.000000 20 C 2.407605 2.782134 2.411905 1.388226 0.000000 21 H 3.389592 3.865654 3.393502 2.145418 1.083523 22 H 3.863591 3.390972 2.151826 1.083427 2.144715 23 H 3.394029 2.148794 1.083514 2.152874 3.393306 24 H 2.148961 1.083329 2.148794 3.392859 3.865450 25 H 1.083757 2.147803 3.390436 3.863900 3.391872 26 O 3.529362 4.694477 5.018941 4.326765 3.031442 27 H 3.414725 4.508230 4.913842 4.389565 3.263879 28 H 2.594727 3.986329 4.787755 4.557306 3.413301 21 22 23 24 25 21 H 0.000000 22 H 2.468899 0.000000 23 H 4.287557 2.479412 0.000000 24 H 4.948973 4.288750 2.477924 0.000000 25 H 4.287590 4.947326 4.285826 2.469032 0.000000 26 O 2.896127 5.033935 6.068858 5.585107 3.770861 27 H 3.330455 5.139895 5.922706 5.313810 3.589321 28 H 3.767934 5.514938 5.851270 4.657953 2.339344 26 27 28 26 O 0.000000 27 H 0.965372 0.000000 28 H 2.068107 2.308470 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665779 1.231091 0.875141 2 6 0 -0.533756 1.404956 -0.065328 3 6 0 -1.632545 0.393876 -0.024371 4 6 0 -1.977416 -0.315017 1.132045 5 6 0 -3.040361 -1.211787 1.115067 6 6 0 -3.757522 -1.423025 -0.058025 7 6 0 -3.418772 -0.724738 -1.216148 8 6 0 -2.371221 0.183670 -1.196244 9 1 0 -2.104898 0.735654 -2.088411 10 1 0 -3.974079 -0.889098 -2.131498 11 1 0 -4.579534 -2.128562 -0.071019 12 1 0 -3.308136 -1.744090 2.019435 13 1 0 -1.443848 -0.156332 2.059166 14 8 0 -0.561274 2.324145 -0.861637 15 6 0 1.601140 0.155407 0.335421 16 6 0 1.903004 -0.978418 1.086107 17 6 0 2.783115 -1.940408 0.593336 18 6 0 3.366725 -1.773775 -0.656803 19 6 0 3.069202 -0.641292 -1.415026 20 6 0 2.191046 0.315175 -0.923920 21 1 0 1.959418 1.191962 -1.516893 22 1 0 3.520220 -0.509466 -2.391252 23 1 0 4.049685 -2.521363 -1.042392 24 1 0 3.013759 -2.815154 1.189344 25 1 0 1.456391 -1.110869 2.064638 26 8 0 1.306644 2.498693 0.983886 27 1 0 2.053522 2.396036 1.586859 28 1 0 0.304024 0.914289 1.856517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8248303 0.3650575 0.3161581 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.5519872832 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.44D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999886 -0.002023 -0.012850 -0.007630 Ang= -1.73 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= 14113683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 355. Iteration 1 A*A^-1 deviation from orthogonality is 4.99D-15 for 2018 1257. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 710. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2022 1254. Error on total polarization charges = 0.01760 SCF Done: E(RB3LYP) = -691.369991437 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612541 0.000137575 -0.001158370 2 6 -0.000302750 0.000131680 0.000496843 3 6 0.000089525 0.000041595 0.000063989 4 6 -0.000114412 -0.000250460 -0.000161164 5 6 -0.000070029 -0.000079135 -0.000015149 6 6 0.000050741 -0.000028862 0.000018667 7 6 -0.000026149 0.000030896 0.000061605 8 6 -0.000039909 0.000004271 -0.000007009 9 1 0.000042767 0.000043593 0.000011061 10 1 0.000012157 -0.000032941 -0.000004039 11 1 0.000003289 0.000015280 0.000018967 12 1 -0.000019375 0.000032359 -0.000012488 13 1 0.000021167 -0.000083912 -0.000194192 14 8 0.000324479 -0.000349053 -0.000025309 15 6 -0.002330540 -0.000820464 0.001518499 16 6 0.000578792 0.000201996 -0.000426316 17 6 0.000104336 0.000734536 0.000093926 18 6 -0.000702830 -0.000409415 0.000367605 19 6 0.000770247 -0.000768312 -0.000415913 20 6 0.000545390 0.000912339 0.000163143 21 1 -0.000033288 0.000031964 -0.000271193 22 1 -0.000106016 0.000049115 0.000016885 23 1 -0.000068620 0.000075646 -0.000080097 24 1 0.000100111 0.000093305 0.000038315 25 1 0.000283168 0.000254908 -0.000062086 26 8 0.000346660 0.000242637 -0.000080481 27 1 -0.000179172 -0.000238367 -0.000063908 28 1 0.000107721 0.000027226 0.000108209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002330540 RMS 0.000435413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001993809 RMS 0.000312563 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 10 11 DE= -1.31D-04 DEPred=-1.09D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 1.6971D+00 1.3433D+00 Trust test= 1.20D+00 RLast= 4.48D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 1 0 -1 -1 0 Eigenvalues --- 0.00097 0.00584 0.00742 0.01218 0.01511 Eigenvalues --- 0.01792 0.02095 0.02150 0.02162 0.02171 Eigenvalues --- 0.02180 0.02183 0.02187 0.02191 0.02193 Eigenvalues --- 0.02198 0.02200 0.02204 0.02210 0.02214 Eigenvalues --- 0.02227 0.02257 0.04056 0.06261 0.06979 Eigenvalues --- 0.08193 0.15552 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16031 Eigenvalues --- 0.16058 0.16121 0.19966 0.20366 0.21830 Eigenvalues --- 0.21999 0.22026 0.22071 0.23425 0.23703 Eigenvalues --- 0.24694 0.25026 0.26561 0.28737 0.31462 Eigenvalues --- 0.32662 0.34427 0.35095 0.35578 0.35585 Eigenvalues --- 0.35587 0.35589 0.35613 0.35634 0.35648 Eigenvalues --- 0.35747 0.35865 0.40804 0.41540 0.42218 Eigenvalues --- 0.42503 0.42618 0.45314 0.46255 0.46341 Eigenvalues --- 0.46586 0.46788 0.47033 0.47296 0.47679 Eigenvalues --- 0.50874 0.54354 0.97185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-7.70576154D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48850 -0.76375 -0.23601 0.88852 -0.73894 RFO-DIIS coefs: 0.24696 0.11472 Iteration 1 RMS(Cart)= 0.03953991 RMS(Int)= 0.00046355 Iteration 2 RMS(Cart)= 0.00075363 RMS(Int)= 0.00008859 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89911 0.00023 -0.00354 0.00344 -0.00010 2.89901 R2 2.88039 -0.00074 -0.00399 0.00281 -0.00118 2.87921 R3 2.69201 -0.00007 0.00332 -0.00250 0.00082 2.69284 R4 2.06519 0.00008 0.00142 -0.00059 0.00083 2.06603 R5 2.82278 -0.00017 -0.00027 0.00174 0.00147 2.82425 R6 2.29877 -0.00033 -0.00022 -0.00003 -0.00025 2.29852 R7 2.64478 -0.00020 -0.00101 0.00128 0.00026 2.64504 R8 2.64772 0.00001 -0.00036 0.00030 -0.00006 2.64766 R9 2.62824 -0.00002 -0.00014 -0.00003 -0.00016 2.62808 R10 2.04355 0.00014 0.00043 -0.00052 -0.00009 2.04346 R11 2.62875 0.00007 0.00049 -0.00045 0.00003 2.62878 R12 2.04661 -0.00000 -0.00001 0.00001 -0.00000 2.04661 R13 2.63453 0.00003 -0.00038 0.00032 -0.00006 2.63446 R14 2.04724 0.00001 0.00007 -0.00005 0.00002 2.04726 R15 2.62050 0.00002 0.00032 -0.00021 0.00011 2.62061 R16 2.04688 0.00001 0.00007 -0.00007 0.00000 2.04689 R17 2.04543 -0.00005 -0.00017 0.00000 -0.00017 2.04526 R18 2.63223 0.00046 -0.00187 0.00304 0.00117 2.63339 R19 2.64525 -0.00084 0.00169 -0.00255 -0.00087 2.64438 R20 2.63401 -0.00047 0.00066 -0.00106 -0.00040 2.63361 R21 2.04800 0.00039 0.00065 -0.00030 0.00035 2.04836 R22 2.62612 0.00060 -0.00043 0.00083 0.00040 2.62651 R23 2.04720 0.00005 -0.00001 0.00010 0.00009 2.04728 R24 2.63611 -0.00042 0.00129 -0.00204 -0.00075 2.63536 R25 2.04754 -0.00006 -0.00007 -0.00006 -0.00013 2.04741 R26 2.62337 0.00070 -0.00137 0.00243 0.00106 2.62443 R27 2.04738 0.00004 0.00000 0.00003 0.00003 2.04741 R28 2.04756 -0.00009 0.00118 -0.00137 -0.00019 2.04738 R29 1.82429 0.00004 0.00012 -0.00004 0.00009 1.82438 A1 1.92061 -0.00072 0.00743 -0.00006 0.00743 1.92804 A2 1.87308 0.00053 0.00685 -0.00603 0.00097 1.87405 A3 1.90131 -0.00001 -0.00717 0.00295 -0.00409 1.89722 A4 1.95944 0.00030 -0.00721 0.00617 -0.00107 1.95837 A5 1.89286 -0.00001 0.00055 0.00007 0.00061 1.89347 A6 1.91592 -0.00009 -0.00094 -0.00316 -0.00403 1.91190 A7 2.07331 -0.00086 -0.00524 0.00420 -0.00047 2.07285 A8 2.09973 0.00055 0.00418 -0.00348 0.00128 2.10101 A9 2.10921 0.00031 -0.00030 -0.00099 -0.00072 2.10849 A10 2.14928 -0.00037 -0.00106 0.00240 0.00135 2.15064 A11 2.05604 0.00024 0.00065 -0.00132 -0.00067 2.05537 A12 2.07737 0.00014 0.00035 -0.00093 -0.00057 2.07679 A13 2.09998 -0.00008 -0.00041 0.00064 0.00023 2.10021 A14 2.10887 -0.00000 -0.00019 0.00090 0.00071 2.10958 A15 2.07393 0.00008 0.00065 -0.00151 -0.00086 2.07307 A16 2.09696 0.00005 0.00045 -0.00024 0.00022 2.09718 A17 2.08942 -0.00005 -0.00037 0.00018 -0.00019 2.08923 A18 2.09681 -0.00000 -0.00009 0.00006 -0.00003 2.09677 A19 2.09349 -0.00002 -0.00027 -0.00000 -0.00027 2.09322 A20 2.09461 0.00002 0.00029 -0.00021 0.00007 2.09468 A21 2.09509 0.00000 -0.00003 0.00022 0.00020 2.09528 A22 2.09410 -0.00005 -0.00035 0.00033 -0.00002 2.09408 A23 2.09606 0.00002 0.00021 -0.00016 0.00005 2.09611 A24 2.09303 0.00003 0.00014 -0.00017 -0.00003 2.09300 A25 2.10430 -0.00004 0.00023 0.00022 0.00045 2.10474 A26 2.07506 0.00003 -0.00010 -0.00008 -0.00018 2.07488 A27 2.10379 0.00001 -0.00013 -0.00012 -0.00026 2.10353 A28 2.11368 -0.00199 -0.00163 -0.00379 -0.00541 2.10827 A29 2.09050 0.00165 0.00009 0.00560 0.00570 2.09619 A30 2.07880 0.00034 0.00134 -0.00184 -0.00051 2.07829 A31 2.10377 -0.00018 -0.00062 0.00069 0.00006 2.10383 A32 2.09068 0.00011 -0.00110 0.00201 0.00092 2.09160 A33 2.08870 0.00007 0.00175 -0.00272 -0.00096 2.08774 A34 2.09491 0.00004 -0.00059 0.00108 0.00048 2.09539 A35 2.09118 -0.00014 0.00008 -0.00116 -0.00108 2.09010 A36 2.09709 0.00010 0.00051 0.00008 0.00060 2.09768 A37 2.09063 -0.00006 0.00139 -0.00203 -0.00064 2.08999 A38 2.09684 0.00005 -0.00030 0.00098 0.00068 2.09752 A39 2.09572 0.00001 -0.00110 0.00105 -0.00004 2.09568 A40 2.09667 0.00005 -0.00115 0.00159 0.00044 2.09711 A41 2.09411 0.00008 -0.00005 0.00010 0.00006 2.09417 A42 2.09239 -0.00013 0.00120 -0.00170 -0.00049 2.09190 A43 2.10158 -0.00019 -0.00035 0.00051 0.00017 2.10175 A44 2.08819 0.00009 0.00054 0.00080 0.00136 2.08955 A45 2.09342 0.00009 -0.00024 -0.00131 -0.00153 2.09189 A46 1.87665 0.00013 -0.00195 0.00190 -0.00005 1.87660 D1 1.34834 -0.00046 -0.00513 -0.00182 -0.00694 1.34140 D2 -1.74729 -0.00030 -0.01404 0.00478 -0.00930 -1.75659 D3 -2.79802 -0.00019 -0.00511 0.00189 -0.00313 -2.80115 D4 0.38953 -0.00004 -0.01403 0.00848 -0.00549 0.38404 D5 -0.72469 -0.00001 -0.00588 -0.00365 -0.00958 -0.73427 D6 2.46287 0.00015 -0.01480 0.00294 -0.01194 2.45092 D7 -2.11293 0.00034 0.01449 -0.00405 0.01045 -2.10247 D8 1.05081 0.00036 0.02276 -0.00267 0.02005 1.07086 D9 2.08529 -0.00003 0.00520 -0.00042 0.00488 2.09017 D10 -1.03416 -0.00002 0.01348 0.00096 0.01448 -1.01968 D11 -0.03473 -0.00010 0.01070 -0.00046 0.01021 -0.02452 D12 3.12901 -0.00008 0.01897 0.00092 0.01980 -3.13437 D13 3.12543 0.00037 0.02982 -0.00064 0.02917 -3.12858 D14 -1.04522 0.00001 0.03935 -0.00097 0.03839 -1.00683 D15 1.06154 0.00013 0.03466 0.00103 0.03569 1.09723 D16 0.52597 -0.00034 -0.02558 -0.01574 -0.04128 0.48470 D17 -2.64970 -0.00021 -0.02680 -0.01059 -0.03735 -2.68705 D18 -2.66184 -0.00049 -0.01637 -0.02244 -0.03885 -2.70069 D19 0.44567 -0.00036 -0.01760 -0.01729 -0.03492 0.41074 D20 3.10454 0.00007 0.00225 0.00058 0.00283 3.10737 D21 -0.00622 0.00000 0.00024 -0.00043 -0.00019 -0.00641 D22 -0.00257 -0.00006 0.00348 -0.00463 -0.00115 -0.00372 D23 -3.11333 -0.00012 0.00147 -0.00564 -0.00417 -3.11750 D24 -3.12225 -0.00004 -0.00100 -0.00052 -0.00153 -3.12378 D25 0.02887 -0.00008 -0.00097 -0.00219 -0.00317 0.02571 D26 -0.01329 0.00007 -0.00221 0.00448 0.00227 -0.01102 D27 3.13783 0.00003 -0.00218 0.00281 0.00063 3.13846 D28 0.01468 0.00001 -0.00255 0.00203 -0.00053 0.01416 D29 -3.12562 0.00001 -0.00101 0.00072 -0.00029 -3.12591 D30 3.12605 0.00008 -0.00059 0.00306 0.00246 3.12851 D31 -0.01424 0.00007 0.00095 0.00175 0.00269 -0.01155 D32 -0.01103 0.00002 0.00031 0.00080 0.00111 -0.00991 D33 3.13216 0.00001 0.00252 -0.00173 0.00080 3.13296 D34 3.12927 0.00002 -0.00124 0.00212 0.00088 3.13014 D35 -0.01073 0.00001 0.00097 -0.00041 0.00056 -0.01017 D36 -0.00477 -0.00001 0.00096 -0.00096 0.00000 -0.00477 D37 3.13906 -0.00003 0.00122 -0.00194 -0.00072 3.13834 D38 3.13522 0.00000 -0.00125 0.00157 0.00032 3.13554 D39 -0.00413 -0.00002 -0.00100 0.00060 -0.00040 -0.00453 D40 0.01700 -0.00003 0.00000 -0.00170 -0.00170 0.01530 D41 -3.13427 0.00000 -0.00002 -0.00001 -0.00004 -3.13431 D42 -3.12683 -0.00002 -0.00025 -0.00073 -0.00098 -3.12781 D43 0.00508 0.00002 -0.00028 0.00096 0.00068 0.00576 D44 -3.11663 -0.00006 0.00852 -0.00153 0.00694 -3.10969 D45 0.01667 -0.00001 0.01219 -0.00277 0.00939 0.02605 D46 0.00297 -0.00006 0.00033 -0.00281 -0.00248 0.00048 D47 3.13627 -0.00001 0.00400 -0.00405 -0.00004 3.13623 D48 3.11536 -0.00000 -0.00875 0.00226 -0.00660 3.10876 D49 -0.02580 0.00012 -0.00272 -0.00262 -0.00540 -0.03120 D50 -0.00454 0.00005 -0.00076 0.00364 0.00290 -0.00164 D51 3.13749 0.00016 0.00527 -0.00124 0.00410 3.14159 D52 -0.00103 0.00004 0.00048 0.00035 0.00083 -0.00019 D53 3.13584 0.00004 0.00088 0.00114 0.00202 3.13786 D54 -3.13433 -0.00002 -0.00317 0.00157 -0.00162 -3.13595 D55 0.00253 -0.00001 -0.00278 0.00235 -0.00043 0.00210 D56 0.00060 0.00000 -0.00089 0.00132 0.00044 0.00104 D57 -3.13959 -0.00007 -0.00113 -0.00114 -0.00226 3.14133 D58 -3.13625 -0.00000 -0.00129 0.00054 -0.00075 -3.13700 D59 0.00675 -0.00008 -0.00153 -0.00193 -0.00345 0.00330 D60 -0.00217 -0.00002 0.00046 -0.00049 -0.00002 -0.00219 D61 -3.13862 -0.00008 -0.00126 -0.00072 -0.00198 -3.14060 D62 3.13802 0.00006 0.00070 0.00197 0.00268 3.14070 D63 0.00157 -0.00000 -0.00102 0.00174 0.00072 0.00229 D64 0.00416 -0.00001 0.00037 -0.00200 -0.00166 0.00250 D65 -3.13786 -0.00013 -0.00576 0.00289 -0.00286 -3.14073 D66 3.14062 0.00005 0.00208 -0.00177 0.00030 3.14091 D67 -0.00141 -0.00006 -0.00404 0.00312 -0.00091 -0.00232 Item Value Threshold Converged? Maximum Force 0.001994 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.165090 0.001800 NO RMS Displacement 0.039640 0.001200 NO Predicted change in Energy=-3.207370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334339 0.085294 -0.222120 2 6 0 0.093009 0.156262 1.291207 3 6 0 1.267597 0.072582 2.211514 4 6 0 2.555335 0.485938 1.850934 5 6 0 3.597476 0.418790 2.769376 6 6 0 3.370171 -0.076227 4.049387 7 6 0 2.092143 -0.495053 4.416457 8 6 0 1.048077 -0.412509 3.507481 9 1 0 0.051040 -0.728901 3.785331 10 1 0 1.912779 -0.883750 5.411439 11 1 0 4.185431 -0.134975 4.760425 12 1 0 4.586690 0.754967 2.484125 13 1 0 2.754265 0.885960 0.866182 14 8 0 -1.038544 0.232790 1.730728 15 6 0 0.604433 -1.351309 -0.651791 16 6 0 1.802676 -1.696654 -1.273789 17 6 0 2.028733 -3.004531 -1.698769 18 6 0 1.055852 -3.977825 -1.503840 19 6 0 -0.146354 -3.639937 -0.883065 20 6 0 -0.370209 -2.336672 -0.458659 21 1 0 -1.305631 -2.079705 0.023793 22 1 0 -0.907040 -4.395757 -0.728324 23 1 0 1.229418 -4.995147 -1.833662 24 1 0 2.963536 -3.258182 -2.184061 25 1 0 2.564163 -0.942093 -1.434127 26 8 0 -0.815372 0.631837 -0.862469 27 1 0 -0.670749 0.577343 -1.815437 28 1 0 1.211343 0.690816 -0.466041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534091 0.000000 3 C 2.606474 1.494531 0.000000 4 C 3.064457 2.546572 1.399697 0.000000 5 C 4.439407 3.812505 2.420621 1.390720 0.000000 6 C 5.242913 4.289685 2.796558 2.411054 1.391092 7 C 4.994305 3.766688 2.421541 2.785462 2.411226 8 C 3.829772 2.479420 1.401082 2.413127 2.781240 9 H 4.099126 2.646872 2.144594 3.389575 3.863492 10 H 5.930220 4.622716 3.401522 3.868607 3.393422 11 H 6.301205 5.372915 3.879921 3.392327 2.148633 12 H 5.084753 4.687714 3.399462 2.144693 1.083017 13 H 2.771553 2.792022 2.163720 1.081355 2.133402 14 O 2.391689 1.216326 2.361167 3.604789 4.754584 15 C 1.523614 2.511885 3.265849 3.666760 4.878108 16 C 2.537196 3.596590 3.945104 3.885113 4.903427 17 C 3.820796 4.762099 5.033713 5.006104 5.843321 18 C 4.321149 5.082325 5.500409 5.781708 6.637051 19 C 3.813825 4.381310 5.035720 5.638858 6.620411 20 C 2.533428 3.080798 3.951802 4.675485 5.809931 21 H 2.727122 2.926103 4.004993 4.982773 6.149891 22 H 4.677295 5.079319 5.773886 6.517021 7.463540 23 H 5.404546 6.131332 6.484349 6.736215 7.490418 24 H 4.684093 5.654718 5.769860 5.519624 6.201495 25 H 2.737993 3.839327 4.000169 3.582036 4.537530 26 O 1.424988 2.385298 3.755116 4.329608 5.719170 27 H 1.947042 3.226743 4.497589 4.884491 6.266051 28 H 1.093293 2.150428 2.748578 2.686385 4.029337 6 7 8 9 10 6 C 0.000000 7 C 1.394099 0.000000 8 C 2.408085 1.386769 0.000000 9 H 3.392984 2.149211 1.082306 0.000000 10 H 2.152039 1.083165 2.143557 2.476748 0.000000 11 H 1.083363 2.151702 3.389674 4.289143 2.479804 12 H 2.149615 3.393997 3.864200 4.946425 4.290030 13 H 3.382002 3.866531 3.401994 4.293790 4.949681 14 O 4.990836 4.188568 2.815537 2.516632 4.848155 15 C 5.601447 5.351037 4.286923 4.514609 6.220381 16 C 5.780919 5.822933 5.007893 5.440540 6.735371 17 C 6.589060 6.610408 5.897907 6.258204 7.420662 18 C 7.170556 6.946476 6.150193 6.288123 7.624219 19 C 7.028161 6.556379 5.578516 5.505181 7.173380 20 C 6.278736 5.763809 4.630788 4.557832 6.463828 21 H 6.487099 5.775075 4.522782 4.220710 6.388678 22 H 7.731714 7.118945 6.134394 5.893797 7.614609 23 H 7.961712 7.749783 7.039976 7.152798 8.358352 24 H 7.010425 7.208402 6.645336 7.107288 8.027057 25 H 5.609661 5.886594 5.196005 5.796894 6.876735 26 O 6.492029 6.131116 4.864109 4.919789 7.007263 27 H 7.152086 6.900733 5.680459 5.796193 7.812628 28 H 5.063396 5.101067 4.127088 4.629910 6.125035 11 12 13 14 15 11 H 0.000000 12 H 2.476802 0.000000 13 H 4.272667 2.447996 0.000000 14 O 6.050143 5.699433 3.944550 0.000000 15 C 6.602659 5.488965 3.454185 3.299264 0.000000 16 C 6.672939 5.280445 3.486387 4.563158 1.393531 17 C 7.389647 6.178476 4.716067 5.625823 2.420317 18 C 7.987665 7.125307 5.670804 5.707732 2.797919 19 C 7.930832 7.283876 5.653070 4.756672 2.419708 20 C 7.269124 6.541334 4.680053 3.441253 1.399345 21 H 7.507957 6.986276 5.097798 2.886623 2.152980 22 H 8.614749 8.187238 6.621491 5.242869 3.399864 23 H 8.708689 7.935891 6.648439 6.721595 3.881362 24 H 7.711896 6.366471 5.149921 6.597659 3.398438 25 H 6.453869 4.724757 2.944374 4.937222 2.149430 26 O 7.563925 6.355873 3.974307 2.633194 2.448081 27 H 8.205598 6.794001 4.360853 3.581798 2.588409 28 H 6.069850 4.483365 2.047805 3.177668 2.138485 16 17 18 19 20 16 C 0.000000 17 C 1.393647 0.000000 18 C 2.411308 1.389891 0.000000 19 C 2.779879 2.408344 1.394571 0.000000 20 C 2.407382 2.781875 2.412351 1.388788 0.000000 21 H 3.389988 3.865296 3.393100 2.144911 1.083424 22 H 3.863321 3.390581 2.151520 1.083445 2.144933 23 H 3.394427 2.149338 1.083444 2.152435 3.393659 24 H 2.148153 1.083376 2.149383 3.392602 3.865236 25 H 1.083944 2.147177 3.390506 3.863798 3.392186 26 O 3.527780 4.691642 5.016156 4.323894 3.028742 27 H 3.403274 4.486718 4.881373 4.350835 3.228414 28 H 2.588850 3.980368 4.785124 4.557705 3.415706 21 22 23 24 25 21 H 0.000000 22 H 2.467520 0.000000 23 H 4.286772 2.479010 0.000000 24 H 4.948659 4.288894 2.479313 0.000000 25 H 4.288940 4.947242 4.285839 2.467016 0.000000 26 O 2.894525 5.030219 6.065255 5.582025 3.771645 27 H 3.293288 5.096016 5.887581 5.296712 3.594265 28 H 3.775034 5.516300 5.848152 4.649339 2.331031 26 27 28 26 O 0.000000 27 H 0.965419 0.000000 28 H 2.065964 2.318623 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664870 1.213615 0.889101 2 6 0 -0.543399 1.409083 -0.035731 3 6 0 -1.638482 0.392275 -0.012942 4 6 0 -1.940326 -0.384624 1.111545 5 6 0 -2.999521 -1.285270 1.079223 6 6 0 -3.756762 -1.432374 -0.078396 7 6 0 -3.460831 -0.666701 -1.205198 8 6 0 -2.415994 0.244419 -1.169075 9 1 0 -2.182882 0.848148 -2.036575 10 1 0 -4.046790 -0.781235 -2.108957 11 1 0 -4.576315 -2.140452 -0.103574 12 1 0 -3.233205 -1.870725 1.959882 13 1 0 -1.374286 -0.279306 2.026878 14 8 0 -0.583572 2.350745 -0.804565 15 6 0 1.600845 0.151620 0.325617 16 6 0 1.895479 -0.998989 1.054465 17 6 0 2.781846 -1.949008 0.550413 18 6 0 3.380520 -1.754222 -0.688717 19 6 0 3.091612 -0.604849 -1.423770 20 6 0 2.207159 0.340668 -0.921304 21 1 0 1.985586 1.231456 -1.496813 22 1 0 3.555377 -0.449515 -2.390541 23 1 0 4.070077 -2.491385 -1.082358 24 1 0 3.004428 -2.837244 1.129376 25 1 0 1.436674 -1.155566 2.023957 26 8 0 1.305821 2.479037 1.025038 27 1 0 2.073565 2.355994 1.597281 28 1 0 0.307684 0.877713 1.866280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8268616 0.3645984 0.3144877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.1993071901 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.43D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999915 -0.012832 -0.001761 -0.001199 Ang= -1.49 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= 13983843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1182 4. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2154. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2143 2120. Error on total polarization charges = 0.01754 SCF Done: E(RB3LYP) = -691.370049319 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296331 0.000864709 -0.001521173 2 6 0.000027015 -0.000421133 0.000918397 3 6 -0.000065503 0.000054979 -0.000219385 4 6 -0.000119006 -0.000261490 -0.000115566 5 6 -0.000009625 -0.000054996 -0.000010316 6 6 0.000036698 -0.000024186 -0.000031526 7 6 -0.000085058 0.000007143 0.000006611 8 6 0.000037531 0.000019377 0.000165285 9 1 0.000016672 0.000030368 -0.000028930 10 1 0.000008245 -0.000014974 -0.000000685 11 1 -0.000005923 0.000019429 0.000015911 12 1 -0.000010381 0.000001896 -0.000014710 13 1 -0.000000113 -0.000046755 -0.000067356 14 8 0.000167509 -0.000242147 -0.000247514 15 6 -0.001376956 -0.000515302 0.000610216 16 6 0.000483528 -0.000186488 -0.000087719 17 6 0.000340464 0.000654580 0.000187877 18 6 -0.000647043 -0.000218796 0.000208441 19 6 0.000587990 -0.000468101 -0.000313634 20 6 0.000372566 0.000741107 0.000499237 21 1 -0.000039632 0.000175873 -0.000162374 22 1 -0.000092599 0.000071166 0.000040087 23 1 0.000020232 0.000040032 -0.000025959 24 1 0.000018641 0.000017093 -0.000031090 25 1 0.000070441 0.000220128 -0.000107071 26 8 0.000056241 -0.000025958 0.000243079 27 1 -0.000103997 -0.000124008 0.000025328 28 1 0.000015731 -0.000313546 0.000064540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521173 RMS 0.000351173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001333387 RMS 0.000244522 Search for a local minimum. Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -5.79D-05 DEPred=-3.21D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.2591D+00 3.2324D-01 Trust test= 1.80D+00 RLast= 1.08D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 0 1 0 -1 -1 0 Eigenvalues --- 0.00081 0.00283 0.00588 0.01239 0.01687 Eigenvalues --- 0.01779 0.02095 0.02152 0.02164 0.02171 Eigenvalues --- 0.02179 0.02185 0.02188 0.02191 0.02194 Eigenvalues --- 0.02197 0.02204 0.02207 0.02210 0.02226 Eigenvalues --- 0.02227 0.02294 0.03898 0.06758 0.07090 Eigenvalues --- 0.08467 0.15545 0.15953 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16012 0.16050 Eigenvalues --- 0.16112 0.16124 0.20091 0.21622 0.21957 Eigenvalues --- 0.22000 0.22018 0.22776 0.23495 0.24459 Eigenvalues --- 0.24580 0.25566 0.27127 0.28865 0.31511 Eigenvalues --- 0.32580 0.34522 0.35031 0.35577 0.35583 Eigenvalues --- 0.35587 0.35589 0.35613 0.35634 0.35650 Eigenvalues --- 0.35747 0.35841 0.38702 0.41571 0.42241 Eigenvalues --- 0.42504 0.42882 0.44007 0.45915 0.46260 Eigenvalues --- 0.46362 0.46782 0.47033 0.47174 0.47712 Eigenvalues --- 0.47762 0.54372 0.97099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.62250624D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.20128 -0.54938 -1.43762 1.59108 -0.66151 RFO-DIIS coefs: -0.27778 0.05594 0.07799 Iteration 1 RMS(Cart)= 0.07278759 RMS(Int)= 0.00150285 Iteration 2 RMS(Cart)= 0.00256768 RMS(Int)= 0.00004508 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00004505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89901 0.00034 -0.00099 0.00174 0.00075 2.89976 R2 2.87921 -0.00076 -0.00165 -0.00129 -0.00293 2.87628 R3 2.69284 -0.00015 0.00225 -0.00103 0.00122 2.69405 R4 2.06603 -0.00017 0.00114 -0.00023 0.00091 2.06693 R5 2.82425 -0.00035 0.00233 -0.00099 0.00134 2.82560 R6 2.29852 -0.00026 -0.00072 0.00031 -0.00041 2.29811 R7 2.64504 -0.00020 0.00005 -0.00005 0.00001 2.64505 R8 2.64766 0.00007 -0.00021 0.00023 0.00002 2.64768 R9 2.62808 0.00001 -0.00016 -0.00011 -0.00027 2.62781 R10 2.04346 0.00004 0.00013 -0.00040 -0.00027 2.04319 R11 2.62878 0.00004 0.00026 -0.00018 0.00008 2.62886 R12 2.04661 -0.00001 -0.00003 0.00002 -0.00001 2.04659 R13 2.63446 0.00003 -0.00047 0.00044 -0.00003 2.63443 R14 2.04726 0.00000 0.00006 -0.00004 0.00001 2.04727 R15 2.62061 -0.00009 0.00029 -0.00034 -0.00005 2.62057 R16 2.04689 0.00000 0.00005 -0.00005 -0.00000 2.04688 R17 2.04526 -0.00003 -0.00035 0.00007 -0.00028 2.04498 R18 2.63339 0.00030 0.00090 0.00100 0.00188 2.63528 R19 2.64438 -0.00086 0.00002 -0.00230 -0.00230 2.64208 R20 2.63361 -0.00045 -0.00046 -0.00047 -0.00093 2.63268 R21 2.04836 0.00022 0.00061 -0.00042 0.00019 2.04855 R22 2.62651 0.00051 0.00031 0.00066 0.00099 2.62751 R23 2.04728 0.00003 0.00015 -0.00001 0.00013 2.04742 R24 2.63536 -0.00024 -0.00069 -0.00039 -0.00107 2.63429 R25 2.04741 -0.00003 -0.00022 0.00005 -0.00017 2.04724 R26 2.62443 0.00038 0.00119 0.00009 0.00128 2.62570 R27 2.04741 0.00002 0.00006 -0.00003 0.00003 2.04744 R28 2.04738 0.00000 0.00046 -0.00069 -0.00023 2.04715 R29 1.82438 -0.00003 0.00027 -0.00034 -0.00007 1.82431 A1 1.92804 -0.00133 0.01178 -0.00544 0.00634 1.93438 A2 1.87405 0.00024 0.00512 -0.00632 -0.00117 1.87288 A3 1.89722 0.00043 -0.00716 0.00329 -0.00379 1.89343 A4 1.95837 0.00070 -0.00321 0.00165 -0.00160 1.95677 A5 1.89347 -0.00005 0.00146 -0.00047 0.00098 1.89445 A6 1.91190 0.00001 -0.00849 0.00749 -0.00094 1.91095 A7 2.07285 -0.00024 0.00005 0.00016 0.00042 2.07327 A8 2.10101 -0.00007 0.00200 -0.00184 0.00038 2.10139 A9 2.10849 0.00030 -0.00226 0.00142 -0.00063 2.10786 A10 2.15064 -0.00008 0.00283 -0.00031 0.00252 2.15316 A11 2.05537 -0.00000 -0.00186 0.00037 -0.00149 2.05388 A12 2.07679 0.00008 -0.00099 0.00013 -0.00086 2.07594 A13 2.10021 -0.00006 0.00008 0.00032 0.00040 2.10060 A14 2.10958 0.00001 0.00130 -0.00040 0.00090 2.11048 A15 2.07307 0.00005 -0.00128 0.00009 -0.00119 2.07188 A16 2.09718 0.00002 0.00071 -0.00045 0.00026 2.09744 A17 2.08923 -0.00002 -0.00050 0.00025 -0.00025 2.08898 A18 2.09677 0.00000 -0.00022 0.00020 -0.00001 2.09676 A19 2.09322 0.00001 -0.00058 0.00025 -0.00034 2.09288 A20 2.09468 0.00001 0.00037 -0.00025 0.00012 2.09480 A21 2.09528 -0.00002 0.00021 0.00001 0.00022 2.09550 A22 2.09408 -0.00006 -0.00031 0.00014 -0.00017 2.09390 A23 2.09611 0.00003 0.00022 0.00001 0.00022 2.09633 A24 2.09300 0.00002 0.00010 -0.00014 -0.00005 2.09295 A25 2.10474 0.00001 0.00111 -0.00034 0.00077 2.10551 A26 2.07488 -0.00004 -0.00044 -0.00025 -0.00069 2.07420 A27 2.10353 0.00003 -0.00067 0.00060 -0.00006 2.10347 A28 2.10827 -0.00081 -0.00810 0.00324 -0.00470 2.10357 A29 2.09619 0.00037 0.00800 -0.00353 0.00462 2.10081 A30 2.07829 0.00045 -0.00049 0.00045 0.00002 2.07831 A31 2.10383 -0.00015 0.00006 -0.00009 -0.00007 2.10376 A32 2.09160 0.00002 0.00091 0.00036 0.00127 2.09287 A33 2.08774 0.00013 -0.00091 -0.00030 -0.00120 2.08654 A34 2.09539 -0.00012 0.00059 -0.00050 0.00010 2.09549 A35 2.09010 0.00004 -0.00170 0.00084 -0.00086 2.08924 A36 2.09768 0.00007 0.00111 -0.00035 0.00076 2.09845 A37 2.08999 0.00003 -0.00049 -0.00001 -0.00048 2.08951 A38 2.09752 -0.00005 0.00091 -0.00041 0.00049 2.09801 A39 2.09568 0.00002 -0.00044 0.00043 -0.00001 2.09566 A40 2.09711 0.00002 0.00031 0.00023 0.00052 2.09764 A41 2.09417 0.00011 -0.00015 0.00084 0.00069 2.09487 A42 2.09190 -0.00014 -0.00015 -0.00107 -0.00122 2.09068 A43 2.10175 -0.00023 0.00003 -0.00008 -0.00008 2.10167 A44 2.08955 -0.00003 0.00221 -0.00093 0.00132 2.09087 A45 2.09189 0.00026 -0.00231 0.00102 -0.00125 2.09064 A46 1.87660 0.00005 -0.00056 -0.00017 -0.00073 1.87587 D1 1.34140 -0.00054 -0.02462 -0.00300 -0.02760 1.31380 D2 -1.75659 -0.00038 -0.03624 0.00385 -0.03241 -1.78899 D3 -2.80115 -0.00033 -0.01814 -0.00836 -0.02644 -2.82759 D4 0.38404 -0.00017 -0.02976 -0.00151 -0.03125 0.35280 D5 -0.73427 0.00005 -0.02898 -0.00122 -0.03023 -0.76450 D6 2.45092 0.00021 -0.04061 0.00563 -0.03504 2.41589 D7 -2.10247 0.00015 -0.01906 -0.00187 -0.02090 -2.12337 D8 1.07086 -0.00003 -0.01078 -0.00777 -0.01854 1.05231 D9 2.09017 0.00029 -0.03148 0.00876 -0.02269 2.06748 D10 -1.01968 0.00011 -0.02321 0.00287 -0.02034 -1.04002 D11 -0.02452 -0.00014 -0.01979 -0.00136 -0.02116 -0.04568 D12 -3.13437 -0.00032 -0.01151 -0.00725 -0.01881 3.13000 D13 -3.12858 0.00066 0.05176 0.00118 0.05292 -3.07566 D14 -1.00683 -0.00040 0.06785 -0.00881 0.05904 -0.94779 D15 1.09723 0.00000 0.06180 -0.00321 0.05860 1.15583 D16 0.48470 -0.00028 -0.06500 -0.00745 -0.07241 0.41229 D17 -2.68705 -0.00017 -0.06509 0.00036 -0.06469 -2.75174 D18 -2.70069 -0.00045 -0.05310 -0.01442 -0.06756 -2.76825 D19 0.41074 -0.00034 -0.05320 -0.00661 -0.05984 0.35091 D20 3.10737 0.00008 0.00232 0.00458 0.00691 3.11428 D21 -0.00641 0.00003 -0.00175 0.00403 0.00228 -0.00413 D22 -0.00372 -0.00003 0.00243 -0.00333 -0.00089 -0.00461 D23 -3.11750 -0.00007 -0.00164 -0.00387 -0.00552 -3.12302 D24 -3.12378 -0.00005 -0.00098 -0.00276 -0.00374 -3.12751 D25 0.02571 -0.00007 -0.00235 -0.00418 -0.00653 0.01918 D26 -0.01102 0.00005 -0.00101 0.00470 0.00369 -0.00733 D27 3.13846 0.00003 -0.00238 0.00328 0.00090 3.13936 D28 0.01416 -0.00001 -0.00237 0.00041 -0.00195 0.01220 D29 -3.12591 -0.00001 -0.00042 -0.00096 -0.00138 -3.12729 D30 3.12851 0.00004 0.00167 0.00094 0.00261 3.13112 D31 -0.01155 0.00004 0.00362 -0.00043 0.00319 -0.00837 D32 -0.00991 0.00002 0.00085 0.00119 0.00205 -0.00787 D33 3.13296 0.00002 0.00297 -0.00099 0.00198 3.13494 D34 3.13014 0.00002 -0.00111 0.00257 0.00147 3.13161 D35 -0.01017 0.00002 0.00101 0.00039 0.00140 -0.00877 D36 -0.00477 -0.00000 0.00058 0.00017 0.00074 -0.00403 D37 3.13834 -0.00002 0.00028 -0.00103 -0.00075 3.13759 D38 3.13554 0.00000 -0.00154 0.00235 0.00081 3.13635 D39 -0.00453 -0.00001 -0.00184 0.00116 -0.00068 -0.00521 D40 0.01530 -0.00003 -0.00048 -0.00315 -0.00363 0.01167 D41 -3.13431 -0.00001 0.00091 -0.00171 -0.00079 -3.13511 D42 -3.12781 -0.00002 -0.00019 -0.00196 -0.00214 -3.12995 D43 0.00576 0.00000 0.00121 -0.00052 0.00069 0.00646 D44 -3.10969 -0.00018 0.00840 -0.00711 0.00118 -3.10851 D45 0.02605 -0.00018 0.01520 -0.01268 0.00244 0.02850 D46 0.00048 -0.00001 0.00028 -0.00135 -0.00106 -0.00058 D47 3.13623 -0.00000 0.00709 -0.00692 0.00020 3.13643 D48 3.10876 0.00013 -0.00810 0.00651 -0.00173 3.10703 D49 -0.03120 0.00021 -0.00181 0.00280 0.00090 -0.03030 D50 -0.00164 -0.00002 -0.00001 0.00067 0.00068 -0.00096 D51 3.14159 0.00006 0.00628 -0.00305 0.00331 -3.13829 D52 -0.00019 0.00003 0.00039 0.00057 0.00094 0.00075 D53 3.13786 -0.00001 0.00225 -0.00117 0.00108 3.13894 D54 -3.13595 0.00002 -0.00641 0.00611 -0.00032 -3.13628 D55 0.00210 -0.00001 -0.00455 0.00438 -0.00018 0.00192 D56 0.00104 -0.00002 -0.00136 0.00092 -0.00043 0.00061 D57 3.14133 -0.00004 -0.00474 0.00231 -0.00242 3.13892 D58 -3.13700 0.00001 -0.00322 0.00266 -0.00057 -3.13756 D59 0.00330 -0.00000 -0.00660 0.00405 -0.00256 0.00074 D60 -0.00219 -0.00000 0.00163 -0.00160 0.00005 -0.00215 D61 -3.14060 -0.00002 -0.00331 0.00250 -0.00081 -3.14141 D62 3.14070 0.00001 0.00501 -0.00299 0.00203 -3.14045 D63 0.00229 -0.00001 0.00007 0.00111 0.00118 0.00347 D64 0.00250 0.00003 -0.00095 0.00081 -0.00018 0.00233 D65 -3.14073 -0.00005 -0.00731 0.00453 -0.00280 3.13965 D66 3.14091 0.00004 0.00398 -0.00329 0.00068 -3.14159 D67 -0.00232 -0.00004 -0.00238 0.00043 -0.00194 -0.00426 Item Value Threshold Converged? Maximum Force 0.001333 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.361990 0.001800 NO RMS Displacement 0.073344 0.001200 NO Predicted change in Energy=-7.730787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314086 0.093011 -0.215724 2 6 0 0.078143 0.167369 1.298691 3 6 0 1.254504 0.069070 2.216438 4 6 0 2.561677 0.385990 1.829106 5 6 0 3.605466 0.302873 2.744150 6 6 0 3.359742 -0.110540 4.049509 7 6 0 2.062165 -0.433351 4.443908 8 6 0 1.018103 -0.337350 3.536285 9 1 0 0.006553 -0.579968 3.834570 10 1 0 1.867781 -0.759158 5.458457 11 1 0 4.175753 -0.180339 4.758696 12 1 0 4.610623 0.563410 2.436426 13 1 0 2.777794 0.719471 0.823571 14 8 0 -1.050322 0.263298 1.741730 15 6 0 0.603905 -1.337061 -0.648818 16 6 0 1.796166 -1.652123 -1.299938 17 6 0 2.044611 -2.953259 -1.731445 18 6 0 1.100531 -3.950926 -1.515502 19 6 0 -0.094274 -3.643028 -0.866737 20 6 0 -0.340600 -2.345507 -0.435029 21 1 0 -1.272074 -2.113069 0.066846 22 1 0 -0.833330 -4.416614 -0.695719 23 1 0 1.290239 -4.962978 -1.852276 24 1 0 2.974426 -3.182529 -2.238136 25 1 0 2.535865 -0.879701 -1.477043 26 8 0 -0.846786 0.621752 -0.852307 27 1 0 -0.726417 0.521045 -1.804846 28 1 0 1.180277 0.713565 -0.462639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534488 0.000000 3 C 2.607753 1.495241 0.000000 4 C 3.052677 2.548936 1.399702 0.000000 5 C 4.431487 3.814409 2.420778 1.390579 0.000000 6 C 5.244967 4.291052 2.797220 2.411149 1.391134 7 C 5.004499 3.766908 2.422058 2.785322 2.411012 8 C 3.841670 2.478929 1.401092 2.412530 2.780614 9 H 4.117324 2.644677 2.144057 3.388748 3.862719 10 H 5.944450 4.622218 3.401875 3.868467 3.393364 11 H 6.303337 5.374285 3.880590 3.392413 2.148748 12 H 5.071036 4.689846 3.399456 2.144410 1.083011 13 H 2.746351 2.796188 2.164142 1.081211 2.132421 14 O 2.392119 1.216108 2.361206 3.615138 4.762643 15 C 1.522061 2.516451 3.257327 3.597483 4.817778 16 C 2.533292 3.607634 3.952316 3.811933 4.842543 17 C 3.817314 4.773577 5.034335 4.908714 5.750619 18 C 4.319877 5.091691 5.487391 5.668350 6.520287 19 C 3.814257 4.386106 5.010473 5.527624 6.503592 20 C 2.534379 3.081506 3.924898 4.583732 5.717739 21 H 2.731764 2.922486 3.970651 4.903927 6.065898 22 H 4.677999 5.081472 5.741174 6.400455 7.335473 23 H 5.403165 6.141517 6.471261 6.616690 7.363192 24 H 4.679393 5.667399 5.777046 5.426523 6.113052 25 H 2.733750 3.852460 4.022916 3.540235 4.512316 26 O 1.425632 2.385110 3.760062 4.343176 5.732253 27 H 1.947092 3.225577 4.505447 4.902592 6.285394 28 H 1.093774 2.148328 2.756508 2.695861 4.041498 6 7 8 9 10 6 C 0.000000 7 C 1.394082 0.000000 8 C 2.407928 1.386745 0.000000 9 H 3.392704 2.149029 1.082159 0.000000 10 H 2.152159 1.083164 2.143506 2.476547 0.000000 11 H 1.083370 2.151828 3.389646 4.289049 2.480208 12 H 2.149638 3.393840 3.863581 4.945662 4.290109 13 H 3.381458 3.866260 3.401794 4.293534 4.949408 14 O 4.991419 4.180270 2.803495 2.491598 4.834749 15 C 5.583303 5.373925 4.322739 4.585934 6.263398 16 C 5.782545 5.877748 5.071791 5.542147 6.817508 17 C 6.574957 6.669724 5.970400 6.384882 7.519311 18 C 7.128952 6.986604 6.211705 6.417431 7.707928 19 C 6.969804 6.569261 5.617071 5.612022 7.223187 20 C 6.228860 5.764863 4.652967 4.633263 6.490503 21 H 6.428487 5.753022 4.520519 4.263922 6.384452 22 H 7.657762 7.118008 6.162634 5.995730 7.651592 23 H 7.915811 7.794569 7.106833 7.293754 8.452956 24 H 7.008571 7.282850 6.728015 7.242883 8.144626 25 H 5.640316 5.956616 5.266043 5.890712 6.968646 26 O 6.500687 6.133932 4.863890 4.913159 7.007247 27 H 7.167222 6.908979 5.684002 5.792451 7.818206 28 H 5.078258 5.115403 4.137888 4.638627 6.140110 11 12 13 14 15 11 H 0.000000 12 H 2.476935 0.000000 13 H 4.271903 2.446410 0.000000 14 O 6.050682 5.711301 3.963026 0.000000 15 C 6.583108 5.402250 3.335123 3.318483 0.000000 16 C 6.673502 5.175922 3.331267 4.585092 1.394528 17 C 7.372434 6.026817 4.533720 5.655775 2.420705 18 C 7.939766 6.951094 5.486081 5.744163 2.798226 19 C 7.865675 7.123275 5.489746 4.793485 2.419179 20 C 7.215274 6.420410 4.550005 3.471001 1.398127 21 H 7.444979 6.883645 4.999734 2.915738 2.152594 22 H 8.531564 8.015459 6.459708 5.281081 3.398749 23 H 8.654755 7.743312 6.454704 6.760847 3.881577 24 H 7.707917 6.209728 4.963700 6.626586 3.398684 25 H 6.485583 4.658587 2.812242 4.952542 2.151186 26 O 7.573150 6.372007 3.994457 2.626583 2.445988 27 H 8.222122 6.817197 4.384911 3.570651 2.560999 28 H 6.085580 4.493818 2.050959 3.168209 2.138208 16 17 18 19 20 16 C 0.000000 17 C 1.393154 0.000000 18 C 2.411404 1.390416 0.000000 19 C 2.779411 2.407972 1.394008 0.000000 20 C 2.407201 2.781958 2.412810 1.389463 0.000000 21 H 3.390378 3.865252 3.392757 2.144659 1.083305 22 H 3.862866 3.390675 2.151448 1.083461 2.144814 23 H 3.394525 2.150034 1.083353 2.151843 3.394021 24 H 2.147244 1.083446 2.150375 3.392597 3.865385 25 H 1.084047 2.146089 3.390293 3.863428 3.392408 26 O 3.515121 4.681214 5.014106 4.330685 3.038910 27 H 3.367643 4.444634 4.839420 4.314992 3.200372 28 H 2.583964 3.975241 4.782505 4.557156 3.416395 21 22 23 24 25 21 H 0.000000 22 H 2.465831 0.000000 23 H 4.286077 2.479048 0.000000 24 H 4.948681 4.289641 2.481003 0.000000 25 H 4.290126 4.946887 4.285503 2.464674 0.000000 26 O 2.916326 5.040817 6.062674 5.567291 3.753262 27 H 3.277123 5.061825 5.843258 5.253612 3.565392 28 H 3.779449 5.516129 5.845197 4.642296 2.324894 26 27 28 26 O 0.000000 27 H 0.965382 0.000000 28 H 2.066217 2.339672 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670924 1.214208 0.899301 2 6 0 -0.556465 1.422287 0.002154 3 6 0 -1.637252 0.389043 0.009469 4 6 0 -1.857188 -0.487380 1.078430 5 6 0 -2.902210 -1.403632 1.032388 6 6 0 -3.729066 -1.465654 -0.084623 7 6 0 -3.515271 -0.600592 -1.156736 8 6 0 -2.482253 0.323194 -1.106191 9 1 0 -2.312047 1.002955 -1.930826 10 1 0 -4.154827 -0.648617 -2.029608 11 1 0 -4.538680 -2.184632 -0.120486 12 1 0 -3.070766 -2.067652 1.871185 13 1 0 -1.235299 -0.452816 1.962216 14 8 0 -0.626229 2.390457 -0.730443 15 6 0 1.597805 0.159190 0.312364 16 6 0 1.922098 -0.983897 1.042359 17 6 0 2.801364 -1.930680 0.521424 18 6 0 3.364781 -1.740792 -0.735461 19 6 0 3.046505 -0.599727 -1.470258 20 6 0 2.168077 0.343234 -0.950837 21 1 0 1.926683 1.228491 -1.526683 22 1 0 3.482529 -0.446825 -2.450254 23 1 0 4.050723 -2.474312 -1.141769 24 1 0 3.045840 -2.812665 1.101243 25 1 0 1.491496 -1.137886 2.025226 26 8 0 1.315380 2.478462 1.036291 27 1 0 2.120582 2.339291 1.550338 28 1 0 0.329454 0.870515 1.879921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8229031 0.3680900 0.3144925 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.8376250197 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.45D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999909 -0.011456 -0.006442 -0.002881 Ang= -1.54 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= 14335788. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1079. Iteration 1 A*A^-1 deviation from orthogonality is 5.60D-15 for 1443 256. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1079. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-13 for 1540 1488. Error on total polarization charges = 0.01748 SCF Done: E(RB3LYP) = -691.370123590 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000504908 0.001198449 -0.001393794 2 6 0.000591028 -0.000594076 0.001222716 3 6 -0.000263888 -0.000092183 -0.000309863 4 6 -0.000095306 -0.000128236 -0.000089853 5 6 0.000056493 -0.000007152 -0.000030457 6 6 -0.000014315 0.000000940 -0.000000608 7 6 -0.000069812 -0.000061735 -0.000085873 8 6 0.000103764 0.000145864 0.000347839 9 1 -0.000013868 -0.000046680 -0.000054285 10 1 0.000013675 0.000019349 0.000012793 11 1 -0.000000484 0.000011614 0.000005375 12 1 0.000002748 -0.000023993 -0.000006203 13 1 -0.000030701 0.000064846 0.000023830 14 8 -0.000102430 -0.000050598 -0.000413257 15 6 0.000203508 -0.000203602 0.000061317 16 6 0.000135930 -0.000485837 0.000103189 17 6 0.000324899 0.000447802 0.000107905 18 6 -0.000440691 -0.000007099 0.000086969 19 6 0.000237130 -0.000193936 -0.000132737 20 6 0.000003460 0.000124293 0.000376881 21 1 -0.000107508 0.000229010 0.000015019 22 1 -0.000030688 0.000029908 0.000009194 23 1 0.000107713 -0.000011585 0.000034837 24 1 -0.000069655 -0.000075439 -0.000059818 25 1 -0.000070096 0.000232601 -0.000074936 26 8 0.000250175 -0.000281528 0.000300277 27 1 -0.000018025 0.000111362 -0.000000910 28 1 -0.000198148 -0.000352360 -0.000055545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393794 RMS 0.000310877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001324230 RMS 0.000206048 Search for a local minimum. Step number 13 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 11 12 13 DE= -7.43D-05 DEPred=-7.73D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 2.2591D+00 5.6807D-01 Trust test= 9.61D-01 RLast= 1.89D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 0 1 0 -1 -1 0 Eigenvalues --- 0.00087 0.00359 0.00584 0.01254 0.01685 Eigenvalues --- 0.01770 0.02092 0.02137 0.02163 0.02170 Eigenvalues --- 0.02177 0.02182 0.02186 0.02191 0.02193 Eigenvalues --- 0.02196 0.02204 0.02206 0.02209 0.02210 Eigenvalues --- 0.02227 0.02300 0.03892 0.06734 0.06965 Eigenvalues --- 0.08452 0.15541 0.15955 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16023 0.16039 Eigenvalues --- 0.16093 0.16122 0.20121 0.21664 0.22000 Eigenvalues --- 0.22002 0.22020 0.23031 0.23522 0.24372 Eigenvalues --- 0.24804 0.25369 0.27863 0.28298 0.31486 Eigenvalues --- 0.33348 0.34359 0.35344 0.35581 0.35586 Eigenvalues --- 0.35589 0.35610 0.35616 0.35635 0.35701 Eigenvalues --- 0.35751 0.35806 0.38705 0.41713 0.42357 Eigenvalues --- 0.42498 0.42893 0.44203 0.45693 0.46269 Eigenvalues --- 0.46389 0.46758 0.47033 0.47262 0.47691 Eigenvalues --- 0.47850 0.54373 0.97131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.31259241D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42931 -0.91217 0.34758 0.21381 0.19403 RFO-DIIS coefs: -0.28709 0.01864 -0.00435 0.00024 Iteration 1 RMS(Cart)= 0.03110504 RMS(Int)= 0.00025322 Iteration 2 RMS(Cart)= 0.00043880 RMS(Int)= 0.00001030 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89976 0.00057 0.00115 0.00129 0.00244 2.90220 R2 2.87628 -0.00018 0.00056 -0.00083 -0.00028 2.87600 R3 2.69405 -0.00039 -0.00008 -0.00101 -0.00109 2.69296 R4 2.06693 -0.00034 -0.00016 -0.00053 -0.00069 2.06625 R5 2.82560 -0.00036 -0.00025 -0.00067 -0.00092 2.82467 R6 2.29811 -0.00006 0.00006 -0.00012 -0.00006 2.29805 R7 2.64505 -0.00009 -0.00025 -0.00000 -0.00026 2.64480 R8 2.64768 0.00017 0.00006 0.00031 0.00037 2.64805 R9 2.62781 0.00004 -0.00005 0.00009 0.00004 2.62785 R10 2.04319 -0.00001 -0.00008 0.00009 0.00002 2.04321 R11 2.62886 0.00004 -0.00003 0.00014 0.00011 2.62897 R12 2.04659 -0.00000 0.00002 -0.00002 -0.00000 2.04659 R13 2.63443 0.00001 0.00011 -0.00009 0.00002 2.63446 R14 2.04727 0.00000 -0.00000 0.00002 0.00002 2.04729 R15 2.62057 -0.00011 -0.00008 -0.00008 -0.00016 2.62041 R16 2.04688 0.00001 -0.00001 0.00004 0.00002 2.04691 R17 2.04498 0.00001 -0.00007 0.00008 0.00002 2.04500 R18 2.63528 -0.00003 0.00029 -0.00021 0.00009 2.63536 R19 2.64208 -0.00021 -0.00028 -0.00013 -0.00042 2.64166 R20 2.63268 -0.00027 -0.00020 -0.00040 -0.00060 2.63208 R21 2.04855 0.00013 -0.00022 0.00046 0.00024 2.04879 R22 2.62751 0.00030 0.00021 0.00051 0.00073 2.62823 R23 2.04742 -0.00002 0.00000 -0.00005 -0.00005 2.04737 R24 2.63429 -0.00009 -0.00010 -0.00029 -0.00039 2.63391 R25 2.04724 0.00002 0.00002 0.00001 0.00004 2.04728 R26 2.62570 0.00009 -0.00016 0.00048 0.00032 2.62603 R27 2.04744 0.00000 -0.00001 0.00002 0.00002 2.04746 R28 2.04715 0.00015 -0.00022 0.00063 0.00042 2.04757 R29 1.82431 -0.00001 -0.00019 0.00019 -0.00001 1.82430 A1 1.93438 -0.00132 -0.00152 -0.00386 -0.00538 1.92900 A2 1.87288 0.00022 -0.00117 0.00173 0.00055 1.87343 A3 1.89343 0.00051 0.00045 0.00158 0.00203 1.89546 A4 1.95677 0.00068 0.00064 0.00032 0.00095 1.95772 A5 1.89445 0.00005 0.00002 0.00039 0.00042 1.89487 A6 1.91095 -0.00013 0.00161 -0.00009 0.00152 1.91247 A7 2.07327 0.00023 0.00089 -0.00010 0.00079 2.07406 A8 2.10139 -0.00060 -0.00104 -0.00122 -0.00227 2.09912 A9 2.10786 0.00037 0.00020 0.00126 0.00145 2.10932 A10 2.15316 -0.00012 0.00014 -0.00104 -0.00090 2.15226 A11 2.05388 0.00011 -0.00007 0.00097 0.00091 2.05479 A12 2.07594 0.00001 -0.00007 0.00008 0.00001 2.07595 A13 2.10060 -0.00001 0.00016 -0.00010 0.00007 2.10067 A14 2.11048 -0.00001 -0.00024 0.00002 -0.00021 2.11026 A15 2.07188 0.00002 0.00006 0.00008 0.00014 2.07202 A16 2.09744 -0.00001 -0.00008 -0.00000 -0.00008 2.09736 A17 2.08898 0.00002 0.00005 0.00003 0.00008 2.08906 A18 2.09676 -0.00000 0.00003 -0.00002 0.00000 2.09676 A19 2.09288 0.00003 -0.00000 0.00006 0.00006 2.09294 A20 2.09480 -0.00000 -0.00006 0.00005 -0.00001 2.09479 A21 2.09550 -0.00002 0.00006 -0.00011 -0.00005 2.09545 A22 2.09390 -0.00001 -0.00004 0.00003 -0.00001 2.09389 A23 2.09633 -0.00000 0.00008 -0.00016 -0.00008 2.09625 A24 2.09295 0.00002 -0.00004 0.00013 0.00009 2.09304 A25 2.10551 0.00000 0.00004 -0.00009 -0.00005 2.10546 A26 2.07420 -0.00005 -0.00027 -0.00002 -0.00030 2.07390 A27 2.10347 0.00005 0.00023 0.00009 0.00033 2.10379 A28 2.10357 0.00023 0.00168 -0.00024 0.00145 2.10502 A29 2.10081 -0.00051 -0.00151 -0.00062 -0.00213 2.09869 A30 2.07831 0.00029 -0.00005 0.00082 0.00077 2.07908 A31 2.10376 -0.00008 0.00013 -0.00051 -0.00038 2.10339 A32 2.09287 -0.00013 -0.00007 -0.00048 -0.00055 2.09232 A33 2.08654 0.00020 -0.00007 0.00099 0.00092 2.08746 A34 2.09549 -0.00011 -0.00030 0.00006 -0.00024 2.09525 A35 2.08924 0.00016 0.00047 0.00025 0.00072 2.08997 A36 2.09845 -0.00005 -0.00017 -0.00031 -0.00049 2.09796 A37 2.08951 0.00012 0.00021 0.00030 0.00050 2.09001 A38 2.09801 -0.00014 -0.00024 -0.00045 -0.00070 2.09732 A39 2.09566 0.00002 0.00004 0.00016 0.00019 2.09586 A40 2.09764 -0.00007 -0.00007 -0.00027 -0.00034 2.09729 A41 2.09487 0.00008 0.00025 0.00022 0.00047 2.09534 A42 2.09068 -0.00002 -0.00019 0.00006 -0.00013 2.09055 A43 2.10167 -0.00015 0.00008 -0.00040 -0.00032 2.10135 A44 2.09087 -0.00012 -0.00023 -0.00073 -0.00096 2.08991 A45 2.09064 0.00028 0.00015 0.00112 0.00127 2.09191 A46 1.87587 0.00011 -0.00076 0.00153 0.00078 1.87665 D1 1.31380 -0.00036 -0.01138 -0.00146 -0.01284 1.30096 D2 -1.78899 -0.00027 -0.01221 0.00006 -0.01215 -1.80114 D3 -2.82759 -0.00019 -0.01229 -0.00231 -0.01461 -2.84220 D4 0.35280 -0.00010 -0.01312 -0.00079 -0.01391 0.33889 D5 -0.76450 0.00005 -0.01079 -0.00063 -0.01142 -0.77592 D6 2.41589 0.00014 -0.01162 0.00089 -0.01073 2.40516 D7 -2.12337 0.00002 -0.02892 -0.00072 -0.02965 -2.15302 D8 1.05231 -0.00013 -0.03386 0.00056 -0.03329 1.01902 D9 2.06748 0.00019 -0.02681 -0.00048 -0.02730 2.04018 D10 -1.04002 0.00004 -0.03175 0.00081 -0.03094 -1.07096 D11 -0.04568 -0.00012 -0.02925 -0.00084 -0.03010 -0.07578 D12 3.13000 -0.00026 -0.03419 0.00045 -0.03374 3.09627 D13 -3.07566 0.00052 0.00362 0.00020 0.00382 -3.07184 D14 -0.94779 -0.00056 0.00133 -0.00325 -0.00191 -0.94971 D15 1.15583 -0.00014 0.00288 -0.00260 0.00028 1.15610 D16 0.41229 -0.00006 -0.00558 -0.00044 -0.00602 0.40627 D17 -2.75174 -0.00003 -0.00491 0.00008 -0.00483 -2.75657 D18 -2.76825 -0.00017 -0.00479 -0.00202 -0.00681 -2.77506 D19 0.35091 -0.00014 -0.00412 -0.00150 -0.00562 0.34529 D20 3.11428 0.00006 0.00128 0.00199 0.00326 3.11754 D21 -0.00413 0.00006 0.00171 0.00183 0.00353 -0.00060 D22 -0.00461 0.00003 0.00060 0.00145 0.00205 -0.00256 D23 -3.12302 0.00002 0.00103 0.00129 0.00232 -3.12070 D24 -3.12751 -0.00005 -0.00049 -0.00248 -0.00298 -3.13049 D25 0.01918 -0.00001 -0.00101 0.00087 -0.00014 0.01904 D26 -0.00733 -0.00002 0.00014 -0.00199 -0.00185 -0.00919 D27 3.13936 0.00002 -0.00038 0.00136 0.00098 3.14034 D28 0.01220 -0.00002 -0.00072 -0.00046 -0.00118 0.01102 D29 -3.12729 -0.00002 -0.00045 -0.00068 -0.00114 -3.12842 D30 3.13112 -0.00002 -0.00115 -0.00030 -0.00145 3.12967 D31 -0.00837 -0.00002 -0.00088 -0.00053 -0.00141 -0.00978 D32 -0.00787 0.00001 0.00010 -0.00002 0.00008 -0.00779 D33 3.13494 0.00001 0.00036 -0.00014 0.00021 3.13515 D34 3.13161 0.00001 -0.00017 0.00021 0.00004 3.13165 D35 -0.00877 0.00001 0.00008 0.00009 0.00017 -0.00860 D36 -0.00403 -0.00000 0.00064 -0.00052 0.00012 -0.00391 D37 3.13759 0.00000 0.00026 -0.00004 0.00021 3.13781 D38 3.13635 -0.00000 0.00038 -0.00040 -0.00001 3.13634 D39 -0.00521 0.00000 0.00000 0.00008 0.00008 -0.00513 D40 0.01167 0.00001 -0.00076 0.00154 0.00078 0.01245 D41 -3.13511 -0.00004 -0.00024 -0.00187 -0.00211 -3.13721 D42 -3.12995 0.00001 -0.00038 0.00107 0.00069 -3.12927 D43 0.00646 -0.00004 0.00014 -0.00234 -0.00220 0.00426 D44 -3.10851 -0.00012 -0.00469 0.00096 -0.00367 -3.11218 D45 0.02850 -0.00016 -0.00656 0.00058 -0.00594 0.02256 D46 -0.00058 0.00001 0.00022 -0.00033 -0.00012 -0.00070 D47 3.13643 -0.00003 -0.00166 -0.00072 -0.00239 3.13404 D48 3.10703 0.00012 0.00454 -0.00098 0.00363 3.11066 D49 -0.03030 0.00014 0.00518 -0.00013 0.00510 -0.02520 D50 -0.00096 -0.00002 -0.00028 0.00031 0.00002 -0.00094 D51 -3.13829 -0.00000 0.00037 0.00115 0.00150 -3.13679 D52 0.00075 0.00000 -0.00040 0.00016 -0.00024 0.00051 D53 3.13894 -0.00003 -0.00090 -0.00028 -0.00118 3.13776 D54 -3.13628 0.00004 0.00147 0.00054 0.00203 -3.13425 D55 0.00192 0.00001 0.00098 0.00010 0.00109 0.00301 D56 0.00061 -0.00000 0.00065 0.00005 0.00069 0.00130 D57 3.13892 0.00002 0.00107 0.00016 0.00122 3.14014 D58 -3.13756 0.00003 0.00114 0.00049 0.00163 -3.13593 D59 0.00074 0.00006 0.00156 0.00060 0.00217 0.00291 D60 -0.00215 -0.00001 -0.00071 -0.00007 -0.00079 -0.00294 D61 -3.14141 -0.00000 0.00068 -0.00141 -0.00072 3.14106 D62 -3.14045 -0.00003 -0.00114 -0.00018 -0.00132 3.14141 D63 0.00347 -0.00003 0.00026 -0.00152 -0.00125 0.00222 D64 0.00233 0.00002 0.00053 -0.00011 0.00043 0.00276 D65 3.13965 -0.00000 -0.00011 -0.00096 -0.00105 3.13861 D66 -3.14159 0.00001 -0.00086 0.00123 0.00036 -3.14123 D67 -0.00426 -0.00001 -0.00150 0.00038 -0.00112 -0.00538 Item Value Threshold Converged? Maximum Force 0.001324 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.146576 0.001800 NO RMS Displacement 0.031175 0.001200 NO Predicted change in Energy=-8.005890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313869 0.106224 -0.225909 2 6 0 0.074696 0.178311 1.289420 3 6 0 1.246919 0.068098 2.210307 4 6 0 2.558251 0.369115 1.824842 5 6 0 3.599917 0.272263 2.740984 6 6 0 3.347297 -0.137924 4.046107 7 6 0 2.045168 -0.443735 4.439098 8 6 0 1.003529 -0.334220 3.530350 9 1 0 -0.011288 -0.565377 3.826664 10 1 0 1.845495 -0.766776 5.453516 11 1 0 4.161510 -0.218293 4.756256 12 1 0 4.608754 0.519580 2.434404 13 1 0 2.779423 0.701032 0.819879 14 8 0 -1.055044 0.281364 1.727486 15 6 0 0.610248 -1.324496 -0.651845 16 6 0 1.789012 -1.633806 -1.329842 17 6 0 2.042229 -2.937546 -1.749535 18 6 0 1.116387 -3.943539 -1.494346 19 6 0 -0.064880 -3.641253 -0.819129 20 6 0 -0.315867 -2.340634 -0.399033 21 1 0 -1.237067 -2.110673 0.123018 22 1 0 -0.789789 -4.421009 -0.618154 23 1 0 1.310774 -4.958003 -1.821108 24 1 0 2.960453 -3.163231 -2.278430 25 1 0 2.512598 -0.853894 -1.538627 26 8 0 -0.848458 0.627603 -0.864613 27 1 0 -0.727540 0.525110 -1.816890 28 1 0 1.178011 0.729062 -0.472644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535780 0.000000 3 C 2.609058 1.494753 0.000000 4 C 3.051548 2.547769 1.399566 0.000000 5 C 4.430365 3.813534 2.420723 1.390598 0.000000 6 C 5.245133 4.290600 2.797176 2.411162 1.391193 7 C 5.006210 3.766984 2.422123 2.785374 2.411117 8 C 3.844359 2.479352 1.401289 2.412592 2.780675 9 H 4.120695 2.645388 2.144058 3.388672 3.862789 10 H 5.946753 4.622620 3.402016 3.868533 3.393439 11 H 6.303303 5.373853 3.880557 3.392444 2.148803 12 H 5.068942 4.688831 3.399411 2.144474 1.083010 13 H 2.743434 2.794504 2.163900 1.081220 2.132532 14 O 2.391725 1.216074 2.361701 3.615671 4.764023 15 C 1.521913 2.512718 3.246010 3.577291 4.795731 16 C 2.534249 3.617067 3.965223 3.815161 4.846039 17 C 3.817486 4.776504 5.034557 4.896577 5.735331 18 C 4.318975 5.081743 5.462117 5.629828 6.471392 19 C 3.812996 4.365149 4.965640 5.473066 6.435895 20 C 2.532519 3.057531 3.879813 4.533091 5.658648 21 H 2.727963 2.884556 3.908197 4.842520 5.994042 22 H 4.676297 5.053703 5.683350 6.334264 7.251216 23 H 5.402303 6.130660 6.443453 6.574751 7.308115 24 H 4.680448 5.676535 5.790203 5.429188 6.116048 25 H 2.734861 3.873843 4.062822 3.579212 4.556924 26 O 1.425056 2.386197 3.762816 4.348063 5.737128 27 H 1.947105 3.226920 4.508399 4.907440 6.290073 28 H 1.093411 2.150697 2.764028 2.704269 4.049901 6 7 8 9 10 6 C 0.000000 7 C 1.394095 0.000000 8 C 2.407860 1.386661 0.000000 9 H 3.392781 2.149158 1.082168 0.000000 10 H 2.152130 1.083176 2.143497 2.476863 0.000000 11 H 1.083381 2.151817 3.389563 4.289155 2.480107 12 H 2.149692 3.393928 3.863641 4.945736 4.290146 13 H 3.381549 3.866311 3.401793 4.293322 4.949472 14 O 4.993237 4.182095 2.804814 2.492578 4.836840 15 C 5.565082 5.362129 4.315793 4.584715 6.253984 16 C 5.793681 5.895977 5.091893 5.565265 6.838777 17 C 6.567386 6.672202 5.977741 6.398290 7.525616 18 C 7.082110 6.951044 6.187688 6.402873 7.674386 19 C 6.898318 6.505795 5.567398 5.572009 7.159485 20 C 6.166845 5.707909 4.605057 4.593563 6.434349 21 H 6.348131 5.672768 4.448142 4.196126 6.302575 22 H 7.564102 7.030754 6.093268 5.935350 7.560643 23 H 7.861603 7.752944 7.078974 7.276012 8.412637 24 H 7.021532 7.304696 6.750910 7.269957 8.171237 25 H 5.691976 6.009984 5.314309 5.936295 7.024434 26 O 6.504273 6.135975 4.865250 4.912447 7.008597 27 H 7.170680 6.911147 5.685773 5.792399 7.819737 28 H 5.086903 5.123731 4.145476 4.644788 6.148369 11 12 13 14 15 11 H 0.000000 12 H 2.476991 0.000000 13 H 4.272047 2.446644 0.000000 14 O 6.052730 5.712713 3.962702 0.000000 15 C 6.563742 5.377136 3.312711 3.318614 0.000000 16 C 6.683788 5.172771 3.324708 4.593886 1.394574 17 C 7.362813 6.003675 4.514930 5.660756 2.420211 18 C 7.887982 6.895733 5.449162 5.739784 2.797386 19 C 7.788707 7.052720 5.443514 4.780439 2.418914 20 C 7.150402 6.360903 4.507582 3.455914 1.397906 21 H 7.361565 6.814276 4.952120 2.886052 2.151990 22 H 8.429857 7.929175 6.406444 5.261626 3.398476 23 H 8.593793 7.680493 6.415327 6.755782 3.880759 24 H 7.720234 6.204095 4.956291 6.636025 3.398557 25 H 6.538230 4.697369 2.837524 4.968337 2.150996 26 O 7.576905 6.377802 4.000554 2.623269 2.446177 27 H 8.225674 6.822724 4.391160 3.567811 2.562821 28 H 6.094272 4.501646 2.058136 3.166629 2.138122 16 17 18 19 20 16 C 0.000000 17 C 1.392839 0.000000 18 C 2.411297 1.390800 0.000000 19 C 2.779854 2.408478 1.393803 0.000000 20 C 2.407598 2.782225 2.412544 1.389635 0.000000 21 H 3.390481 3.865741 3.393229 2.145771 1.083526 22 H 3.863318 3.391315 2.151558 1.083469 2.144896 23 H 3.394163 2.149976 1.083374 2.151794 3.393948 24 H 2.147379 1.083420 2.150406 3.392743 3.865627 25 H 1.084173 2.146471 3.390763 3.863993 3.392534 26 O 3.505233 4.674339 5.015228 4.340414 3.051368 27 H 3.351293 4.434652 4.844886 4.335116 3.223706 28 H 2.586745 3.977604 4.783395 4.556806 3.414692 21 22 23 24 25 21 H 0.000000 22 H 2.467194 0.000000 23 H 4.287004 2.479481 0.000000 24 H 4.949142 4.289853 2.480280 0.000000 25 H 4.289586 4.947459 4.285778 2.465953 0.000000 26 O 2.936765 5.054965 6.064335 5.556718 3.734411 27 H 3.312132 5.089690 5.849725 5.236237 3.532361 28 H 3.775117 5.515129 5.846254 4.646279 2.328774 26 27 28 26 O 0.000000 27 H 0.965379 0.000000 28 H 2.066521 2.340879 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677533 1.232070 0.893639 2 6 0 -0.555252 1.429664 -0.000686 3 6 0 -1.630389 0.391322 0.013965 4 6 0 -1.837040 -0.486197 1.084498 5 6 0 -2.875033 -1.410743 1.045139 6 6 0 -3.708866 -1.478884 -0.066390 7 6 0 -3.509124 -0.611821 -1.139612 8 6 0 -2.483082 0.319920 -1.095733 9 1 0 -2.322301 1.000116 -1.921911 10 1 0 -4.154319 -0.664557 -2.008066 11 1 0 -4.513102 -2.204127 -0.097063 12 1 0 -3.032722 -2.076382 1.884764 13 1 0 -1.210260 -0.445944 1.964590 14 8 0 -0.630336 2.394855 -0.736624 15 6 0 1.594154 0.166045 0.310872 16 6 0 1.949344 -0.953398 1.062886 17 6 0 2.816169 -1.910339 0.540507 18 6 0 3.335744 -1.754279 -0.740123 19 6 0 2.986820 -0.636843 -1.496611 20 6 0 2.120403 0.316455 -0.975432 21 1 0 1.854700 1.184616 -1.566810 22 1 0 3.389070 -0.510057 -2.494622 23 1 0 4.011191 -2.496743 -1.147820 24 1 0 3.086573 -2.773414 1.136983 25 1 0 1.553978 -1.078821 2.064576 26 8 0 1.326577 2.495623 1.007473 27 1 0 2.136027 2.361837 1.516244 28 1 0 0.342960 0.901800 1.880822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8173457 0.3711476 0.3165111 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.6315055011 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.49D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999984 0.004777 -0.003058 -0.000470 Ang= 0.65 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= 14296467. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2179. Iteration 1 A*A^-1 deviation from orthogonality is 4.78D-15 for 2179 1941. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2179. Iteration 1 A^-1*A deviation from orthogonality is 8.41D-15 for 1991 1955. Error on total polarization charges = 0.01745 SCF Done: E(RB3LYP) = -691.370159616 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295718 0.000464283 -0.000561965 2 6 0.000334745 -0.000054644 0.000396287 3 6 -0.000198944 -0.000000993 -0.000087371 4 6 0.000011269 -0.000088490 -0.000084924 5 6 0.000011974 0.000029721 0.000007080 6 6 0.000008423 0.000007651 -0.000035368 7 6 -0.000045057 0.000016027 -0.000031542 8 6 0.000042925 -0.000045364 0.000045213 9 1 -0.000016213 0.000016427 -0.000010323 10 1 0.000007127 0.000022044 0.000005101 11 1 -0.000000533 -0.000001821 -0.000004443 12 1 -0.000001663 -0.000002359 0.000001040 13 1 -0.000021842 -0.000034461 -0.000032979 14 8 -0.000094826 -0.000066106 -0.000072156 15 6 0.000037625 -0.000172517 0.000177645 16 6 0.000020337 -0.000139019 0.000014778 17 6 0.000092930 0.000146035 0.000002390 18 6 -0.000146946 0.000024273 0.000036461 19 6 0.000042378 -0.000058398 -0.000029973 20 6 -0.000028741 -0.000063008 0.000016140 21 1 -0.000001953 0.000020079 0.000015837 22 1 0.000010737 -0.000005145 0.000001043 23 1 0.000058499 -0.000005450 0.000020059 24 1 -0.000023226 -0.000051447 -0.000011594 25 1 0.000007330 0.000153235 0.000054496 26 8 0.000179713 -0.000147824 0.000203046 27 1 0.000055135 0.000088752 0.000016781 28 1 -0.000045483 -0.000051481 -0.000050759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561965 RMS 0.000123597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419748 RMS 0.000087773 Search for a local minimum. Step number 14 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 11 12 13 14 DE= -3.60D-05 DEPred=-8.01D-06 R= 4.50D+00 TightC=F SS= 1.41D+00 RLast= 8.43D-02 DXNew= 2.2591D+00 2.5291D-01 Trust test= 4.50D+00 RLast= 8.43D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 Eigenvalues --- 0.00106 0.00324 0.00587 0.01118 0.01598 Eigenvalues --- 0.01749 0.02080 0.02106 0.02165 0.02171 Eigenvalues --- 0.02176 0.02185 0.02190 0.02193 0.02196 Eigenvalues --- 0.02197 0.02204 0.02208 0.02210 0.02221 Eigenvalues --- 0.02227 0.02274 0.03854 0.06522 0.06807 Eigenvalues --- 0.08292 0.15178 0.15712 0.15976 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16047 Eigenvalues --- 0.16063 0.16180 0.18058 0.20306 0.21777 Eigenvalues --- 0.22000 0.22046 0.22077 0.23257 0.23556 Eigenvalues --- 0.24693 0.24864 0.25785 0.27926 0.32012 Eigenvalues --- 0.32577 0.34019 0.35103 0.35572 0.35583 Eigenvalues --- 0.35587 0.35589 0.35613 0.35634 0.35649 Eigenvalues --- 0.35749 0.35806 0.38630 0.41541 0.42243 Eigenvalues --- 0.42488 0.42879 0.44312 0.45999 0.46287 Eigenvalues --- 0.46370 0.46742 0.47041 0.47167 0.47672 Eigenvalues --- 0.47823 0.54364 0.97241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.63959625D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95867 0.45039 -0.66837 0.02985 0.21117 RFO-DIIS coefs: 0.27214 -0.37842 0.19981 -0.07090 -0.00433 Iteration 1 RMS(Cart)= 0.01564857 RMS(Int)= 0.00006305 Iteration 2 RMS(Cart)= 0.00010090 RMS(Int)= 0.00001942 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90220 0.00009 0.00282 -0.00052 0.00230 2.90451 R2 2.87600 0.00006 0.00146 -0.00065 0.00081 2.87681 R3 2.69296 -0.00032 -0.00131 -0.00037 -0.00169 2.69128 R4 2.06625 -0.00005 -0.00037 0.00003 -0.00034 2.06590 R5 2.82467 -0.00029 -0.00000 -0.00103 -0.00103 2.82364 R6 2.29805 0.00005 -0.00012 0.00007 -0.00005 2.29800 R7 2.64480 -0.00001 0.00010 -0.00016 -0.00007 2.64473 R8 2.64805 -0.00002 0.00017 -0.00005 0.00013 2.64818 R9 2.62785 -0.00001 -0.00004 0.00001 -0.00003 2.62782 R10 2.04321 0.00001 -0.00011 0.00011 0.00000 2.04321 R11 2.62897 -0.00001 -0.00012 0.00012 -0.00000 2.62897 R12 2.04659 -0.00000 0.00000 -0.00001 -0.00001 2.04658 R13 2.63446 0.00003 0.00017 -0.00007 0.00010 2.63456 R14 2.04729 -0.00000 -0.00001 0.00001 -0.00000 2.04729 R15 2.62041 -0.00005 -0.00017 -0.00001 -0.00018 2.62023 R16 2.04691 -0.00000 -0.00002 0.00002 -0.00000 2.04690 R17 2.04500 0.00001 -0.00008 0.00007 -0.00000 2.04500 R18 2.63536 -0.00005 0.00156 -0.00097 0.00059 2.63595 R19 2.64166 0.00004 -0.00159 0.00092 -0.00067 2.64099 R20 2.63208 -0.00008 -0.00087 0.00020 -0.00067 2.63141 R21 2.04879 0.00010 -0.00034 0.00035 0.00001 2.04880 R22 2.62823 0.00008 0.00078 -0.00010 0.00068 2.62891 R23 2.04737 -0.00000 0.00007 -0.00006 0.00000 2.04737 R24 2.63391 -0.00003 -0.00112 0.00042 -0.00069 2.63322 R25 2.04728 0.00001 -0.00003 0.00005 0.00001 2.04729 R26 2.62603 0.00002 0.00111 -0.00050 0.00061 2.62663 R27 2.04746 -0.00000 0.00004 -0.00002 0.00002 2.04748 R28 2.04757 0.00001 -0.00065 0.00063 -0.00002 2.04755 R29 1.82430 -0.00002 -0.00014 0.00007 -0.00007 1.82423 A1 1.92900 -0.00042 -0.00284 -0.00048 -0.00334 1.92566 A2 1.87343 0.00008 -0.00308 0.00247 -0.00063 1.87279 A3 1.89546 0.00011 0.00204 -0.00090 0.00112 1.89658 A4 1.95772 0.00033 0.00302 -0.00121 0.00185 1.95957 A5 1.89487 -0.00002 0.00024 0.00019 0.00043 1.89530 A6 1.91247 -0.00008 0.00066 -0.00007 0.00058 1.91305 A7 2.07406 -0.00021 0.00285 -0.00173 0.00101 2.07507 A8 2.09912 -0.00001 -0.00241 0.00063 -0.00188 2.09724 A9 2.10932 0.00021 -0.00003 0.00105 0.00091 2.11023 A10 2.15226 -0.00016 0.00080 -0.00128 -0.00048 2.15178 A11 2.05479 0.00010 -0.00050 0.00095 0.00045 2.05524 A12 2.07595 0.00006 -0.00028 0.00033 0.00005 2.07600 A13 2.10067 -0.00002 0.00024 -0.00016 0.00008 2.10075 A14 2.11026 -0.00002 0.00010 -0.00025 -0.00014 2.11012 A15 2.07202 0.00004 -0.00034 0.00041 0.00008 2.07209 A16 2.09736 -0.00003 -0.00009 -0.00006 -0.00015 2.09721 A17 2.08906 0.00002 0.00004 0.00008 0.00011 2.08917 A18 2.09676 0.00001 0.00005 -0.00002 0.00003 2.09680 A19 2.09294 0.00002 0.00001 0.00009 0.00010 2.09304 A20 2.09479 -0.00001 -0.00006 0.00002 -0.00004 2.09475 A21 2.09545 -0.00002 0.00005 -0.00011 -0.00006 2.09539 A22 2.09389 0.00000 0.00001 0.00001 0.00002 2.09391 A23 2.09625 -0.00001 0.00003 -0.00010 -0.00007 2.09618 A24 2.09304 0.00000 -0.00004 0.00009 0.00006 2.09310 A25 2.10546 -0.00004 0.00012 -0.00021 -0.00009 2.10538 A26 2.07390 -0.00000 -0.00028 0.00001 -0.00027 2.07363 A27 2.10379 0.00004 0.00017 0.00019 0.00036 2.10415 A28 2.10502 -0.00027 -0.00016 0.00040 0.00028 2.10530 A29 2.09869 0.00020 0.00085 -0.00114 -0.00025 2.09843 A30 2.07908 0.00007 -0.00062 0.00069 0.00009 2.07917 A31 2.10339 -0.00000 0.00027 -0.00031 -0.00004 2.10335 A32 2.09232 -0.00012 0.00099 -0.00122 -0.00022 2.09210 A33 2.08746 0.00013 -0.00128 0.00153 0.00025 2.08772 A34 2.09525 -0.00004 0.00026 -0.00031 -0.00005 2.09520 A35 2.08997 0.00008 -0.00024 0.00072 0.00048 2.09045 A36 2.09796 -0.00004 -0.00002 -0.00041 -0.00044 2.09753 A37 2.09001 0.00006 -0.00071 0.00077 0.00007 2.09007 A38 2.09732 -0.00007 0.00017 -0.00061 -0.00044 2.09687 A39 2.09586 0.00001 0.00054 -0.00016 0.00038 2.09624 A40 2.09729 -0.00003 0.00059 -0.00062 -0.00003 2.09726 A41 2.09534 0.00001 0.00045 -0.00007 0.00038 2.09572 A42 2.09055 0.00002 -0.00104 0.00069 -0.00035 2.09020 A43 2.10135 -0.00006 0.00019 -0.00022 -0.00004 2.10131 A44 2.08991 0.00000 0.00001 -0.00045 -0.00044 2.08948 A45 2.09191 0.00005 -0.00020 0.00067 0.00047 2.09238 A46 1.87665 -0.00003 0.00056 -0.00025 0.00031 1.87696 D1 1.30096 -0.00023 0.00221 -0.00100 0.00123 1.30219 D2 -1.80114 -0.00019 -0.00043 0.00030 -0.00010 -1.80124 D3 -2.84220 -0.00003 0.00227 -0.00118 0.00106 -2.84114 D4 0.33889 0.00001 -0.00037 0.00012 -0.00027 0.33861 D5 -0.77592 -0.00002 0.00239 -0.00039 0.00200 -0.77393 D6 2.40516 0.00002 -0.00025 0.00091 0.00067 2.40583 D7 -2.15302 0.00011 0.02007 0.00007 0.02015 -2.13287 D8 1.01902 0.00006 0.01304 0.00227 0.01534 1.03437 D9 2.04018 0.00007 0.02398 -0.00194 0.02201 2.06219 D10 -1.07096 0.00003 0.01695 0.00027 0.01721 -1.05375 D11 -0.07578 -0.00002 0.02101 -0.00121 0.01980 -0.05598 D12 3.09627 -0.00007 0.01398 0.00100 0.01500 3.11126 D13 -3.07184 0.00007 -0.00017 -0.00300 -0.00318 -3.07502 D14 -0.94971 -0.00020 -0.00395 -0.00269 -0.00663 -0.95634 D15 1.15610 -0.00006 -0.00118 -0.00329 -0.00447 1.15163 D16 0.40627 -0.00012 -0.01491 -0.00080 -0.01572 0.39055 D17 -2.75657 -0.00008 -0.01334 -0.00119 -0.01454 -2.77111 D18 -2.77506 -0.00017 -0.01233 -0.00212 -0.01444 -2.78950 D19 0.34529 -0.00013 -0.01076 -0.00250 -0.01326 0.33203 D20 3.11754 0.00001 0.00099 0.00050 0.00148 3.11902 D21 -0.00060 -0.00000 0.00074 0.00031 0.00106 0.00046 D22 -0.00256 -0.00002 -0.00060 0.00088 0.00029 -0.00228 D23 -3.12070 -0.00004 -0.00084 0.00069 -0.00014 -3.12084 D24 -3.13049 0.00000 -0.00040 -0.00035 -0.00075 -3.13124 D25 0.01904 -0.00003 -0.00127 0.00021 -0.00105 0.01799 D26 -0.00919 0.00003 0.00110 -0.00074 0.00037 -0.00882 D27 3.14034 0.00001 0.00024 -0.00018 0.00007 3.14041 D28 0.01102 0.00000 -0.00008 -0.00043 -0.00052 0.01050 D29 -3.12842 -0.00000 -0.00014 -0.00058 -0.00071 -3.12914 D30 3.12967 0.00002 0.00016 -0.00026 -0.00010 3.12956 D31 -0.00978 0.00001 0.00010 -0.00040 -0.00030 -0.01008 D32 -0.00779 0.00000 0.00027 -0.00017 0.00009 -0.00769 D33 3.13515 -0.00000 0.00001 0.00016 0.00017 3.13532 D34 3.13165 0.00001 0.00032 -0.00003 0.00029 3.13194 D35 -0.00860 0.00001 0.00006 0.00031 0.00037 -0.00823 D36 -0.00391 0.00000 0.00024 0.00032 0.00056 -0.00335 D37 3.13781 0.00001 -0.00033 0.00080 0.00047 3.13828 D38 3.13634 0.00001 0.00050 -0.00002 0.00048 3.13682 D39 -0.00513 0.00001 -0.00007 0.00047 0.00040 -0.00473 D40 0.01245 -0.00002 -0.00093 0.00014 -0.00079 0.01166 D41 -3.13721 0.00000 -0.00006 -0.00043 -0.00049 -3.13770 D42 -3.12927 -0.00002 -0.00037 -0.00034 -0.00071 -3.12997 D43 0.00426 0.00000 0.00051 -0.00091 -0.00041 0.00385 D44 -3.11218 -0.00004 -0.00718 0.00234 -0.00481 -3.11698 D45 0.02256 -0.00002 -0.00849 0.00341 -0.00506 0.01750 D46 -0.00070 0.00001 -0.00019 0.00013 -0.00006 -0.00076 D47 3.13404 0.00003 -0.00150 0.00119 -0.00032 3.13372 D48 3.11066 0.00003 0.00679 -0.00219 0.00465 3.11530 D49 -0.02520 0.00002 0.00670 -0.00185 0.00489 -0.02031 D50 -0.00094 -0.00001 -0.00006 -0.00001 -0.00009 -0.00102 D51 -3.13679 -0.00002 -0.00015 0.00033 0.00015 -3.13664 D52 0.00051 -0.00000 0.00010 -0.00021 -0.00011 0.00041 D53 3.13776 0.00000 -0.00033 0.00023 -0.00011 3.13765 D54 -3.13425 -0.00002 0.00140 -0.00127 0.00015 -3.13410 D55 0.00301 -0.00001 0.00097 -0.00083 0.00015 0.00315 D56 0.00130 0.00000 0.00024 0.00019 0.00042 0.00173 D57 3.14014 0.00002 -0.00039 0.00150 0.00110 3.14125 D58 -3.13593 -0.00001 0.00068 -0.00026 0.00042 -3.13550 D59 0.00291 0.00001 0.00005 0.00105 0.00111 0.00402 D60 -0.00294 -0.00000 -0.00049 -0.00007 -0.00057 -0.00350 D61 3.14106 0.00001 -0.00009 -0.00004 -0.00013 3.14093 D62 3.14141 -0.00002 0.00013 -0.00138 -0.00125 3.14016 D63 0.00222 -0.00001 0.00054 -0.00135 -0.00081 0.00141 D64 0.00276 0.00000 0.00041 -0.00002 0.00040 0.00316 D65 3.13861 0.00001 0.00051 -0.00036 0.00016 3.13877 D66 -3.14123 -0.00001 0.00001 -0.00005 -0.00004 -3.14126 D67 -0.00538 0.00000 0.00011 -0.00039 -0.00028 -0.00566 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.061472 0.001800 NO RMS Displacement 0.015639 0.001200 NO Predicted change in Energy=-9.837342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305677 0.107603 -0.224587 2 6 0 0.071031 0.172147 1.293023 3 6 0 1.245506 0.064039 2.210394 4 6 0 2.556623 0.355863 1.817333 5 6 0 3.601747 0.260171 2.729625 6 6 0 3.352481 -0.139178 4.038746 7 6 0 2.050435 -0.435326 4.439521 8 6 0 1.005628 -0.327659 3.534340 9 1 0 -0.009148 -0.551712 3.836190 10 1 0 1.853468 -0.749488 5.457252 11 1 0 4.169260 -0.218563 4.746053 12 1 0 4.610584 0.499702 2.416943 13 1 0 2.775050 0.679363 0.809031 14 8 0 -1.058443 0.269123 1.733088 15 6 0 0.605629 -1.322055 -0.653119 16 6 0 1.794643 -1.631226 -1.313696 17 6 0 2.053616 -2.934358 -1.730573 18 6 0 1.123445 -3.940469 -1.490049 19 6 0 -0.067613 -3.638363 -0.832948 20 6 0 -0.324399 -2.337749 -0.415285 21 1 0 -1.253184 -2.107373 0.092936 22 1 0 -0.796002 -4.417764 -0.643454 23 1 0 1.323196 -4.954802 -1.813995 24 1 0 2.979435 -3.160407 -2.245901 25 1 0 2.521309 -0.851167 -1.510952 26 8 0 -0.860421 0.627035 -0.855970 27 1 0 -0.741824 0.532221 -1.809297 28 1 0 1.166882 0.733745 -0.472425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536998 0.000000 3 C 2.610423 1.494205 0.000000 4 C 3.049234 2.546923 1.399530 0.000000 5 C 4.428851 3.812811 2.420731 1.390581 0.000000 6 C 5.245944 4.289969 2.797054 2.411044 1.391191 7 C 5.009277 3.766632 2.422041 2.785332 2.411230 8 C 3.848235 2.479270 1.401357 2.412654 2.780817 9 H 4.125981 2.645392 2.143949 3.388606 3.862927 10 H 5.950928 4.622477 3.401988 3.868492 3.393499 11 H 6.304040 5.373225 3.880433 3.392338 2.148776 12 H 5.065930 4.688073 3.399443 2.144523 1.083004 13 H 2.737349 2.793427 2.163781 1.081220 2.132564 14 O 2.391527 1.216048 2.361792 3.617087 4.765556 15 C 1.522345 2.511155 3.245059 3.567201 4.787809 16 C 2.535095 3.608043 3.949011 3.785826 4.815750 17 C 3.817959 4.766880 5.017434 4.864793 5.700446 18 C 4.319378 5.076088 5.453830 5.608141 6.449263 19 C 3.813359 4.365656 4.969305 5.464837 6.430761 20 C 2.532412 3.061741 3.889393 4.532154 5.661648 21 H 2.727084 2.896543 3.929645 4.853422 6.010635 22 H 4.676334 5.056577 5.691991 6.331120 7.252650 23 H 5.402732 6.124302 6.433546 6.550653 7.282322 24 H 4.681301 5.664689 5.767332 5.390065 6.069882 25 H 2.735508 3.861775 4.039021 3.540572 4.514965 26 O 1.424162 2.385937 3.762244 4.346984 5.736028 27 H 1.946501 3.227193 4.508502 4.905436 6.288277 28 H 1.093230 2.152461 2.766262 2.705026 4.050427 6 7 8 9 10 6 C 0.000000 7 C 1.394147 0.000000 8 C 2.407835 1.386567 0.000000 9 H 3.392899 2.149288 1.082166 0.000000 10 H 2.152133 1.083175 2.143446 2.477155 0.000000 11 H 1.083380 2.151828 3.389501 4.289281 2.480036 12 H 2.149706 3.394033 3.863781 4.945872 4.290179 13 H 3.381494 3.866272 3.401802 4.293134 4.949433 14 O 4.993898 4.181644 2.803755 2.489543 4.835926 15 C 5.563991 5.367377 4.322457 4.596224 6.262712 16 C 5.770763 5.881761 5.081858 5.562404 6.828371 17 C 6.541034 6.656969 5.967618 6.396940 7.515220 18 C 7.070077 6.950189 6.189568 6.413677 7.679861 19 C 6.904690 6.522615 5.584426 5.597471 7.183506 20 C 6.179932 5.729589 4.626983 4.622159 6.461607 21 H 6.376155 5.709855 4.484738 4.240242 6.345945 22 H 7.578866 7.056816 6.117908 5.969314 7.595693 23 H 7.846198 7.749903 7.079265 7.286078 8.416465 24 H 6.983107 7.279009 6.732871 7.261456 8.149778 25 H 5.656583 5.983542 5.293989 5.923244 7.000872 26 O 6.503373 6.135464 4.865018 4.912277 7.008336 27 H 7.170336 6.912350 5.687480 5.795105 7.821831 28 H 5.088173 5.125876 4.148101 4.647537 6.150808 11 12 13 14 15 11 H 0.000000 12 H 2.476978 0.000000 13 H 4.272029 2.446803 0.000000 14 O 6.053484 5.714777 3.964574 0.000000 15 C 6.562638 5.365048 3.293925 3.315866 0.000000 16 C 6.659953 5.136930 3.287246 4.586319 1.394884 17 C 7.334723 5.960935 4.475381 5.651916 2.420143 18 C 7.875184 6.865846 5.418155 5.733229 2.797262 19 C 7.795600 7.040661 5.423982 4.778570 2.418859 20 C 7.164030 6.358199 4.495386 3.456894 1.397552 21 H 7.390669 6.825073 4.950288 2.894090 2.151397 22 H 8.445940 7.923299 6.390840 5.261534 3.398247 23 H 8.577078 7.645873 6.382160 6.748585 3.880643 24 H 7.678381 6.148102 4.911029 6.625593 3.398741 25 H 6.501233 4.649546 2.790918 4.959181 2.151149 26 O 7.575974 6.376524 3.998951 2.621171 2.447325 27 H 8.225268 6.819856 4.386991 3.566225 2.567239 28 H 6.095381 4.501367 2.057010 3.167370 2.138683 16 17 18 19 20 16 C 0.000000 17 C 1.392482 0.000000 18 C 2.411267 1.391161 0.000000 19 C 2.779877 2.408520 1.393438 0.000000 20 C 2.407624 2.782243 2.412483 1.389955 0.000000 21 H 3.390365 3.865749 3.393294 2.146339 1.083515 22 H 3.863348 3.391555 2.151467 1.083478 2.144979 23 H 3.393924 2.150039 1.083381 2.151701 3.394101 24 H 2.147354 1.083421 2.150467 3.392548 3.865648 25 H 1.084180 2.146312 3.390907 3.864023 3.392413 26 O 3.515483 4.684022 5.019947 4.338513 3.044909 27 H 3.370429 4.453971 4.856553 4.336080 3.217801 28 H 2.587452 3.977966 4.783902 4.557333 3.414859 21 22 23 24 25 21 H 0.000000 22 H 2.467629 0.000000 23 H 4.287420 2.479833 0.000000 24 H 4.949151 4.289837 2.479824 0.000000 25 H 4.289209 4.947497 4.285689 2.466296 0.000000 26 O 2.920903 5.049685 6.069835 5.569660 3.748357 27 H 3.293545 5.085714 5.862743 5.260598 3.556798 28 H 3.774692 5.515452 5.846692 4.647040 2.329154 26 27 28 26 O 0.000000 27 H 0.965343 0.000000 28 H 2.066023 2.339016 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679887 1.232327 0.899552 2 6 0 -0.551922 1.430057 0.001826 3 6 0 -1.627675 0.393105 0.013451 4 6 0 -1.825929 -0.496154 1.075806 5 6 0 -2.863954 -1.420547 1.034343 6 6 0 -3.706591 -1.476240 -0.071223 7 6 0 -3.515594 -0.597030 -1.136191 8 6 0 -2.489047 0.333919 -1.090331 9 1 0 -2.334433 1.023288 -1.910056 10 1 0 -4.168036 -0.639887 -1.999760 11 1 0 -4.510990 -2.201224 -0.103663 12 1 0 -3.014686 -2.095871 1.867478 13 1 0 -1.192106 -0.465523 1.951230 14 8 0 -0.623831 2.396480 -0.732768 15 6 0 1.595457 0.166267 0.314075 16 6 0 1.930389 -0.967432 1.054513 17 6 0 2.791335 -1.926870 0.527960 18 6 0 3.325548 -1.759497 -0.745590 19 6 0 2.997347 -0.628169 -1.489935 20 6 0 2.136219 0.328009 -0.964427 21 1 0 1.886154 1.207277 -1.546114 22 1 0 3.410887 -0.492217 -2.482118 23 1 0 3.995790 -2.504828 -1.156653 24 1 0 3.046303 -2.801066 1.114964 25 1 0 1.523584 -1.101445 2.050503 26 8 0 1.327092 2.495672 1.014972 27 1 0 2.134132 2.363364 1.527875 28 1 0 0.344494 0.900441 1.885713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8166557 0.3723191 0.3166426 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.9012036310 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.48D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002636 0.000280 0.000809 Ang= -0.32 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= 14139723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 2142 1393. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 7.62D-14 for 1530 1478. Error on total polarization charges = 0.01745 SCF Done: E(RB3LYP) = -691.370164403 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116023 0.000011944 0.000009744 2 6 0.000126461 0.000222559 -0.000161522 3 6 -0.000090016 -0.000066641 -0.000017941 4 6 0.000063312 -0.000017217 -0.000046071 5 6 -0.000000926 0.000011822 -0.000002854 6 6 0.000003044 0.000017419 -0.000016962 7 6 -0.000009194 0.000010512 0.000000052 8 6 0.000017242 -0.000033908 -0.000032672 9 1 0.000003266 0.000004735 0.000001534 10 1 0.000008181 0.000013462 0.000002880 11 1 -0.000000688 0.000000890 -0.000001473 12 1 -0.000002057 0.000006101 0.000003161 13 1 0.000035406 -0.000019001 0.000055313 14 8 -0.000085326 -0.000085700 0.000102497 15 6 0.000329287 0.000021372 0.000042139 16 6 -0.000204535 0.000069995 0.000057761 17 6 -0.000010986 -0.000144386 -0.000012482 18 6 0.000149648 0.000076906 -0.000056614 19 6 -0.000159574 0.000123090 0.000125291 20 6 -0.000109250 -0.000220043 -0.000044091 21 1 0.000001697 -0.000028291 0.000025964 22 1 0.000028464 -0.000022011 -0.000015372 23 1 0.000010431 -0.000002847 -0.000006929 24 1 -0.000010809 -0.000019544 -0.000004816 25 1 0.000001433 0.000094763 0.000018574 26 8 -0.000031273 -0.000100769 0.000039509 27 1 0.000056583 0.000078130 -0.000026530 28 1 -0.000003796 -0.000003342 -0.000038087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329287 RMS 0.000079237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197993 RMS 0.000049297 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -4.79D-06 DEPred=-9.84D-06 R= 4.87D-01 Trust test= 4.87D-01 RLast= 5.58D-02 DXMaxT set to 1.34D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 Eigenvalues --- 0.00099 0.00463 0.00585 0.00894 0.01671 Eigenvalues --- 0.01742 0.02076 0.02116 0.02165 0.02171 Eigenvalues --- 0.02181 0.02186 0.02191 0.02193 0.02196 Eigenvalues --- 0.02197 0.02204 0.02209 0.02210 0.02221 Eigenvalues --- 0.02226 0.02262 0.03835 0.06406 0.06831 Eigenvalues --- 0.08205 0.14978 0.15907 0.15976 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16009 0.16053 Eigenvalues --- 0.16085 0.16196 0.18404 0.20245 0.21759 Eigenvalues --- 0.21999 0.22039 0.22081 0.23060 0.23558 Eigenvalues --- 0.24817 0.25168 0.25610 0.28216 0.31920 Eigenvalues --- 0.32566 0.34189 0.35132 0.35570 0.35583 Eigenvalues --- 0.35587 0.35589 0.35613 0.35635 0.35649 Eigenvalues --- 0.35748 0.35807 0.39381 0.41503 0.42270 Eigenvalues --- 0.42510 0.42869 0.44478 0.46203 0.46362 Eigenvalues --- 0.46509 0.46879 0.47050 0.47182 0.47647 Eigenvalues --- 0.47825 0.54366 0.97277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.91545368D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28405 -0.07371 -0.22732 0.16955 -0.14156 RFO-DIIS coefs: 0.02762 0.16034 -0.22872 0.05546 -0.02571 Iteration 1 RMS(Cart)= 0.02573443 RMS(Int)= 0.00016633 Iteration 2 RMS(Cart)= 0.00028257 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90451 -0.00010 0.00095 -0.00114 -0.00019 2.90432 R2 2.87681 0.00000 0.00071 -0.00088 -0.00018 2.87664 R3 2.69128 -0.00004 -0.00036 0.00031 -0.00005 2.69123 R4 2.06590 0.00001 -0.00009 0.00029 0.00020 2.06610 R5 2.82364 -0.00000 -0.00004 -0.00001 -0.00005 2.82359 R6 2.29800 0.00011 0.00002 0.00008 0.00011 2.29811 R7 2.64473 0.00010 0.00004 0.00015 0.00019 2.64492 R8 2.64818 -0.00002 0.00010 -0.00014 -0.00004 2.64814 R9 2.62782 0.00000 -0.00003 0.00000 -0.00002 2.62779 R10 2.04321 -0.00005 -0.00006 -0.00012 -0.00018 2.04303 R11 2.62897 -0.00002 -0.00001 -0.00000 -0.00001 2.62896 R12 2.04658 -0.00000 0.00000 -0.00002 -0.00001 2.04657 R13 2.63456 -0.00001 0.00003 -0.00008 -0.00005 2.63450 R14 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R15 2.62023 -0.00002 -0.00005 -0.00000 -0.00005 2.62018 R16 2.04690 -0.00000 -0.00000 0.00001 0.00000 2.04691 R17 2.04500 -0.00000 -0.00001 -0.00001 -0.00002 2.04497 R18 2.63595 -0.00019 0.00016 -0.00057 -0.00041 2.63554 R19 2.64099 0.00020 0.00012 0.00030 0.00042 2.64142 R20 2.63141 0.00009 -0.00015 0.00031 0.00016 2.63157 R21 2.04880 0.00007 -0.00001 0.00012 0.00011 2.04891 R22 2.62891 -0.00009 0.00011 -0.00027 -0.00016 2.62875 R23 2.04737 -0.00000 -0.00002 0.00001 -0.00002 2.04735 R24 2.63322 0.00012 -0.00020 0.00043 0.00023 2.63345 R25 2.04729 0.00001 0.00002 -0.00001 0.00002 2.04731 R26 2.62663 -0.00011 0.00009 -0.00037 -0.00028 2.62635 R27 2.04748 -0.00001 -0.00001 -0.00001 -0.00003 2.04745 R28 2.04755 0.00001 0.00002 0.00008 0.00010 2.04765 R29 1.82423 0.00003 -0.00004 0.00008 0.00004 1.82428 A1 1.92566 -0.00008 0.00025 0.00051 0.00075 1.92641 A2 1.87279 0.00004 -0.00025 0.00040 0.00014 1.87293 A3 1.89658 0.00002 -0.00013 -0.00027 -0.00042 1.89617 A4 1.95957 0.00007 0.00066 -0.00110 -0.00046 1.95912 A5 1.89530 -0.00002 0.00030 -0.00015 0.00015 1.89546 A6 1.91305 -0.00003 -0.00081 0.00064 -0.00018 1.91288 A7 2.07507 0.00005 0.00075 -0.00038 0.00032 2.07539 A8 2.09724 0.00005 -0.00088 0.00097 0.00005 2.09729 A9 2.11023 -0.00010 0.00030 -0.00065 -0.00039 2.10984 A10 2.15178 0.00017 0.00005 0.00070 0.00075 2.15253 A11 2.05524 -0.00013 0.00012 -0.00064 -0.00053 2.05471 A12 2.07600 -0.00004 -0.00016 -0.00005 -0.00021 2.07579 A13 2.10075 -0.00001 0.00016 -0.00011 0.00006 2.10081 A14 2.11012 0.00006 -0.00002 0.00035 0.00033 2.11045 A15 2.07209 -0.00005 -0.00014 -0.00024 -0.00038 2.07171 A16 2.09721 0.00001 -0.00007 0.00010 0.00003 2.09724 A17 2.08917 0.00000 0.00007 -0.00003 0.00004 2.08921 A18 2.09680 -0.00001 0.00000 -0.00007 -0.00007 2.09673 A19 2.09304 0.00000 -0.00001 -0.00002 -0.00003 2.09301 A20 2.09475 0.00000 -0.00003 0.00009 0.00006 2.09481 A21 2.09539 -0.00001 0.00004 -0.00007 -0.00003 2.09536 A22 2.09391 0.00000 0.00005 -0.00007 -0.00002 2.09389 A23 2.09618 -0.00000 -0.00003 0.00002 -0.00001 2.09616 A24 2.09310 0.00000 -0.00002 0.00005 0.00003 2.09313 A25 2.10538 0.00003 0.00003 0.00015 0.00018 2.10556 A26 2.07363 -0.00002 -0.00015 -0.00003 -0.00018 2.07345 A27 2.10415 -0.00001 0.00012 -0.00011 0.00000 2.10416 A28 2.10530 -0.00013 0.00063 -0.00046 0.00016 2.10545 A29 2.09843 0.00009 -0.00033 0.00007 -0.00027 2.09816 A30 2.07917 0.00003 -0.00027 0.00034 0.00007 2.07924 A31 2.10335 0.00001 0.00015 -0.00011 0.00004 2.10339 A32 2.09210 -0.00007 -0.00018 -0.00029 -0.00046 2.09164 A33 2.08772 0.00006 0.00003 0.00040 0.00042 2.08814 A34 2.09520 -0.00002 -0.00001 -0.00015 -0.00015 2.09505 A35 2.09045 0.00004 0.00023 0.00009 0.00031 2.09076 A36 2.09753 -0.00001 -0.00022 0.00006 -0.00016 2.09736 A37 2.09007 0.00004 0.00003 0.00021 0.00023 2.09031 A38 2.09687 -0.00003 -0.00015 -0.00005 -0.00020 2.09667 A39 2.09624 -0.00001 0.00013 -0.00016 -0.00003 2.09620 A40 2.09726 -0.00002 -0.00005 -0.00013 -0.00018 2.09708 A41 2.09572 -0.00002 0.00007 -0.00015 -0.00008 2.09564 A42 2.09020 0.00005 -0.00002 0.00028 0.00026 2.09046 A43 2.10131 -0.00003 0.00016 -0.00017 -0.00001 2.10130 A44 2.08948 0.00004 0.00003 0.00015 0.00018 2.08966 A45 2.09238 -0.00000 -0.00019 0.00002 -0.00017 2.09221 A46 1.87696 -0.00003 -0.00005 -0.00030 -0.00036 1.87660 D1 1.30219 -0.00012 -0.01278 -0.00071 -0.01351 1.28868 D2 -1.80124 -0.00003 -0.01405 0.00126 -0.01280 -1.81404 D3 -2.84114 -0.00006 -0.01202 -0.00150 -0.01352 -2.85467 D4 0.33861 0.00003 -0.01329 0.00047 -0.01281 0.32580 D5 -0.77393 -0.00007 -0.01323 -0.00066 -0.01388 -0.78781 D6 2.40583 0.00003 -0.01450 0.00131 -0.01317 2.39266 D7 -2.13287 -0.00000 -0.02375 -0.00112 -0.02488 -2.15776 D8 1.03437 0.00001 -0.02375 0.00109 -0.02266 1.01170 D9 2.06219 -0.00004 -0.02401 -0.00125 -0.02527 2.03692 D10 -1.05375 -0.00002 -0.02401 0.00096 -0.02305 -1.07680 D11 -0.05598 -0.00003 -0.02362 -0.00124 -0.02486 -0.08084 D12 3.11126 -0.00001 -0.02362 0.00096 -0.02264 3.08863 D13 -3.07502 -0.00004 0.00381 -0.00208 0.00173 -3.07330 D14 -0.95634 -0.00007 0.00434 -0.00186 0.00247 -0.95387 D15 1.15163 -0.00007 0.00457 -0.00234 0.00224 1.15387 D16 0.39055 0.00001 -0.00825 -0.00003 -0.00828 0.38227 D17 -2.77111 0.00002 -0.00746 0.00008 -0.00738 -2.77849 D18 -2.78950 -0.00008 -0.00700 -0.00198 -0.00899 -2.79849 D19 0.33203 -0.00007 -0.00621 -0.00187 -0.00808 0.32395 D20 3.11902 -0.00001 0.00125 -0.00049 0.00076 3.11978 D21 0.00046 -0.00001 0.00118 -0.00065 0.00053 0.00099 D22 -0.00228 -0.00001 0.00044 -0.00060 -0.00016 -0.00243 D23 -3.12084 -0.00001 0.00037 -0.00076 -0.00038 -3.12122 D24 -3.13124 0.00001 -0.00086 0.00081 -0.00005 -3.13129 D25 0.01799 -0.00001 -0.00053 -0.00031 -0.00084 0.01715 D26 -0.00882 0.00002 -0.00010 0.00092 0.00083 -0.00799 D27 3.14041 0.00000 0.00024 -0.00020 0.00004 3.14045 D28 0.01050 0.00000 -0.00047 0.00001 -0.00045 0.01005 D29 -3.12914 0.00000 -0.00048 0.00020 -0.00028 -3.12942 D30 3.12956 -0.00000 -0.00040 0.00017 -0.00022 3.12934 D31 -0.01008 0.00000 -0.00042 0.00036 -0.00005 -0.01013 D32 -0.00769 0.00001 0.00014 0.00027 0.00041 -0.00729 D33 3.13532 0.00000 0.00008 0.00027 0.00035 3.13567 D34 3.13194 0.00000 0.00016 0.00007 0.00023 3.13217 D35 -0.00823 0.00000 0.00010 0.00008 0.00018 -0.00805 D36 -0.00335 0.00000 0.00021 0.00005 0.00026 -0.00309 D37 3.13828 0.00000 0.00017 0.00013 0.00030 3.13858 D38 3.13682 0.00000 0.00027 0.00005 0.00032 3.13713 D39 -0.00473 0.00001 0.00023 0.00013 0.00036 -0.00438 D40 0.01166 -0.00001 -0.00023 -0.00066 -0.00088 0.01078 D41 -3.13770 0.00001 -0.00057 0.00048 -0.00008 -3.13778 D42 -3.12997 -0.00002 -0.00019 -0.00074 -0.00092 -3.13090 D43 0.00385 0.00000 -0.00053 0.00040 -0.00012 0.00373 D44 -3.11698 0.00001 0.00002 0.00146 0.00148 -3.11550 D45 0.01750 0.00001 -0.00061 0.00212 0.00152 0.01902 D46 -0.00076 -0.00001 0.00001 -0.00073 -0.00072 -0.00148 D47 3.13372 -0.00001 -0.00062 -0.00006 -0.00068 3.13305 D48 3.11530 -0.00001 0.00030 -0.00178 -0.00146 3.11384 D49 -0.02031 -0.00002 -0.00016 -0.00189 -0.00204 -0.02235 D50 -0.00102 0.00001 0.00031 0.00041 0.00072 -0.00030 D51 -3.13664 -0.00000 -0.00014 0.00029 0.00014 -3.13649 D52 0.00041 0.00000 -0.00043 0.00078 0.00035 0.00076 D53 3.13765 0.00000 -0.00027 0.00037 0.00010 3.13775 D54 -3.13410 0.00000 0.00019 0.00012 0.00031 -3.13379 D55 0.00315 -0.00000 0.00035 -0.00029 0.00006 0.00321 D56 0.00173 -0.00000 0.00054 -0.00050 0.00003 0.00176 D57 3.14125 -0.00000 0.00094 -0.00083 0.00011 3.14136 D58 -3.13550 0.00000 0.00038 -0.00009 0.00028 -3.13522 D59 0.00402 0.00000 0.00078 -0.00042 0.00036 0.00438 D60 -0.00350 0.00000 -0.00022 0.00019 -0.00003 -0.00353 D61 3.14093 -0.00000 0.00018 -0.00017 0.00001 3.14094 D62 3.14016 0.00000 -0.00062 0.00051 -0.00011 3.14005 D63 0.00141 0.00000 -0.00022 0.00015 -0.00007 0.00134 D64 0.00316 -0.00001 -0.00021 -0.00014 -0.00035 0.00281 D65 3.13877 0.00001 0.00025 -0.00003 0.00023 3.13900 D66 -3.14126 -0.00000 -0.00060 0.00021 -0.00039 3.14153 D67 -0.00566 0.00001 -0.00014 0.00033 0.00019 -0.00547 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.094392 0.001800 NO RMS Displacement 0.025747 0.001200 NO Predicted change in Energy=-2.548312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304268 0.113672 -0.228218 2 6 0 0.068621 0.182127 1.288963 3 6 0 1.240760 0.064328 2.208088 4 6 0 2.556622 0.334151 1.814812 5 6 0 3.599101 0.229433 2.729116 6 6 0 3.342361 -0.156628 4.040771 7 6 0 2.035635 -0.430790 4.441855 8 6 0 0.993766 -0.314813 3.534358 9 1 0 -0.024554 -0.521880 3.836360 10 1 0 1.832752 -0.734307 5.461652 11 1 0 4.156956 -0.242803 4.749799 12 1 0 4.611772 0.451696 2.416101 13 1 0 2.781424 0.647228 0.804722 14 8 0 -1.060476 0.289263 1.727795 15 6 0 0.610422 -1.315674 -0.653055 16 6 0 1.787136 -1.616748 -1.338474 17 6 0 2.050244 -2.919837 -1.753169 18 6 0 1.136085 -3.933673 -1.485699 19 6 0 -0.043219 -3.639713 -0.803910 20 6 0 -0.303933 -2.339291 -0.388589 21 1 0 -1.223456 -2.115331 0.139086 22 1 0 -0.758962 -4.425420 -0.593504 23 1 0 1.339147 -4.947939 -1.807821 24 1 0 2.966408 -3.139923 -2.287947 25 1 0 2.500720 -0.830155 -1.556734 26 8 0 -0.863557 0.626183 -0.862000 27 1 0 -0.744331 0.527154 -1.814842 28 1 0 1.162894 0.743042 -0.477290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536898 0.000000 3 C 2.610563 1.494181 0.000000 4 C 3.048882 2.547504 1.399630 0.000000 5 C 4.428899 3.813210 2.420848 1.390568 0.000000 6 C 5.246650 4.290055 2.797191 2.411046 1.391186 7 C 5.010354 3.766369 2.422123 2.785304 2.411182 8 C 3.849154 2.478838 1.401336 2.412574 2.780717 9 H 4.127087 2.644530 2.143811 3.388498 3.862814 10 H 5.952307 4.622049 3.402051 3.868467 3.393456 11 H 6.304834 5.373307 3.880570 3.392358 2.148806 12 H 5.065696 4.688639 3.399566 2.144530 1.082997 13 H 2.736412 2.794658 2.163991 1.081126 2.132238 14 O 2.391515 1.216105 2.361559 3.618423 4.766328 15 C 1.522250 2.511651 3.238498 3.549645 4.770601 16 C 2.534940 3.618380 3.962657 3.786995 4.820466 17 C 3.817864 4.775309 5.025143 4.855445 5.692779 18 C 4.319049 5.077208 5.444175 5.579034 6.415806 19 C 3.813144 4.358794 4.943749 5.422958 6.381149 20 C 2.532322 3.051315 3.860854 4.492776 5.617125 21 H 2.727143 2.875759 3.886392 4.805935 5.955101 22 H 4.676244 5.045598 5.657353 6.280653 7.190283 23 H 5.402410 6.125511 6.423397 6.519677 7.245438 24 H 4.681384 5.676925 5.784412 5.391636 6.076494 25 H 2.734989 3.877862 4.069581 3.567360 4.549470 26 O 1.424136 2.385956 3.764209 4.352956 5.741850 27 H 1.946253 3.227002 4.509852 4.909982 6.292979 28 H 1.093334 2.152141 2.770916 2.713559 4.059549 6 7 8 9 10 6 C 0.000000 7 C 1.394119 0.000000 8 C 2.407774 1.386539 0.000000 9 H 3.392832 2.149255 1.082154 0.000000 10 H 2.152101 1.083176 2.143440 2.477152 0.000000 11 H 1.083379 2.151784 3.389432 4.289205 2.479968 12 H 2.149655 3.393957 3.863677 4.945756 4.290098 13 H 3.381249 3.866142 3.401787 4.293152 4.949305 14 O 4.993361 4.179772 2.801515 2.485384 4.833234 15 C 5.553277 5.363987 4.322395 4.603059 6.262725 16 C 5.786791 5.905967 5.105777 5.591052 6.857295 17 C 6.547872 6.676367 5.988341 6.426338 7.541716 18 C 7.048092 6.943722 6.190103 6.427421 7.680298 19 C 6.860391 6.491291 5.563350 5.590469 7.156670 20 C 6.138298 5.696414 4.601309 4.607736 6.431696 21 H 6.317147 5.654482 4.436869 4.200749 6.291052 22 H 7.517974 7.008685 6.083452 5.949847 7.550245 23 H 7.821480 7.742621 7.079832 7.301127 8.416863 24 H 7.006715 7.314094 6.765486 7.301174 8.193195 25 H 5.700356 6.029831 5.334389 5.963012 7.050753 26 O 6.506897 6.136235 4.864471 4.908825 7.007823 27 H 7.173340 6.913184 5.687163 5.792636 7.821765 28 H 5.096308 5.132012 4.152226 4.649477 6.156485 11 12 13 14 15 11 H 0.000000 12 H 2.476960 0.000000 13 H 4.271752 2.446415 0.000000 14 O 6.052867 5.716166 3.967417 0.000000 15 C 6.551319 5.343605 3.269763 3.322073 0.000000 16 C 6.676139 5.133602 3.272230 4.598236 1.394669 17 C 7.341208 5.942346 4.449875 5.664981 2.420058 18 C 7.850454 6.821723 5.379389 5.743224 2.797059 19 C 7.747526 6.984056 5.379979 4.783429 2.418918 20 C 7.120240 6.310313 4.456761 3.458429 1.397777 21 H 7.328974 6.769366 4.910587 2.886630 2.151754 22 H 8.379225 7.854220 6.342013 5.263799 3.398423 23 H 8.548727 7.596555 6.341249 6.759220 3.880448 24 H 7.703283 6.142883 4.892988 6.640881 3.398740 25 H 6.546790 4.677938 2.799631 4.972257 2.150719 26 O 7.579774 6.384013 4.008029 2.619032 2.446851 27 H 8.228606 6.826010 4.394028 3.564662 2.565369 28 H 6.103995 4.511248 2.066973 3.164125 2.138791 16 17 18 19 20 16 C 0.000000 17 C 1.392565 0.000000 18 C 2.411158 1.391075 0.000000 19 C 2.779990 2.408714 1.393560 0.000000 20 C 2.407679 2.782312 2.412335 1.389806 0.000000 21 H 3.390491 3.865872 3.393189 2.146145 1.083569 22 H 3.863448 3.391642 2.151518 1.083464 2.144989 23 H 3.393790 2.149847 1.083389 2.151797 3.393962 24 H 2.147614 1.083413 2.150285 3.392641 3.865709 25 H 1.084237 2.146692 3.391032 3.864193 3.392364 26 O 3.504846 4.675327 5.017954 4.344445 3.054723 27 H 3.351353 4.437928 4.852142 4.344689 3.231820 28 H 2.588421 3.978937 4.784273 4.557403 3.414707 21 22 23 24 25 21 H 0.000000 22 H 2.467581 0.000000 23 H 4.287313 2.479849 0.000000 24 H 4.949267 4.289758 2.479400 0.000000 25 H 4.289169 4.947653 4.285842 2.467097 0.000000 26 O 2.940680 5.059815 6.067728 5.557474 3.731211 27 H 3.321163 5.100968 5.858121 5.238403 3.526934 28 H 3.774239 5.515436 5.847105 4.648500 2.330220 26 27 28 26 O 0.000000 27 H 0.965365 0.000000 28 H 2.065953 2.339478 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682684 1.241825 0.894514 2 6 0 -0.556314 1.435388 0.005990 3 6 0 -1.625368 0.391592 0.019846 4 6 0 -1.805798 -0.510514 1.074652 5 6 0 -2.838208 -1.441227 1.034880 6 6 0 -3.693376 -1.490170 -0.061336 7 6 0 -3.520281 -0.598208 -1.118696 8 6 0 -2.498852 0.338399 -1.074659 9 1 0 -2.358028 1.037595 -1.888508 10 1 0 -4.182684 -0.635560 -1.974908 11 1 0 -4.493589 -2.219829 -0.092444 12 1 0 -2.974914 -2.126708 1.862111 13 1 0 -1.162376 -0.485643 1.943112 14 8 0 -0.639216 2.404203 -0.724376 15 6 0 1.592639 0.171065 0.309106 16 6 0 1.956376 -0.943269 1.064788 17 6 0 2.813770 -1.905764 0.537799 18 6 0 3.315650 -1.760280 -0.751402 19 6 0 2.958939 -0.647895 -1.511248 20 6 0 2.101506 0.311085 -0.985200 21 1 0 1.829041 1.175472 -1.579102 22 1 0 3.347419 -0.529308 -2.515695 23 1 0 3.982966 -2.508054 -1.162810 24 1 0 3.091473 -2.764988 1.136462 25 1 0 1.574754 -1.059391 2.072980 26 8 0 1.332544 2.504935 0.996480 27 1 0 2.144416 2.374101 1.502124 28 1 0 0.354704 0.917047 1.885639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8140845 0.3738167 0.3173411 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.2310696141 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.52D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.001578 -0.002699 -0.001305 Ang= 0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14152752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 163. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 2057 476. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 163. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-15 for 1978 1948. Error on total polarization charges = 0.01744 SCF Done: E(RB3LYP) = -691.370169439 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014595 -0.000104588 0.000142140 2 6 0.000063563 0.000142620 -0.000135068 3 6 0.000021640 -0.000023808 0.000048497 4 6 -0.000002840 0.000004263 -0.000011780 5 6 -0.000019242 0.000016936 -0.000014927 6 6 0.000003113 0.000007980 0.000013519 7 6 0.000015659 -0.000010633 0.000008464 8 6 -0.000004634 0.000022454 -0.000007554 9 1 0.000011102 -0.000004524 0.000002432 10 1 0.000007423 -0.000000663 -0.000000166 11 1 0.000005268 0.000005685 -0.000003789 12 1 -0.000000580 0.000008336 -0.000006388 13 1 -0.000000650 -0.000013253 -0.000082217 14 8 -0.000087729 -0.000029401 0.000033613 15 6 -0.000031025 -0.000044842 0.000090646 16 6 -0.000078368 0.000100199 0.000020533 17 6 -0.000048347 -0.000095909 -0.000036997 18 6 0.000100586 0.000031965 -0.000040095 19 6 -0.000073949 0.000062663 0.000062644 20 6 -0.000018521 -0.000134678 -0.000071528 21 1 -0.000001360 -0.000037528 0.000011592 22 1 0.000020864 -0.000020782 -0.000009361 23 1 0.000000469 -0.000003715 0.000002885 24 1 0.000004082 0.000004084 0.000008429 25 1 0.000049370 0.000061364 0.000045110 26 8 0.000008913 -0.000077910 -0.000069756 27 1 0.000036539 0.000098382 -0.000008755 28 1 0.000033251 0.000035301 0.000007877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142620 RMS 0.000051460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334590 RMS 0.000064726 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -5.04D-06 DEPred=-2.55D-06 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 6.93D-02 DXNew= 2.2591D+00 2.0781D-01 Trust test= 1.98D+00 RLast= 6.93D-02 DXMaxT set to 1.34D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 Eigenvalues --- 0.00129 0.00431 0.00578 0.00669 0.01675 Eigenvalues --- 0.01745 0.02092 0.02127 0.02166 0.02177 Eigenvalues --- 0.02182 0.02187 0.02192 0.02194 0.02195 Eigenvalues --- 0.02199 0.02205 0.02208 0.02210 0.02225 Eigenvalues --- 0.02240 0.02248 0.03899 0.06561 0.06863 Eigenvalues --- 0.08346 0.14979 0.15943 0.15984 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16054 Eigenvalues --- 0.16097 0.16177 0.19600 0.20444 0.21704 Eigenvalues --- 0.21999 0.22035 0.22067 0.23063 0.23572 Eigenvalues --- 0.24819 0.25317 0.25865 0.28159 0.31889 Eigenvalues --- 0.32948 0.34161 0.35189 0.35566 0.35583 Eigenvalues --- 0.35587 0.35589 0.35613 0.35635 0.35648 Eigenvalues --- 0.35749 0.35814 0.39709 0.41641 0.42278 Eigenvalues --- 0.42486 0.42913 0.44503 0.46074 0.46276 Eigenvalues --- 0.46543 0.46861 0.47038 0.47160 0.47636 Eigenvalues --- 0.48482 0.54368 0.97201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.54750575D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29816 0.26811 -0.73678 -0.06832 0.43497 RFO-DIIS coefs: -0.15129 -0.13987 0.15486 -0.03175 -0.02808 Iteration 1 RMS(Cart)= 0.01313166 RMS(Int)= 0.00005145 Iteration 2 RMS(Cart)= 0.00008603 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90432 -0.00014 0.00079 -0.00075 0.00003 2.90435 R2 2.87664 0.00002 0.00078 -0.00045 0.00033 2.87696 R3 2.69123 0.00000 -0.00103 0.00062 -0.00041 2.69082 R4 2.06610 0.00005 -0.00023 0.00016 -0.00007 2.06603 R5 2.82359 0.00001 -0.00055 0.00055 -0.00001 2.82358 R6 2.29811 0.00009 -0.00000 0.00011 0.00011 2.29821 R7 2.64492 0.00000 0.00007 0.00005 0.00011 2.64503 R8 2.64814 -0.00001 -0.00002 0.00004 0.00002 2.64816 R9 2.62779 -0.00002 0.00002 -0.00004 -0.00002 2.62777 R10 2.04303 0.00007 0.00003 0.00007 0.00010 2.04313 R11 2.62896 0.00002 -0.00002 0.00002 -0.00000 2.62896 R12 2.04657 0.00000 -0.00001 0.00001 0.00000 2.04657 R13 2.63450 0.00001 0.00001 0.00002 0.00003 2.63453 R14 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R15 2.62018 0.00003 -0.00006 0.00006 0.00000 2.62018 R16 2.04691 0.00000 0.00000 -0.00000 -0.00000 2.04691 R17 2.04497 -0.00001 0.00001 -0.00005 -0.00004 2.04494 R18 2.63554 -0.00007 0.00008 -0.00011 -0.00003 2.63551 R19 2.64142 0.00011 0.00002 0.00000 0.00001 2.64143 R20 2.63157 0.00006 -0.00021 0.00024 0.00002 2.63159 R21 2.04891 0.00007 0.00007 -0.00000 0.00007 2.04898 R22 2.62875 -0.00006 0.00020 -0.00026 -0.00005 2.62870 R23 2.04735 -0.00000 0.00001 -0.00001 0.00000 2.04735 R24 2.63345 0.00006 -0.00025 0.00030 0.00006 2.63351 R25 2.04731 0.00000 0.00001 0.00000 0.00001 2.04732 R26 2.62635 -0.00004 0.00027 -0.00028 -0.00001 2.62634 R27 2.04745 -0.00000 0.00002 -0.00001 0.00000 2.04745 R28 2.04765 0.00000 0.00001 -0.00007 -0.00006 2.04759 R29 1.82428 0.00000 0.00003 -0.00002 0.00000 1.82428 A1 1.92641 0.00010 -0.00202 0.00133 -0.00069 1.92572 A2 1.87293 0.00010 0.00052 -0.00023 0.00029 1.87322 A3 1.89617 -0.00013 0.00071 -0.00084 -0.00012 1.89604 A4 1.95912 -0.00004 0.00102 -0.00037 0.00065 1.95977 A5 1.89546 -0.00000 0.00004 -0.00022 -0.00018 1.89528 A6 1.91288 -0.00003 -0.00029 0.00032 0.00003 1.91291 A7 2.07539 -0.00033 0.00048 -0.00060 -0.00012 2.07527 A8 2.09729 0.00017 -0.00059 0.00039 -0.00021 2.09708 A9 2.10984 0.00017 0.00014 0.00018 0.00032 2.11016 A10 2.15253 -0.00020 -0.00017 -0.00001 -0.00018 2.15235 A11 2.05471 0.00017 0.00008 0.00012 0.00020 2.05491 A12 2.07579 0.00003 0.00008 -0.00010 -0.00002 2.07577 A13 2.10081 -0.00001 -0.00008 0.00006 -0.00002 2.10079 A14 2.11045 -0.00001 0.00003 0.00008 0.00012 2.11057 A15 2.07171 0.00002 0.00004 -0.00013 -0.00009 2.07162 A16 2.09724 0.00000 -0.00002 0.00004 0.00002 2.09726 A17 2.08921 -0.00000 0.00005 -0.00005 -0.00000 2.08921 A18 2.09673 0.00000 -0.00003 0.00001 -0.00002 2.09671 A19 2.09301 0.00000 0.00006 -0.00004 0.00002 2.09303 A20 2.09481 -0.00000 0.00001 -0.00001 0.00000 2.09481 A21 2.09536 0.00000 -0.00007 0.00005 -0.00002 2.09534 A22 2.09389 -0.00000 -0.00001 -0.00001 -0.00003 2.09387 A23 2.09616 -0.00000 -0.00006 0.00004 -0.00003 2.09614 A24 2.09313 0.00000 0.00008 -0.00002 0.00005 2.09318 A25 2.10556 -0.00003 -0.00003 0.00006 0.00003 2.10558 A26 2.07345 0.00002 -0.00006 -0.00000 -0.00006 2.07340 A27 2.10416 0.00001 0.00009 -0.00006 0.00003 2.10419 A28 2.10545 -0.00029 -0.00059 -0.00002 -0.00058 2.10487 A29 2.09816 0.00029 0.00050 -0.00000 0.00053 2.09869 A30 2.07924 0.00000 0.00006 0.00001 0.00008 2.07932 A31 2.10339 0.00001 -0.00003 0.00007 0.00003 2.10342 A32 2.09164 -0.00003 -0.00031 0.00017 -0.00014 2.09149 A33 2.08814 0.00003 0.00035 -0.00024 0.00011 2.08825 A34 2.09505 -0.00000 0.00002 -0.00009 -0.00008 2.09497 A35 2.09076 -0.00000 0.00024 -0.00011 0.00014 2.09090 A36 2.09736 0.00000 -0.00026 0.00020 -0.00006 2.09730 A37 2.09031 0.00001 0.00007 -0.00005 0.00002 2.09033 A38 2.09667 0.00000 -0.00021 0.00017 -0.00004 2.09663 A39 2.09620 -0.00001 0.00014 -0.00012 0.00002 2.09622 A40 2.09708 0.00000 -0.00005 0.00013 0.00008 2.09716 A41 2.09564 -0.00003 -0.00003 -0.00012 -0.00014 2.09550 A42 2.09046 0.00002 0.00007 -0.00001 0.00007 2.09052 A43 2.10130 -0.00002 -0.00007 -0.00006 -0.00014 2.10116 A44 2.08966 0.00004 -0.00025 0.00027 0.00002 2.08968 A45 2.09221 -0.00002 0.00032 -0.00020 0.00012 2.09234 A46 1.87660 0.00001 0.00025 -0.00007 0.00017 1.87678 D1 1.28868 -0.00001 0.00672 -0.00007 0.00666 1.29534 D2 -1.81404 -0.00003 0.00605 0.00076 0.00682 -1.80722 D3 -2.85467 0.00006 0.00709 0.00013 0.00722 -2.84744 D4 0.32580 0.00004 0.00643 0.00096 0.00739 0.33319 D5 -0.78781 0.00001 0.00744 -0.00008 0.00736 -0.78045 D6 2.39266 -0.00000 0.00678 0.00076 0.00752 2.40018 D7 -2.15776 0.00010 0.01526 -0.00008 0.01519 -2.14257 D8 1.01170 0.00012 0.01361 0.00040 0.01401 1.02572 D9 2.03692 -0.00006 0.01530 -0.00045 0.01486 2.05178 D10 -1.07680 -0.00004 0.01365 0.00003 0.01368 -1.06312 D11 -0.08084 0.00000 0.01498 -0.00045 0.01452 -0.06631 D12 3.08863 0.00003 0.01333 0.00003 0.01334 3.10197 D13 -3.07330 -0.00016 -0.00885 -0.00145 -0.01029 -3.08359 D14 -0.95387 0.00001 -0.01039 -0.00018 -0.01056 -0.96442 D15 1.15387 -0.00005 -0.00984 -0.00048 -0.01033 1.14354 D16 0.38227 -0.00004 -0.00232 -0.00023 -0.00255 0.37972 D17 -2.77849 -0.00004 -0.00299 0.00016 -0.00283 -2.78132 D18 -2.79849 -0.00003 -0.00165 -0.00107 -0.00272 -2.80121 D19 0.32395 -0.00002 -0.00233 -0.00067 -0.00301 0.32094 D20 3.11978 0.00000 -0.00072 0.00033 -0.00038 3.11940 D21 0.00099 -0.00001 -0.00060 -0.00007 -0.00067 0.00032 D22 -0.00243 -0.00001 -0.00003 -0.00007 -0.00010 -0.00253 D23 -3.12122 -0.00002 0.00009 -0.00047 -0.00038 -3.12160 D24 -3.13129 -0.00000 0.00068 -0.00046 0.00022 -3.13107 D25 0.01715 0.00000 0.00019 0.00008 0.00028 0.01743 D26 -0.00799 0.00000 0.00003 -0.00008 -0.00006 -0.00805 D27 3.14045 0.00001 -0.00046 0.00046 0.00000 3.14045 D28 0.01005 0.00001 0.00012 -0.00001 0.00011 0.01016 D29 -3.12942 -0.00000 0.00009 -0.00016 -0.00007 -3.12949 D30 3.12934 0.00002 0.00000 0.00039 0.00039 3.12973 D31 -0.01013 0.00001 -0.00002 0.00023 0.00021 -0.00992 D32 -0.00729 0.00000 -0.00020 0.00023 0.00003 -0.00726 D33 3.13567 -0.00001 -0.00001 -0.00011 -0.00011 3.13556 D34 3.13217 0.00001 -0.00017 0.00038 0.00021 3.13238 D35 -0.00805 0.00000 0.00002 0.00005 0.00007 -0.00798 D36 -0.00309 -0.00001 0.00020 -0.00038 -0.00018 -0.00327 D37 3.13858 -0.00001 0.00037 -0.00047 -0.00010 3.13848 D38 3.13713 -0.00000 0.00000 -0.00004 -0.00004 3.13709 D39 -0.00438 0.00000 0.00018 -0.00014 0.00004 -0.00434 D40 0.01078 0.00000 -0.00011 0.00030 0.00019 0.01097 D41 -3.13778 0.00000 0.00038 -0.00024 0.00014 -3.13765 D42 -3.13090 0.00000 -0.00029 0.00040 0.00012 -3.13078 D43 0.00373 -0.00000 0.00020 -0.00015 0.00006 0.00379 D44 -3.11550 0.00002 -0.00206 0.00093 -0.00114 -3.11665 D45 0.01902 0.00004 -0.00121 0.00032 -0.00090 0.01813 D46 -0.00148 0.00001 -0.00043 0.00046 0.00003 -0.00146 D47 3.13305 0.00002 0.00042 -0.00015 0.00028 3.13332 D48 3.11384 -0.00003 0.00200 -0.00086 0.00111 3.11495 D49 -0.02235 -0.00003 0.00248 -0.00114 0.00132 -0.02103 D50 -0.00030 -0.00000 0.00035 -0.00039 -0.00004 -0.00034 D51 -3.13649 -0.00000 0.00083 -0.00067 0.00017 -3.13632 D52 0.00076 -0.00001 0.00018 -0.00014 0.00004 0.00079 D53 3.13775 0.00001 0.00035 -0.00034 0.00001 3.13776 D54 -3.13379 -0.00002 -0.00066 0.00046 -0.00021 -3.13400 D55 0.00321 -0.00001 -0.00050 0.00027 -0.00024 0.00297 D56 0.00176 0.00000 0.00015 -0.00024 -0.00009 0.00167 D57 3.14136 0.00000 0.00010 -0.00020 -0.00010 3.14126 D58 -3.13522 -0.00001 -0.00002 -0.00005 -0.00006 -3.13528 D59 0.00438 -0.00001 -0.00007 -0.00000 -0.00008 0.00430 D60 -0.00353 0.00000 -0.00023 0.00031 0.00008 -0.00346 D61 3.14094 0.00000 -0.00064 0.00051 -0.00013 3.14081 D62 3.14005 0.00000 -0.00018 0.00026 0.00009 3.14014 D63 0.00134 -0.00000 -0.00058 0.00047 -0.00012 0.00122 D64 0.00281 -0.00000 -0.00002 0.00001 -0.00001 0.00280 D65 3.13900 -0.00000 -0.00051 0.00029 -0.00022 3.13877 D66 3.14153 -0.00000 0.00039 -0.00019 0.00019 -3.14146 D67 -0.00547 -0.00000 -0.00011 0.00009 -0.00002 -0.00548 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.057692 0.001800 NO RMS Displacement 0.013126 0.001200 NO Predicted change in Energy=-1.186464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302286 0.109958 -0.225184 2 6 0 0.068257 0.175038 1.292414 3 6 0 1.242369 0.062668 2.209691 4 6 0 2.556436 0.337732 1.813834 5 6 0 3.600910 0.238409 2.726444 6 6 0 3.348118 -0.147530 4.038901 7 6 0 2.043291 -0.427041 4.442521 8 6 0 0.999346 -0.316279 3.536760 9 1 0 -0.017546 -0.527383 3.840704 10 1 0 1.843553 -0.730564 5.462937 11 1 0 4.164316 -0.229589 4.746574 12 1 0 4.612093 0.464617 2.411445 13 1 0 2.778305 0.650503 0.802946 14 8 0 -1.061007 0.274990 1.732668 15 6 0 0.606684 -1.319131 -0.652756 16 6 0 1.791070 -1.622387 -1.323812 17 6 0 2.054275 -2.924895 -1.740309 18 6 0 1.132439 -3.935884 -1.489046 19 6 0 -0.054524 -3.639690 -0.821600 20 6 0 -0.315373 -2.339891 -0.404436 21 1 0 -1.240869 -2.114098 0.111825 22 1 0 -0.776218 -4.423284 -0.624033 23 1 0 1.335491 -4.949682 -1.812661 24 1 0 2.976474 -3.146788 -2.263852 25 1 0 2.510758 -0.837836 -1.529187 26 8 0 -0.865085 0.625554 -0.856808 27 1 0 -0.742877 0.537239 -1.810328 28 1 0 1.161637 0.738600 -0.473425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536915 0.000000 3 C 2.610480 1.494176 0.000000 4 C 3.048060 2.547426 1.399690 0.000000 5 C 4.428265 3.813148 2.420875 1.390557 0.000000 6 C 5.246505 4.290073 2.797208 2.411050 1.391186 7 C 5.010682 3.766488 2.422152 2.785352 2.411207 8 C 3.849648 2.478993 1.401347 2.412619 2.780725 9 H 4.127945 2.644718 2.143770 3.388511 3.862802 10 H 5.952873 4.622234 3.402094 3.868514 3.393465 11 H 6.304676 5.373327 3.880588 3.392358 2.148807 12 H 5.064783 4.688553 3.399604 2.144520 1.082998 13 H 2.734943 2.794639 2.164158 1.081179 2.132216 14 O 2.391440 1.216162 2.361815 3.618897 4.766802 15 C 1.522423 2.511202 3.241461 3.553983 4.776015 16 C 2.534656 3.611574 3.952990 3.777920 4.810682 17 C 3.817775 4.769829 5.018687 4.850652 5.687745 18 C 4.319183 5.076287 5.448042 5.585747 6.425607 19 C 3.813514 4.363059 4.957632 5.438980 6.402380 20 C 2.532862 3.057996 3.877178 4.509730 5.638024 21 H 2.727880 2.889247 3.912266 4.829889 5.984426 22 H 4.676808 5.052769 5.677011 6.302146 7.219164 23 H 5.402551 6.124552 6.427413 6.526784 7.256162 24 H 4.681223 5.669152 5.772375 5.380133 6.062386 25 H 2.734244 3.866932 4.049559 3.543986 4.522956 26 O 1.423918 2.386053 3.763193 4.349940 5.738876 27 H 1.946181 3.227405 4.508545 4.905082 6.288091 28 H 1.093297 2.152038 2.768124 2.708821 4.054554 6 7 8 9 10 6 C 0.000000 7 C 1.394133 0.000000 8 C 2.407769 1.386540 0.000000 9 H 3.392826 2.149256 1.082135 0.000000 10 H 2.152097 1.083176 2.143473 2.477219 0.000000 11 H 1.083381 2.151786 3.389425 4.289202 2.479938 12 H 2.149644 3.393975 3.863686 4.945746 4.290090 13 H 3.381264 3.866245 3.401926 4.293271 4.949406 14 O 4.993757 4.180049 2.801677 2.485242 4.833478 15 C 5.558755 5.368567 4.325730 4.605183 6.267213 16 C 5.775664 5.894325 5.094890 5.580533 6.845295 17 C 6.541181 6.668341 5.980402 6.417804 7.533010 18 C 7.058261 6.951627 6.194996 6.430130 7.688291 19 C 6.884593 6.514055 5.581308 5.605791 7.180607 20 C 6.162050 5.719727 4.621311 4.625483 6.455769 21 H 6.352017 5.690940 4.469999 4.233051 6.329473 22 H 7.552163 7.041986 6.110018 5.973902 7.586210 23 H 7.832758 7.751294 7.085035 7.303969 8.425758 24 H 6.989876 7.296800 6.750401 7.286359 8.174650 25 H 5.672857 6.004046 5.312269 5.943436 7.024704 26 O 6.505129 6.135918 4.864832 4.910622 7.008206 27 H 7.170679 6.913081 5.688162 5.796006 7.822872 28 H 5.091857 5.128601 4.149781 4.648106 6.153360 11 12 13 14 15 11 H 0.000000 12 H 2.476944 0.000000 13 H 4.271743 2.446344 0.000000 14 O 6.053282 5.716708 3.968086 0.000000 15 C 6.557180 5.349242 3.273296 3.318533 0.000000 16 C 6.664966 5.125027 3.265542 4.590909 1.394651 17 C 7.334616 5.938710 4.447003 5.657368 2.420076 18 C 7.862051 6.832732 5.384891 5.737779 2.796997 19 C 7.773799 7.005371 5.391644 4.781424 2.418821 20 C 7.145200 6.330431 4.468900 3.458437 1.397784 21 H 7.365345 6.796704 4.926909 2.892616 2.151745 22 H 8.416613 7.882867 6.357218 5.263927 3.398383 23 H 8.561839 7.608799 6.347061 6.753499 3.880392 24 H 7.685511 6.129918 4.885073 6.631891 3.398803 25 H 6.518389 4.651943 2.779493 4.963424 2.150645 26 O 7.577865 6.380192 4.003711 2.620433 2.447354 27 H 8.225664 6.819410 4.386429 3.566904 2.570486 28 H 6.099333 4.505906 2.061674 3.165742 2.138783 16 17 18 19 20 16 C 0.000000 17 C 1.392578 0.000000 18 C 2.411092 1.391048 0.000000 19 C 2.779918 2.408732 1.393591 0.000000 20 C 2.407730 2.782448 2.412412 1.389801 0.000000 21 H 3.390499 3.865976 3.393270 2.146189 1.083537 22 H 3.863377 3.391597 2.151460 1.083464 2.145025 23 H 3.393732 2.149802 1.083394 2.151842 3.394033 24 H 2.147709 1.083413 2.150223 3.392637 3.865846 25 H 1.084274 2.146803 3.391058 3.864160 3.392380 26 O 3.510910 4.680697 5.019616 4.341723 3.049703 27 H 3.364754 4.451442 4.860953 4.347200 3.230660 28 H 2.587201 3.977813 4.783633 4.557378 3.415175 21 22 23 24 25 21 H 0.000000 22 H 2.467737 0.000000 23 H 4.287402 2.479767 0.000000 24 H 4.949370 4.289655 2.479279 0.000000 25 H 4.289110 4.947620 4.285894 2.467363 0.000000 26 O 2.930044 5.054983 6.069551 5.564882 3.740310 27 H 3.312440 5.100510 5.867361 5.254647 3.543446 28 H 3.775241 5.515706 5.846395 4.647097 2.328071 26 27 28 26 O 0.000000 27 H 0.965368 0.000000 28 H 2.065760 2.335601 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681407 1.236438 0.898432 2 6 0 -0.554146 1.432732 0.005691 3 6 0 -1.626155 0.391950 0.017181 4 6 0 -1.810434 -0.510434 1.071163 5 6 0 -2.845614 -1.437969 1.029581 6 6 0 -3.699690 -1.483585 -0.067629 7 6 0 -3.522700 -0.591469 -1.124233 8 6 0 -2.498594 0.342123 -1.078328 9 1 0 -2.354771 1.041501 -1.891471 10 1 0 -4.184215 -0.626340 -1.981235 11 1 0 -4.502013 -2.210863 -0.100175 12 1 0 -2.985242 -2.123705 1.856112 13 1 0 -1.167723 -0.488427 1.940292 14 8 0 -0.631577 2.401118 -0.725938 15 6 0 1.594230 0.168890 0.311176 16 6 0 1.940925 -0.957403 1.057041 17 6 0 2.799687 -1.918237 0.529215 18 6 0 3.320013 -1.758979 -0.750984 19 6 0 2.980309 -0.634605 -1.500971 20 6 0 2.121502 0.322725 -0.974172 21 1 0 1.862449 1.196517 -1.560201 22 1 0 3.383385 -0.505364 -2.498328 23 1 0 3.988493 -2.505374 -1.163019 24 1 0 3.064092 -2.786929 1.120187 25 1 0 1.544584 -1.084291 2.058272 26 8 0 1.329378 2.499509 1.009470 27 1 0 2.134500 2.368903 1.525858 28 1 0 0.349622 0.906303 1.886474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8154712 0.3732254 0.3169147 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.0980844691 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.001914 0.001215 0.000614 Ang= -0.27 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= 14113683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 333. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1828 518. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1079. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 1975 1945. Error on total polarization charges = 0.01744 SCF Done: E(RB3LYP) = -691.370169100 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082729 -0.000064447 0.000139300 2 6 -0.000034522 0.000070369 -0.000148711 3 6 0.000028512 -0.000000962 0.000018271 4 6 -0.000006199 0.000007035 -0.000002303 5 6 -0.000005717 0.000000200 -0.000012346 6 6 -0.000002279 -0.000001744 0.000011493 7 6 0.000014749 0.000007402 -0.000000356 8 6 0.000002244 0.000001385 -0.000014880 9 1 -0.000000968 -0.000008454 0.000005923 10 1 0.000002757 0.000002757 -0.000001793 11 1 0.000004345 0.000009266 -0.000004687 12 1 -0.000001759 0.000010279 -0.000006026 13 1 -0.000002732 0.000000402 0.000015620 14 8 0.000002491 -0.000003813 0.000029341 15 6 0.000049679 0.000012891 0.000035652 16 6 -0.000065993 0.000061303 0.000019760 17 6 -0.000039666 -0.000077270 -0.000028705 18 6 0.000085636 0.000015496 -0.000024076 19 6 -0.000056547 0.000045985 0.000033529 20 6 -0.000008412 -0.000072561 -0.000036661 21 1 0.000003747 -0.000019020 0.000022976 22 1 0.000012746 -0.000013588 -0.000001657 23 1 -0.000006693 -0.000002869 0.000003680 24 1 0.000005354 0.000015401 0.000003891 25 1 0.000022138 0.000008534 -0.000001960 26 8 -0.000103825 -0.000059383 -0.000024727 27 1 0.000026674 0.000054782 -0.000006047 28 1 -0.000008489 0.000000625 -0.000024499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148711 RMS 0.000038701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090171 RMS 0.000020018 Search for a local minimum. Step number 17 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 11 12 13 14 15 16 17 DE= 3.38D-07 DEPred=-1.19D-06 R=-2.85D-01 Trust test=-2.85D-01 RLast= 4.35D-02 DXMaxT set to 6.72D-01 ITU= -1 1 0 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 Eigenvalues --- 0.00129 0.00325 0.00507 0.00631 0.01678 Eigenvalues --- 0.01744 0.02090 0.02105 0.02153 0.02169 Eigenvalues --- 0.02181 0.02185 0.02192 0.02195 0.02198 Eigenvalues --- 0.02202 0.02205 0.02207 0.02210 0.02217 Eigenvalues --- 0.02227 0.02250 0.03931 0.06435 0.06849 Eigenvalues --- 0.08270 0.15419 0.15827 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16013 0.16055 Eigenvalues --- 0.16101 0.16175 0.19749 0.20393 0.21735 Eigenvalues --- 0.22001 0.22044 0.22106 0.23073 0.23586 Eigenvalues --- 0.24835 0.25267 0.25657 0.27947 0.31894 Eigenvalues --- 0.32394 0.34230 0.35182 0.35569 0.35583 Eigenvalues --- 0.35587 0.35589 0.35613 0.35634 0.35645 Eigenvalues --- 0.35750 0.35785 0.39997 0.41428 0.42257 Eigenvalues --- 0.42566 0.42807 0.44392 0.44627 0.46215 Eigenvalues --- 0.46401 0.46715 0.47045 0.47154 0.47559 Eigenvalues --- 0.47759 0.54371 0.97007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.78526803D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43278 0.31437 0.00000 0.25285 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00787694 RMS(Int)= 0.00001734 Iteration 2 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90435 -0.00009 -0.00055 -0.00011 -0.00066 2.90369 R2 2.87696 0.00000 -0.00035 0.00047 0.00012 2.87708 R3 2.69082 0.00007 0.00067 -0.00059 0.00008 2.69090 R4 2.06603 0.00000 0.00008 0.00001 0.00008 2.06612 R5 2.82358 0.00004 0.00028 -0.00016 0.00012 2.82370 R6 2.29821 0.00001 -0.00008 0.00017 0.00009 2.29831 R7 2.64503 -0.00001 -0.00009 0.00011 0.00001 2.64504 R8 2.64816 -0.00000 -0.00003 0.00001 -0.00003 2.64814 R9 2.62777 -0.00000 0.00003 -0.00006 -0.00004 2.62774 R10 2.04313 -0.00002 -0.00001 0.00000 -0.00001 2.04312 R11 2.62896 0.00001 0.00000 0.00003 0.00004 2.62900 R12 2.04657 0.00000 0.00001 -0.00000 0.00000 2.04657 R13 2.63453 -0.00001 -0.00003 -0.00000 -0.00003 2.63450 R14 2.04729 0.00000 -0.00000 0.00000 0.00000 2.04730 R15 2.62018 0.00000 0.00006 -0.00004 0.00002 2.62020 R16 2.04691 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R17 2.04494 0.00001 0.00003 -0.00003 -0.00000 2.04494 R18 2.63551 -0.00004 -0.00003 -0.00025 -0.00028 2.63523 R19 2.64143 0.00005 0.00005 0.00027 0.00032 2.64175 R20 2.63159 0.00005 0.00012 0.00012 0.00024 2.63183 R21 2.04898 0.00002 -0.00007 0.00019 0.00012 2.04910 R22 2.62870 -0.00004 -0.00010 -0.00014 -0.00025 2.62845 R23 2.04735 -0.00000 0.00000 -0.00001 -0.00001 2.04734 R24 2.63351 0.00004 0.00008 0.00019 0.00027 2.63377 R25 2.04732 -0.00000 -0.00001 0.00002 0.00001 2.04732 R26 2.62634 -0.00003 -0.00008 -0.00019 -0.00026 2.62608 R27 2.04745 0.00000 0.00000 -0.00000 -0.00000 2.04745 R28 2.04759 0.00000 0.00001 0.00002 0.00004 2.04763 R29 1.82428 0.00001 0.00000 0.00002 0.00002 1.82430 A1 1.92572 0.00008 0.00105 -0.00021 0.00084 1.92656 A2 1.87322 -0.00003 -0.00004 0.00011 0.00007 1.87329 A3 1.89604 -0.00001 -0.00011 -0.00024 -0.00035 1.89570 A4 1.95977 -0.00003 -0.00072 0.00037 -0.00035 1.95941 A5 1.89528 -0.00001 -0.00005 -0.00000 -0.00005 1.89523 A6 1.91291 0.00001 -0.00012 -0.00004 -0.00016 1.91274 A7 2.07527 0.00002 -0.00027 0.00016 -0.00011 2.07516 A8 2.09708 0.00002 0.00058 -0.00042 0.00016 2.09724 A9 2.11016 -0.00004 -0.00031 0.00026 -0.00006 2.11011 A10 2.15235 0.00003 0.00004 0.00002 0.00005 2.15240 A11 2.05491 -0.00002 -0.00009 0.00010 0.00001 2.05492 A12 2.07577 -0.00001 0.00005 -0.00011 -0.00006 2.07571 A13 2.10079 0.00000 -0.00002 0.00003 0.00001 2.10079 A14 2.11057 0.00000 -0.00011 0.00021 0.00010 2.11067 A15 2.07162 -0.00001 0.00013 -0.00023 -0.00010 2.07152 A16 2.09726 0.00000 0.00002 0.00003 0.00005 2.09731 A17 2.08921 -0.00000 -0.00004 0.00000 -0.00003 2.08918 A18 2.09671 -0.00000 0.00002 -0.00003 -0.00001 2.09670 A19 2.09303 -0.00001 -0.00003 -0.00002 -0.00005 2.09299 A20 2.09481 0.00000 -0.00000 0.00002 0.00002 2.09483 A21 2.09534 0.00001 0.00003 -0.00001 0.00003 2.09537 A22 2.09387 0.00000 0.00001 -0.00003 -0.00001 2.09385 A23 2.09614 0.00000 0.00004 -0.00002 0.00001 2.09615 A24 2.09318 -0.00000 -0.00005 0.00005 -0.00000 2.09318 A25 2.10558 0.00001 -0.00004 0.00010 0.00006 2.10565 A26 2.07340 0.00000 0.00015 -0.00018 -0.00004 2.07336 A27 2.10419 -0.00001 -0.00011 0.00008 -0.00003 2.10416 A28 2.10487 -0.00004 0.00022 -0.00050 -0.00028 2.10459 A29 2.09869 0.00005 -0.00017 0.00042 0.00025 2.09894 A30 2.07932 -0.00001 -0.00009 0.00007 -0.00001 2.07931 A31 2.10342 0.00000 -0.00002 0.00007 0.00005 2.10347 A32 2.09149 0.00001 0.00025 -0.00031 -0.00006 2.09143 A33 2.08825 -0.00001 -0.00024 0.00025 0.00001 2.08826 A34 2.09497 0.00001 0.00009 -0.00014 -0.00005 2.09492 A35 2.09090 -0.00002 -0.00028 0.00027 -0.00001 2.09089 A36 2.09730 0.00001 0.00019 -0.00013 0.00006 2.09736 A37 2.09033 -0.00000 -0.00009 0.00013 0.00005 2.09037 A38 2.09663 0.00002 0.00019 -0.00010 0.00008 2.09672 A39 2.09622 -0.00001 -0.00010 -0.00003 -0.00013 2.09609 A40 2.09716 0.00000 0.00001 -0.00003 -0.00002 2.09714 A41 2.09550 -0.00001 0.00001 -0.00021 -0.00021 2.09529 A42 2.09052 0.00001 -0.00001 0.00024 0.00023 2.09075 A43 2.10116 0.00001 0.00009 -0.00010 -0.00001 2.10115 A44 2.08968 0.00001 0.00005 0.00006 0.00012 2.08980 A45 2.09234 -0.00001 -0.00015 0.00004 -0.00011 2.09223 A46 1.87678 -0.00001 -0.00009 -0.00007 -0.00015 1.87662 D1 1.29534 0.00000 -0.00067 -0.00290 -0.00358 1.29176 D2 -1.80722 0.00001 -0.00061 -0.00274 -0.00335 -1.81057 D3 -2.84744 -0.00001 -0.00095 -0.00251 -0.00346 -2.85090 D4 0.33319 -0.00000 -0.00088 -0.00235 -0.00323 0.32996 D5 -0.78045 -0.00003 -0.00117 -0.00263 -0.00380 -0.78425 D6 2.40018 -0.00001 -0.00110 -0.00247 -0.00357 2.39661 D7 -2.14257 -0.00003 -0.00742 -0.00103 -0.00845 -2.15102 D8 1.02572 -0.00001 -0.00610 -0.00056 -0.00666 1.01906 D9 2.05178 -0.00003 -0.00761 -0.00127 -0.00887 2.04291 D10 -1.06312 -0.00000 -0.00628 -0.00080 -0.00708 -1.07020 D11 -0.06631 -0.00000 -0.00696 -0.00144 -0.00840 -0.07472 D12 3.10197 0.00002 -0.00564 -0.00098 -0.00661 3.09536 D13 -3.08359 -0.00007 0.00621 -0.01658 -0.01037 -3.09396 D14 -0.96442 -0.00001 0.00704 -0.01654 -0.00950 -0.97392 D15 1.14354 -0.00004 0.00642 -0.01633 -0.00991 1.13363 D16 0.37972 0.00001 0.00751 -0.01036 -0.00285 0.37687 D17 -2.78132 0.00001 0.00715 -0.00971 -0.00256 -2.78388 D18 -2.80121 -0.00000 0.00747 -0.01054 -0.00307 -2.80428 D19 0.32094 0.00000 0.00710 -0.00989 -0.00279 0.31815 D20 3.11940 0.00000 -0.00035 0.00073 0.00038 3.11977 D21 0.00032 0.00000 -0.00002 0.00003 0.00001 0.00033 D22 -0.00253 0.00000 0.00002 0.00006 0.00009 -0.00244 D23 -3.12160 0.00000 0.00035 -0.00063 -0.00028 -3.12189 D24 -3.13107 -0.00000 0.00008 -0.00023 -0.00015 -3.13122 D25 0.01743 -0.00000 0.00032 -0.00047 -0.00015 0.01728 D26 -0.00805 0.00000 -0.00027 0.00039 0.00012 -0.00793 D27 3.14045 0.00000 -0.00003 0.00015 0.00013 3.14058 D28 0.01016 -0.00000 0.00018 -0.00040 -0.00022 0.00994 D29 -3.12949 0.00000 0.00029 -0.00045 -0.00016 -3.12965 D30 3.12973 -0.00000 -0.00014 0.00028 0.00015 3.12988 D31 -0.00992 0.00000 -0.00003 0.00023 0.00020 -0.00971 D32 -0.00726 0.00000 -0.00014 0.00029 0.00014 -0.00712 D33 3.13556 0.00000 -0.00007 0.00023 0.00016 3.13572 D34 3.13238 -0.00000 -0.00025 0.00034 0.00009 3.13247 D35 -0.00798 -0.00000 -0.00018 0.00028 0.00010 -0.00788 D36 -0.00327 0.00000 -0.00011 0.00017 0.00006 -0.00321 D37 3.13848 -0.00000 -0.00014 0.00013 -0.00001 3.13848 D38 3.13709 0.00000 -0.00018 0.00022 0.00004 3.13714 D39 -0.00434 -0.00000 -0.00021 0.00019 -0.00002 -0.00436 D40 0.01097 -0.00000 0.00031 -0.00051 -0.00019 0.01078 D41 -3.13765 -0.00000 0.00007 -0.00027 -0.00020 -3.13785 D42 -3.13078 -0.00000 0.00035 -0.00047 -0.00013 -3.13091 D43 0.00379 -0.00000 0.00010 -0.00024 -0.00013 0.00365 D44 -3.11665 0.00002 0.00149 0.00033 0.00181 -3.11483 D45 0.01813 0.00002 0.00140 0.00051 0.00191 0.02004 D46 -0.00146 0.00000 0.00018 -0.00013 0.00005 -0.00140 D47 3.13332 -0.00000 0.00010 0.00005 0.00014 3.13347 D48 3.11495 -0.00002 -0.00143 -0.00020 -0.00163 3.11332 D49 -0.02103 -0.00003 -0.00147 -0.00041 -0.00188 -0.02291 D50 -0.00034 0.00000 -0.00014 0.00027 0.00014 -0.00020 D51 -3.13632 -0.00000 -0.00017 0.00006 -0.00012 -3.13644 D52 0.00079 -0.00000 -0.00008 -0.00013 -0.00022 0.00058 D53 3.13776 0.00000 -0.00000 0.00011 0.00011 3.13787 D54 -3.13400 -0.00000 0.00000 -0.00031 -0.00031 -3.13431 D55 0.00297 0.00000 0.00008 -0.00007 0.00001 0.00299 D56 0.00167 0.00000 -0.00006 0.00026 0.00019 0.00186 D57 3.14126 0.00000 -0.00025 0.00045 0.00020 3.14145 D58 -3.13528 -0.00000 -0.00014 0.00001 -0.00013 -3.13542 D59 0.00430 -0.00000 -0.00033 0.00020 -0.00013 0.00418 D60 -0.00346 -0.00000 0.00011 -0.00011 -0.00001 -0.00346 D61 3.14081 -0.00000 0.00010 -0.00012 -0.00002 3.14079 D62 3.14014 0.00000 0.00029 -0.00031 -0.00001 3.14013 D63 0.00122 0.00000 0.00029 -0.00032 -0.00003 0.00119 D64 0.00280 -0.00000 -0.00001 -0.00015 -0.00016 0.00264 D65 3.13877 0.00000 0.00003 0.00007 0.00009 3.13887 D66 -3.14146 -0.00000 -0.00000 -0.00014 -0.00015 3.14158 D67 -0.00548 0.00000 0.00003 0.00007 0.00011 -0.00538 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.028128 0.001800 NO RMS Displacement 0.007876 0.001200 NO Predicted change in Energy=-8.059299D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301964 0.110330 -0.225320 2 6 0 0.067263 0.177358 1.291734 3 6 0 1.240700 0.062872 2.209712 4 6 0 2.556053 0.331096 1.813414 5 6 0 3.599864 0.229749 2.726531 6 6 0 3.345118 -0.151188 4.040093 7 6 0 2.038995 -0.423790 4.444194 8 6 0 0.995781 -0.311216 3.537796 9 1 0 -0.022071 -0.517154 3.842065 10 1 0 1.837665 -0.723415 5.465447 11 1 0 4.160792 -0.234691 4.748205 12 1 0 4.612103 0.450530 2.411075 13 1 0 2.779665 0.639767 0.801655 14 8 0 -1.062002 0.280291 1.731436 15 6 0 0.608152 -1.318736 -0.651916 16 6 0 1.788429 -1.618986 -1.331211 17 6 0 2.052481 -2.921105 -1.748809 18 6 0 1.135609 -3.934537 -1.490058 19 6 0 -0.047499 -3.641361 -0.814191 20 6 0 -0.309207 -2.342139 -0.396228 21 1 0 -1.231622 -2.118831 0.126630 22 1 0 -0.765234 -4.427120 -0.610891 23 1 0 1.339264 -4.948027 -1.814268 24 1 0 2.971585 -3.140641 -2.278736 25 1 0 2.504392 -0.832424 -1.542177 26 8 0 -0.865598 0.623948 -0.858301 27 1 0 -0.738737 0.542973 -1.811876 28 1 0 1.160703 0.739798 -0.473779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536565 0.000000 3 C 2.610146 1.494237 0.000000 4 C 3.047309 2.547521 1.399696 0.000000 5 C 4.427622 3.813222 2.420869 1.390538 0.000000 6 C 5.246230 4.290193 2.797265 2.411083 1.391206 7 C 5.010681 3.766578 2.422194 2.785355 2.411180 8 C 3.849692 2.479041 1.401333 2.412572 2.780655 9 H 4.128239 2.644714 2.143734 3.388462 3.862731 10 H 5.953011 4.622294 3.402121 3.868516 3.393454 11 H 6.304406 5.373449 3.880647 3.392388 2.148839 12 H 5.063953 4.688616 3.399586 2.144483 1.082999 13 H 2.733859 2.794840 2.164220 1.081174 2.132133 14 O 2.391273 1.216212 2.361875 3.619339 4.767154 15 C 1.522487 2.511700 3.240042 3.548819 4.770959 16 C 2.534385 3.615122 3.958130 3.778986 4.812940 17 C 3.817712 4.773518 5.023246 4.849725 5.687789 18 C 4.319198 5.078131 5.447809 5.579087 6.418213 19 C 3.813670 4.362420 4.952251 5.428003 6.389481 20 C 2.533248 3.055947 3.870041 4.498713 5.625573 21 H 2.728537 2.883930 3.900184 4.816001 5.968130 22 H 4.677182 5.051163 5.669180 6.288786 7.202701 23 H 5.402566 6.126566 6.427382 6.519954 7.248348 24 H 4.681048 5.673841 5.779674 5.382502 6.066875 25 H 2.733786 3.871733 4.058959 3.551963 4.533227 26 O 1.423963 2.385859 3.763510 4.351037 5.739928 27 H 1.946123 3.227337 4.507974 4.903392 6.286390 28 H 1.093341 2.151508 2.768709 2.710219 4.056062 6 7 8 9 10 6 C 0.000000 7 C 1.394118 0.000000 8 C 2.407757 1.386552 0.000000 9 H 3.392802 2.149249 1.082134 0.000000 10 H 2.152090 1.083175 2.143482 2.477203 0.000000 11 H 1.083383 2.151790 3.389430 4.289197 2.479961 12 H 2.149655 3.393950 3.863618 4.945677 4.290087 13 H 3.381247 3.866243 3.401923 4.293284 4.949403 14 O 4.993874 4.179829 2.801301 2.484377 4.833046 15 C 5.555997 5.368294 4.326551 4.608208 6.268034 16 C 5.781749 5.903099 5.103507 5.590593 6.855584 17 C 6.546353 6.677578 5.989685 6.429667 7.544633 18 C 7.055369 6.953905 6.198977 6.438188 7.693064 19 C 6.874245 6.508213 5.578359 5.607320 7.176497 20 C 6.151041 5.711725 4.615646 4.623434 6.448920 21 H 6.335090 5.675514 4.457000 4.222894 6.314323 22 H 7.537257 7.031660 6.103560 5.972348 7.577229 23 H 7.829857 7.754141 7.089611 7.313000 8.431489 24 H 7.000283 7.310868 6.763246 7.301292 8.191528 25 H 5.686180 6.018323 5.324818 5.955877 7.040114 26 O 6.505785 6.136031 4.864662 4.909898 7.008054 27 H 7.169746 6.912947 5.688337 5.796941 7.823108 28 H 5.093188 5.129501 4.150248 4.648160 6.154159 11 12 13 14 15 11 H 0.000000 12 H 2.476971 0.000000 13 H 4.271702 2.446195 0.000000 14 O 6.053401 5.717199 3.968894 0.000000 15 C 6.554213 5.342643 3.265589 3.320643 0.000000 16 C 6.671107 5.124523 3.260925 4.594781 1.394505 17 C 7.339821 5.934999 4.439985 5.662248 2.420092 18 C 7.858531 6.821558 5.373930 5.742150 2.796981 19 C 7.762433 6.989836 5.378836 4.784223 2.418843 20 C 7.133541 6.316585 4.457333 3.459883 1.397956 21 H 7.347589 6.780076 4.914870 2.891360 2.151989 22 H 8.400125 7.863810 6.343102 5.266335 3.398518 23 H 8.558190 7.596671 6.335712 6.758210 3.880379 24 H 7.696536 6.130427 4.880279 6.637325 3.398778 25 H 6.532216 4.660109 2.781487 4.967277 2.150532 26 O 7.578573 6.381545 4.005453 2.619812 2.447153 27 H 8.224645 6.817136 4.383955 3.567711 2.574020 28 H 6.100759 4.507573 2.063437 3.164575 2.138833 16 17 18 19 20 16 C 0.000000 17 C 1.392704 0.000000 18 C 2.411054 1.390918 0.000000 19 C 2.779918 2.408775 1.393733 0.000000 20 C 2.407742 2.782490 2.412403 1.389663 0.000000 21 H 3.390553 3.866038 3.393265 2.146017 1.083557 22 H 3.863376 3.391528 2.151459 1.083463 2.145037 23 H 3.393760 2.149739 1.083397 2.151892 3.393957 24 H 2.147812 1.083407 2.150138 3.392710 3.865882 25 H 1.084339 2.146976 3.391075 3.864226 3.392460 26 O 3.506887 4.677135 5.018340 4.343282 3.052992 27 H 3.360308 4.449125 4.864651 4.356815 3.242288 28 H 2.587101 3.977836 4.783603 4.557433 3.415405 21 22 23 24 25 21 H 0.000000 22 H 2.467722 0.000000 23 H 4.287294 2.479591 0.000000 24 H 4.949427 4.289587 2.479283 0.000000 25 H 4.289238 4.947685 4.285994 2.467520 0.000000 26 O 2.937159 5.058120 6.068130 5.560013 3.734373 27 H 3.329556 5.113208 5.871045 5.249139 3.533035 28 H 3.775642 5.515893 5.846379 4.647039 2.327844 26 27 28 26 O 0.000000 27 H 0.965378 0.000000 28 H 2.065715 2.331762 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681280 1.238182 0.896630 2 6 0 -0.556268 1.433961 0.007149 3 6 0 -1.626315 0.391077 0.018973 4 6 0 -1.804536 -0.515879 1.070075 5 6 0 -2.837876 -1.445453 1.028865 6 6 0 -3.696357 -1.488433 -0.065034 7 6 0 -3.525477 -0.591708 -1.118718 8 6 0 -2.503029 0.343735 -1.073211 9 1 0 -2.363829 1.046554 -1.884188 10 1 0 -4.190389 -0.624463 -1.973170 11 1 0 -4.497334 -2.217210 -0.097232 12 1 0 -2.972674 -2.134843 1.853156 13 1 0 -1.158315 -0.496245 1.936649 14 8 0 -0.637103 2.403519 -0.722641 15 6 0 1.593150 0.170001 0.308882 16 6 0 1.949407 -0.950082 1.059308 17 6 0 2.809041 -1.910555 0.531913 18 6 0 3.320299 -1.757054 -0.752495 19 6 0 2.970957 -0.638688 -1.507287 20 6 0 2.111623 0.318188 -0.980888 21 1 0 1.845068 1.187164 -1.570739 22 1 0 3.367137 -0.514159 -2.508000 23 1 0 3.989249 -2.503125 -1.164362 24 1 0 3.080832 -2.774489 1.126487 25 1 0 1.559845 -1.072530 2.063817 26 8 0 1.329856 2.501218 1.005057 27 1 0 2.131382 2.372472 1.527489 28 1 0 0.351605 0.909219 1.885818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8150928 0.3734214 0.3169752 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.1327716484 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.51D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000242 -0.000773 -0.000583 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= 14126700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 540. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1726 230. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 540. Iteration 1 A^-1*A deviation from orthogonality is 9.04D-15 for 1975 1945. Error on total polarization charges = 0.01744 SCF Done: E(RB3LYP) = -691.370171119 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121362 -0.000066204 0.000076811 2 6 -0.000063628 -0.000014650 -0.000012479 3 6 0.000020946 0.000023237 0.000023006 4 6 -0.000003408 -0.000000928 -0.000002901 5 6 0.000006682 0.000007740 -0.000002351 6 6 -0.000002348 0.000006856 0.000001002 7 6 0.000009865 0.000002355 -0.000006562 8 6 -0.000006833 -0.000001219 -0.000005688 9 1 -0.000000613 -0.000004260 0.000006047 10 1 0.000002063 0.000002088 -0.000001118 11 1 0.000004199 0.000007252 -0.000007185 12 1 -0.000000923 0.000009187 -0.000004518 13 1 -0.000010022 0.000004203 -0.000003079 14 8 0.000029951 0.000012556 -0.000003564 15 6 -0.000104073 -0.000002166 0.000033861 16 6 0.000026136 0.000014080 -0.000029175 17 6 -0.000001981 0.000011054 0.000008833 18 6 -0.000016692 -0.000015474 0.000004006 19 6 0.000037917 -0.000036137 -0.000020182 20 6 0.000041301 0.000054738 -0.000013937 21 1 0.000000164 -0.000009378 0.000007928 22 1 0.000002432 -0.000001800 0.000008762 23 1 -0.000002225 0.000000840 0.000000134 24 1 0.000007641 0.000015571 -0.000000688 25 1 0.000004949 -0.000017579 -0.000000887 26 8 -0.000090142 -0.000012299 -0.000043462 27 1 0.000003696 0.000017464 -0.000000193 28 1 -0.000016416 -0.000007125 -0.000012422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121362 RMS 0.000028279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087264 RMS 0.000014299 Search for a local minimum. Step number 18 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 11 12 13 14 15 16 17 18 DE= -2.02D-06 DEPred=-8.06D-07 R= 2.51D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 1.1296D+00 8.3619D-02 Trust test= 2.51D+00 RLast= 2.79D-02 DXMaxT set to 6.72D-01 ITU= 1 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 Eigenvalues --- 0.00127 0.00243 0.00471 0.00618 0.01632 Eigenvalues --- 0.01735 0.02024 0.02102 0.02155 0.02169 Eigenvalues --- 0.02181 0.02186 0.02193 0.02195 0.02200 Eigenvalues --- 0.02202 0.02205 0.02209 0.02210 0.02215 Eigenvalues --- 0.02228 0.02264 0.03981 0.06311 0.06882 Eigenvalues --- 0.08257 0.15438 0.15654 0.15980 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16013 0.16058 Eigenvalues --- 0.16164 0.16212 0.18253 0.20426 0.21821 Eigenvalues --- 0.22000 0.22065 0.22081 0.23195 0.23565 Eigenvalues --- 0.24827 0.25382 0.25648 0.27974 0.32100 Eigenvalues --- 0.32447 0.34176 0.35184 0.35575 0.35584 Eigenvalues --- 0.35587 0.35589 0.35613 0.35634 0.35644 Eigenvalues --- 0.35751 0.35801 0.39958 0.41172 0.42262 Eigenvalues --- 0.42571 0.42902 0.44502 0.46226 0.46324 Eigenvalues --- 0.46708 0.47027 0.47141 0.47351 0.47756 Eigenvalues --- 0.48621 0.54374 0.97337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.51566429D-07. 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: 1.36684 -0.41393 -0.00078 0.09792 -0.10822 RFO-DIIS coefs: 0.04322 -0.00581 0.02076 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00130494 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90369 -0.00000 -0.00027 0.00014 -0.00014 2.90355 R2 2.87708 -0.00003 0.00016 -0.00019 -0.00003 2.87706 R3 2.69090 0.00009 -0.00000 0.00022 0.00022 2.69112 R4 2.06612 -0.00001 0.00002 -0.00006 -0.00004 2.06608 R5 2.82370 0.00002 -0.00000 0.00007 0.00007 2.82377 R6 2.29831 -0.00003 0.00004 -0.00004 -0.00001 2.29830 R7 2.64504 -0.00000 -0.00000 0.00002 0.00001 2.64505 R8 2.64814 -0.00000 -0.00002 0.00001 -0.00002 2.64812 R9 2.62774 0.00000 -0.00001 0.00001 0.00000 2.62774 R10 2.04312 -0.00000 0.00001 0.00000 0.00001 2.04313 R11 2.62900 -0.00000 0.00001 -0.00001 -0.00000 2.62900 R12 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R13 2.63450 0.00000 -0.00000 0.00001 0.00000 2.63450 R14 2.04730 -0.00000 -0.00000 -0.00000 -0.00000 2.04729 R15 2.62020 0.00000 0.00001 0.00000 0.00001 2.62021 R16 2.04690 0.00000 -0.00000 0.00000 0.00000 2.04690 R17 2.04494 0.00000 0.00001 0.00000 0.00001 2.04495 R18 2.63523 0.00004 -0.00011 0.00011 0.00000 2.63524 R19 2.64175 -0.00005 0.00014 -0.00019 -0.00005 2.64171 R20 2.63183 -0.00001 0.00010 -0.00006 0.00004 2.63187 R21 2.04910 -0.00001 0.00001 -0.00003 -0.00002 2.04909 R22 2.62845 0.00001 -0.00011 0.00008 -0.00004 2.62842 R23 2.04734 0.00000 -0.00000 0.00001 0.00001 2.04735 R24 2.63377 -0.00002 0.00010 -0.00008 0.00002 2.63379 R25 2.04732 -0.00000 0.00000 -0.00001 -0.00000 2.04732 R26 2.62608 0.00003 -0.00011 0.00011 -0.00001 2.62608 R27 2.04745 0.00000 -0.00000 0.00000 0.00000 2.04745 R28 2.04763 0.00000 -0.00001 0.00001 0.00001 2.04763 R29 1.82430 0.00000 0.00000 0.00001 0.00001 1.82431 A1 1.92656 0.00006 0.00020 0.00014 0.00035 1.92690 A2 1.87329 -0.00001 -0.00006 0.00008 0.00002 1.87331 A3 1.89570 -0.00001 -0.00002 0.00005 0.00003 1.89573 A4 1.95941 -0.00004 -0.00006 -0.00016 -0.00021 1.95920 A5 1.89523 -0.00001 -0.00005 -0.00005 -0.00010 1.89513 A6 1.91274 0.00001 -0.00001 -0.00006 -0.00007 1.91267 A7 2.07516 -0.00001 -0.00004 -0.00001 -0.00005 2.07511 A8 2.09724 0.00001 0.00007 0.00001 0.00008 2.09732 A9 2.11011 -0.00000 -0.00003 0.00000 -0.00003 2.11008 A10 2.15240 -0.00001 -0.00005 -0.00001 -0.00006 2.15234 A11 2.05492 0.00001 0.00003 0.00000 0.00003 2.05495 A12 2.07571 0.00001 0.00002 0.00001 0.00003 2.07574 A13 2.10079 0.00000 -0.00001 0.00001 0.00000 2.10080 A14 2.11067 -0.00001 -0.00001 -0.00002 -0.00002 2.11064 A15 2.07152 0.00000 0.00002 0.00000 0.00002 2.07154 A16 2.09731 -0.00001 0.00000 -0.00003 -0.00002 2.09728 A17 2.08918 0.00000 -0.00001 0.00002 0.00001 2.08919 A18 2.09670 0.00000 0.00000 0.00001 0.00001 2.09671 A19 2.09299 0.00000 -0.00000 0.00001 0.00001 2.09299 A20 2.09483 -0.00000 -0.00000 -0.00002 -0.00002 2.09480 A21 2.09537 0.00000 0.00000 0.00001 0.00002 2.09539 A22 2.09385 0.00000 0.00000 0.00002 0.00002 2.09388 A23 2.09615 0.00000 0.00000 0.00000 0.00001 2.09616 A24 2.09318 -0.00001 -0.00001 -0.00002 -0.00003 2.09315 A25 2.10565 -0.00001 -0.00001 -0.00003 -0.00004 2.10561 A26 2.07336 0.00001 0.00002 0.00004 0.00005 2.07341 A27 2.10416 0.00000 -0.00001 -0.00001 -0.00001 2.10414 A28 2.10459 -0.00002 0.00003 -0.00008 -0.00005 2.10454 A29 2.09894 0.00003 0.00000 0.00008 0.00008 2.09902 A30 2.07931 -0.00001 -0.00004 0.00000 -0.00004 2.07927 A31 2.10347 -0.00000 0.00003 -0.00002 0.00002 2.10349 A32 2.09143 0.00002 -0.00001 0.00011 0.00010 2.09154 A33 2.08826 -0.00002 -0.00002 -0.00009 -0.00012 2.08814 A34 2.09492 0.00001 -0.00001 0.00003 0.00002 2.09494 A35 2.09089 -0.00002 -0.00001 -0.00010 -0.00010 2.09079 A36 2.09736 0.00001 0.00002 0.00007 0.00008 2.09745 A37 2.09037 -0.00001 -0.00000 -0.00005 -0.00005 2.09032 A38 2.09672 0.00001 0.00004 0.00005 0.00009 2.09681 A39 2.09609 -0.00000 -0.00004 0.00000 -0.00004 2.09605 A40 2.09714 0.00001 -0.00000 0.00003 0.00003 2.09717 A41 2.09529 0.00000 -0.00009 0.00007 -0.00001 2.09527 A42 2.09075 -0.00001 0.00009 -0.00010 -0.00002 2.09073 A43 2.10115 0.00001 0.00002 0.00001 0.00002 2.10117 A44 2.08980 -0.00000 0.00002 -0.00001 0.00001 2.08981 A45 2.09223 -0.00001 -0.00004 -0.00000 -0.00004 2.09219 A46 1.87662 -0.00000 -0.00007 0.00004 -0.00002 1.87660 D1 1.29176 0.00002 0.00039 0.00011 0.00049 1.29226 D2 -1.81057 0.00000 0.00044 -0.00013 0.00031 -1.81025 D3 -2.85090 0.00001 0.00040 0.00005 0.00045 -2.85045 D4 0.32996 -0.00001 0.00046 -0.00019 0.00027 0.33023 D5 -0.78425 0.00000 0.00034 0.00005 0.00039 -0.78386 D6 2.39661 -0.00001 0.00040 -0.00019 0.00021 2.39682 D7 -2.15102 -0.00001 0.00021 0.00002 0.00023 -2.15079 D8 1.01906 -0.00000 0.00055 -0.00001 0.00054 1.01960 D9 2.04291 -0.00001 0.00018 -0.00007 0.00011 2.04302 D10 -1.07020 -0.00000 0.00052 -0.00010 0.00043 -1.06977 D11 -0.07472 0.00001 0.00027 0.00014 0.00041 -0.07431 D12 3.09536 0.00002 0.00061 0.00011 0.00072 3.09608 D13 -3.09396 -0.00004 -0.00518 -0.00006 -0.00524 -3.09920 D14 -0.97392 0.00001 -0.00501 0.00008 -0.00493 -0.97885 D15 1.13363 -0.00002 -0.00511 -0.00013 -0.00524 1.12839 D16 0.37687 -0.00001 0.00097 -0.00015 0.00083 0.37770 D17 -2.78388 -0.00000 0.00084 0.00001 0.00085 -2.78303 D18 -2.80428 0.00001 0.00092 0.00009 0.00101 -2.80327 D19 0.31815 0.00001 0.00079 0.00025 0.00104 0.31919 D20 3.11977 0.00000 -0.00016 0.00007 -0.00008 3.11969 D21 0.00033 0.00000 -0.00017 0.00019 0.00001 0.00034 D22 -0.00244 -0.00000 -0.00002 -0.00008 -0.00011 -0.00255 D23 -3.12189 -0.00000 -0.00004 0.00003 -0.00001 -3.12190 D24 -3.13122 -0.00000 0.00016 -0.00017 -0.00001 -3.13123 D25 0.01728 -0.00000 0.00009 -0.00006 0.00003 0.01731 D26 -0.00793 -0.00000 0.00003 -0.00002 0.00001 -0.00791 D27 3.14058 0.00000 -0.00004 0.00009 0.00006 3.14063 D28 0.00994 0.00000 0.00002 0.00010 0.00012 0.01006 D29 -3.12965 0.00000 0.00002 0.00006 0.00007 -3.12958 D30 3.12988 0.00000 0.00004 -0.00001 0.00002 3.12990 D31 -0.00971 -0.00000 0.00003 -0.00005 -0.00002 -0.00974 D32 -0.00712 -0.00000 -0.00002 -0.00001 -0.00003 -0.00714 D33 3.13572 -0.00000 -0.00000 -0.00009 -0.00010 3.13563 D34 3.13247 0.00000 -0.00002 0.00003 0.00002 3.13248 D35 -0.00788 -0.00000 0.00000 -0.00005 -0.00005 -0.00793 D36 -0.00321 -0.00000 0.00003 -0.00009 -0.00006 -0.00327 D37 3.13848 -0.00000 0.00003 -0.00006 -0.00003 3.13845 D38 3.13714 0.00000 0.00001 -0.00001 0.00000 3.13714 D39 -0.00436 0.00000 0.00001 0.00003 0.00004 -0.00433 D40 0.01078 0.00000 -0.00003 0.00011 0.00007 0.01085 D41 -3.13785 -0.00000 0.00003 -0.00001 0.00003 -3.13782 D42 -3.13091 0.00000 -0.00003 0.00007 0.00004 -3.13087 D43 0.00365 -0.00000 0.00004 -0.00004 -0.00000 0.00365 D44 -3.11483 0.00001 0.00046 -0.00009 0.00037 -3.11446 D45 0.02004 0.00001 0.00053 -0.00001 0.00052 0.02056 D46 -0.00140 0.00000 0.00012 -0.00006 0.00006 -0.00134 D47 3.13347 0.00000 0.00019 0.00002 0.00021 3.13368 D48 3.11332 -0.00001 -0.00040 -0.00001 -0.00040 3.11292 D49 -0.02291 -0.00001 -0.00061 0.00017 -0.00044 -0.02335 D50 -0.00020 -0.00000 -0.00006 -0.00003 -0.00009 -0.00029 D51 -3.13644 -0.00000 -0.00027 0.00014 -0.00013 -3.13657 D52 0.00058 0.00000 -0.00012 0.00023 0.00011 0.00069 D53 3.13787 0.00000 0.00004 -0.00004 -0.00000 3.13787 D54 -3.13431 -0.00000 -0.00019 0.00015 -0.00004 -3.13435 D55 0.00299 -0.00000 -0.00003 -0.00012 -0.00015 0.00284 D56 0.00186 -0.00000 0.00005 -0.00031 -0.00026 0.00160 D57 3.14145 -0.00000 0.00014 -0.00032 -0.00018 3.14127 D58 -3.13542 -0.00000 -0.00011 -0.00003 -0.00014 -3.13556 D59 0.00418 -0.00000 -0.00002 -0.00005 -0.00007 0.00411 D60 -0.00346 0.00000 0.00001 0.00022 0.00023 -0.00323 D61 3.14079 0.00000 0.00009 0.00007 0.00015 3.14094 D62 3.14013 0.00000 -0.00008 0.00023 0.00015 3.14028 D63 0.00119 0.00000 -0.00000 0.00008 0.00008 0.00127 D64 0.00264 -0.00000 -0.00001 -0.00005 -0.00005 0.00259 D65 3.13887 -0.00000 0.00020 -0.00022 -0.00002 3.13885 D66 3.14158 0.00000 -0.00008 0.00010 0.00002 -3.14158 D67 -0.00538 0.00000 0.00013 -0.00007 0.00006 -0.00532 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006416 0.001800 NO RMS Displacement 0.001305 0.001200 NO Predicted change in Energy=-1.545752D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302164 0.109495 -0.224972 2 6 0 0.067374 0.176968 1.291977 3 6 0 1.240857 0.063039 2.210025 4 6 0 2.556021 0.332375 1.813837 5 6 0 3.599883 0.231613 2.726964 6 6 0 3.345376 -0.149974 4.040383 7 6 0 2.039457 -0.423778 4.444331 8 6 0 0.996161 -0.311686 3.537960 9 1 0 -0.021535 -0.518540 3.842157 10 1 0 1.838320 -0.723939 5.465466 11 1 0 4.161102 -0.233103 4.748475 12 1 0 4.611960 0.453313 2.411623 13 1 0 2.779397 0.641547 0.802174 14 8 0 -1.061885 0.279982 1.731666 15 6 0 0.608056 -1.319587 -0.651676 16 6 0 1.788430 -1.620004 -1.330731 17 6 0 2.052108 -2.922047 -1.748870 18 6 0 1.134718 -3.935218 -1.491032 19 6 0 -0.048411 -3.641884 -0.815248 20 6 0 -0.309722 -2.342765 -0.396724 21 1 0 -1.232176 -2.119400 0.126047 22 1 0 -0.766517 -4.427451 -0.612510 23 1 0 1.337934 -4.948622 -1.815777 24 1 0 2.971329 -3.141587 -2.278598 25 1 0 2.504909 -0.833742 -1.541023 26 8 0 -0.865321 0.623242 -0.858249 27 1 0 -0.736382 0.546369 -1.811889 28 1 0 1.161003 0.738740 -0.473562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536493 0.000000 3 C 2.610079 1.494274 0.000000 4 C 3.047341 2.547519 1.399701 0.000000 5 C 4.427616 3.813240 2.420878 1.390540 0.000000 6 C 5.246114 4.290213 2.797247 2.411068 1.391206 7 C 5.010485 3.766610 2.422164 2.785338 2.411186 8 C 3.849504 2.479087 1.401323 2.412588 2.780694 9 H 4.128044 2.644817 2.143763 3.388500 3.862778 10 H 5.952770 4.622326 3.402086 3.868499 3.393461 11 H 6.304280 5.373468 3.880627 3.392367 2.148822 12 H 5.064009 4.688629 3.399602 2.144495 1.083000 13 H 2.734006 2.794782 2.164214 1.081178 2.132149 14 O 2.391261 1.216208 2.361886 3.619218 4.767078 15 C 1.522472 2.511931 3.240590 3.549972 4.772050 16 C 2.534336 3.615210 3.958462 3.780118 4.814015 17 C 3.817698 4.773868 5.024114 4.851606 5.689840 18 C 4.319232 5.078822 5.449326 5.581632 6.421138 19 C 3.813683 4.363191 4.953881 5.430459 6.392284 20 C 2.533276 3.056627 3.871347 4.500604 5.627599 21 H 2.728624 2.884706 3.901525 4.817704 5.969994 22 H 4.677195 5.052041 5.671045 6.291452 7.205860 23 H 5.402595 6.127327 6.429095 6.522789 7.251742 24 H 4.680957 5.674044 5.780303 5.384136 6.068708 25 H 2.733820 3.871563 4.058621 3.552116 4.533174 26 O 1.424078 2.385906 3.763524 4.350888 5.739789 27 H 1.946212 3.227454 4.507645 4.902203 6.285177 28 H 1.093320 2.151450 2.768499 2.709871 4.055697 6 7 8 9 10 6 C 0.000000 7 C 1.394119 0.000000 8 C 2.407777 1.386557 0.000000 9 H 3.392819 2.149251 1.082141 0.000000 10 H 2.152096 1.083175 2.143470 2.477172 0.000000 11 H 1.083381 2.151799 3.389451 4.289212 2.479983 12 H 2.149662 3.393960 3.863659 4.945725 4.290100 13 H 3.381248 3.866230 3.401927 4.293310 4.949390 14 O 4.993894 4.179970 2.801485 2.484781 4.833249 15 C 5.556648 5.368488 4.326608 4.607884 6.267995 16 C 5.782209 5.902992 5.103287 5.589988 6.855196 17 C 6.547701 6.678117 5.989957 6.429340 7.544801 18 C 7.057736 6.955379 6.199995 6.438440 7.694168 19 C 6.876655 6.509882 5.579585 5.607800 7.177849 20 C 6.152723 5.712877 4.616530 4.623739 6.449802 21 H 6.336770 5.676821 4.458079 4.223491 6.315429 22 H 7.540152 7.033813 6.105158 5.973160 7.579114 23 H 7.832718 7.755985 7.090874 7.313412 8.432961 24 H 7.001370 7.311132 6.763282 7.300770 8.191414 25 H 5.685597 6.017406 5.323996 5.954905 7.038983 26 O 6.505723 6.136069 4.864757 4.910138 7.008133 27 H 7.169011 6.912796 5.688483 5.797695 7.823213 28 H 5.092838 5.129210 4.150045 4.648072 6.153880 11 12 13 14 15 11 H 0.000000 12 H 2.476957 0.000000 13 H 4.271699 2.446231 0.000000 14 O 6.053427 5.717071 3.968643 0.000000 15 C 6.554862 5.343989 3.267177 3.320790 0.000000 16 C 6.671568 5.126030 3.262807 4.594836 1.394507 17 C 7.341238 5.937643 4.442519 5.662515 2.420124 18 C 7.861050 6.825037 5.376852 5.742714 2.797037 19 C 7.764973 6.993024 5.381480 4.784865 2.418836 20 C 7.135266 6.318846 4.459387 3.460433 1.397931 21 H 7.349313 6.782082 4.916573 2.892066 2.151978 22 H 8.403222 7.867354 6.345831 5.267099 3.398500 23 H 8.561297 7.600728 6.338886 6.758831 3.880432 24 H 7.697701 6.132956 4.882632 6.637482 3.398767 25 H 6.531579 4.660428 2.782516 4.967182 2.150589 26 O 7.578497 6.381344 4.005160 2.619947 2.447059 27 H 8.223825 6.815532 4.382132 3.568430 2.575927 28 H 6.100389 4.507201 2.063043 3.164604 2.138734 16 17 18 19 20 16 C 0.000000 17 C 1.392725 0.000000 18 C 2.411069 1.390899 0.000000 19 C 2.779875 2.408733 1.393744 0.000000 20 C 2.407695 2.782464 2.412431 1.389660 0.000000 21 H 3.390525 3.866016 3.393277 2.145995 1.083561 22 H 3.863335 3.391489 2.151462 1.083464 2.145027 23 H 3.393806 2.149774 1.083395 2.151878 3.393961 24 H 2.147770 1.083410 2.150175 3.392716 3.865858 25 H 1.084330 2.146916 3.391029 3.864176 3.392450 26 O 3.506820 4.676930 5.017981 4.342867 3.052687 27 H 3.361452 4.450793 4.867092 4.359823 3.245277 28 H 2.586905 3.977668 4.783494 4.557334 3.415349 21 22 23 24 25 21 H 0.000000 22 H 2.467672 0.000000 23 H 4.287266 2.479553 0.000000 24 H 4.949408 4.289614 2.479427 0.000000 25 H 4.289271 4.947637 4.285972 2.467329 0.000000 26 O 2.936921 5.057633 6.067691 5.559786 3.734627 27 H 3.332826 5.116474 5.873477 5.250329 3.533276 28 H 3.775685 5.515811 5.846275 4.646759 2.327715 26 27 28 26 O 0.000000 27 H 0.965383 0.000000 28 H 2.065748 2.329849 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680903 1.237518 0.896476 2 6 0 -0.556486 1.433654 0.006975 3 6 0 -1.626777 0.390968 0.018709 4 6 0 -1.805771 -0.515350 1.070237 5 6 0 -2.839312 -1.444703 1.029017 6 6 0 -3.697129 -1.488170 -0.065383 7 6 0 -3.525403 -0.592148 -1.119528 8 6 0 -2.502823 0.343157 -1.073978 9 1 0 -2.363016 1.045441 -1.885323 10 1 0 -4.189779 -0.625304 -1.974381 11 1 0 -4.498207 -2.216833 -0.097623 12 1 0 -2.974759 -2.133554 1.853655 13 1 0 -1.160040 -0.495302 1.937172 14 8 0 -0.637213 2.403347 -0.722641 15 6 0 1.593215 0.169724 0.308747 16 6 0 1.949187 -0.950614 1.058931 17 6 0 2.809583 -1.910586 0.531811 18 6 0 3.322008 -1.756276 -0.752014 19 6 0 2.972801 -0.637725 -1.506614 20 6 0 2.112696 0.318616 -0.980509 21 1 0 1.846302 1.187719 -1.570253 22 1 0 3.369761 -0.512602 -2.506945 23 1 0 3.991679 -2.501819 -1.163659 24 1 0 3.081069 -2.774681 1.126296 25 1 0 1.558757 -1.073839 2.062999 26 8 0 1.329516 2.500610 1.005548 27 1 0 2.128489 2.372542 1.532051 28 1 0 0.351148 0.908188 1.885492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8152996 0.3732505 0.3168921 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.0844951424 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.51D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000043 0.000109 -0.000028 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= 14152752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 498. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1824 498. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 151. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 1992 1947. Error on total polarization charges = 0.01744 SCF Done: E(RB3LYP) = -691.370171105 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078799 -0.000035809 0.000007901 2 6 -0.000044105 -0.000010232 0.000013007 3 6 0.000013176 0.000007864 -0.000003185 4 6 -0.000007276 0.000002144 -0.000001274 5 6 0.000001248 0.000004051 -0.000003254 6 6 -0.000001293 0.000003014 -0.000001688 7 6 0.000006317 0.000005796 -0.000001786 8 6 -0.000003122 -0.000000609 -0.000001321 9 1 0.000002232 -0.000002290 0.000002820 10 1 0.000004391 0.000001683 -0.000000777 11 1 0.000003000 0.000008458 -0.000003630 12 1 -0.000002536 0.000009013 -0.000004351 13 1 -0.000009342 0.000003321 -0.000001026 14 8 0.000023236 0.000000758 -0.000011052 15 6 -0.000075326 -0.000003275 0.000025149 16 6 0.000034279 -0.000013713 -0.000017272 17 6 0.000004140 0.000034478 -0.000003091 18 6 -0.000028276 -0.000016501 0.000022222 19 6 0.000035966 -0.000039670 -0.000027294 20 6 0.000029319 0.000046554 0.000006468 21 1 -0.000000358 -0.000006262 0.000002248 22 1 0.000001994 -0.000001244 0.000007742 23 1 0.000005035 0.000000862 0.000000334 24 1 0.000003949 0.000006924 -0.000000992 25 1 -0.000001345 -0.000004206 -0.000003359 26 8 -0.000058925 0.000004839 -0.000004625 27 1 -0.000000680 -0.000005323 0.000004340 28 1 -0.000014496 -0.000000624 -0.000002254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078799 RMS 0.000019719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043891 RMS 0.000008524 Search for a local minimum. Step number 19 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 11 12 13 14 15 16 17 18 19 DE= 1.40D-08 DEPred=-1.55D-07 R=-9.07D-02 Trust test=-9.07D-02 RLast= 9.29D-03 DXMaxT set to 3.36D-01 ITU= -1 1 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 Eigenvalues --- 0.00128 0.00238 0.00466 0.00609 0.01639 Eigenvalues --- 0.01736 0.02007 0.02104 0.02154 0.02169 Eigenvalues --- 0.02181 0.02186 0.02193 0.02195 0.02199 Eigenvalues --- 0.02203 0.02205 0.02209 0.02211 0.02227 Eigenvalues --- 0.02234 0.02272 0.03921 0.06295 0.06904 Eigenvalues --- 0.08273 0.14647 0.15694 0.15984 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16016 0.16057 Eigenvalues --- 0.16184 0.16250 0.17291 0.20617 0.21689 Eigenvalues --- 0.22001 0.22039 0.22084 0.23171 0.23580 Eigenvalues --- 0.24831 0.25333 0.25708 0.28065 0.32118 Eigenvalues --- 0.32520 0.34193 0.35178 0.35572 0.35583 Eigenvalues --- 0.35587 0.35589 0.35613 0.35633 0.35641 Eigenvalues --- 0.35752 0.35788 0.39814 0.40952 0.42267 Eigenvalues --- 0.42565 0.42890 0.44665 0.46240 0.46323 Eigenvalues --- 0.46737 0.47028 0.47147 0.47544 0.47771 Eigenvalues --- 0.47858 0.54379 0.97291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.95194127D-08. 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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76745 0.39577 -0.13681 -0.02641 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00137004 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90355 -0.00000 -0.00008 0.00004 -0.00004 2.90351 R2 2.87706 -0.00002 0.00003 -0.00009 -0.00005 2.87700 R3 2.69112 0.00004 -0.00005 0.00016 0.00011 2.69123 R4 2.06608 -0.00001 0.00002 -0.00002 0.00000 2.06608 R5 2.82377 -0.00000 0.00000 0.00002 0.00003 2.82379 R6 2.29830 -0.00003 0.00002 -0.00004 -0.00002 2.29828 R7 2.64505 -0.00001 0.00000 -0.00002 -0.00001 2.64504 R8 2.64812 0.00000 0.00000 -0.00000 -0.00000 2.64811 R9 2.62774 0.00000 -0.00001 0.00000 -0.00000 2.62774 R10 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R11 2.62900 0.00000 0.00001 -0.00000 0.00001 2.62900 R12 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R13 2.63450 -0.00000 -0.00000 -0.00000 -0.00001 2.63450 R14 2.04729 0.00000 0.00000 -0.00000 0.00000 2.04729 R15 2.62021 0.00000 0.00000 0.00000 0.00000 2.62022 R16 2.04690 0.00000 -0.00000 0.00000 0.00000 2.04691 R17 2.04495 0.00000 -0.00000 0.00000 -0.00000 2.04495 R18 2.63524 0.00003 -0.00005 0.00010 0.00005 2.63529 R19 2.64171 -0.00004 0.00006 -0.00012 -0.00005 2.64165 R20 2.63187 -0.00002 0.00003 -0.00005 -0.00002 2.63185 R21 2.04909 -0.00000 0.00003 -0.00003 -0.00000 2.04909 R22 2.62842 0.00002 -0.00003 0.00006 0.00002 2.62844 R23 2.04735 0.00000 -0.00000 0.00001 0.00000 2.04735 R24 2.63379 -0.00003 0.00004 -0.00008 -0.00004 2.63376 R25 2.04732 -0.00000 0.00000 -0.00001 -0.00000 2.04732 R26 2.62608 0.00003 -0.00004 0.00008 0.00004 2.62612 R27 2.04745 0.00000 -0.00000 0.00000 0.00000 2.04745 R28 2.04763 0.00000 0.00000 0.00000 0.00001 2.04764 R29 1.82431 -0.00000 0.00000 -0.00000 -0.00000 1.82431 A1 1.92690 0.00001 0.00004 0.00022 0.00026 1.92716 A2 1.87331 -0.00002 0.00001 -0.00011 -0.00010 1.87321 A3 1.89573 0.00000 -0.00007 0.00001 -0.00006 1.89567 A4 1.95920 -0.00000 0.00001 -0.00011 -0.00010 1.95910 A5 1.89513 -0.00000 0.00001 0.00005 0.00006 1.89519 A6 1.91267 0.00001 -0.00001 -0.00005 -0.00006 1.91261 A7 2.07511 -0.00000 -0.00001 -0.00001 -0.00002 2.07510 A8 2.09732 -0.00000 0.00000 0.00001 0.00001 2.09733 A9 2.11008 0.00000 0.00001 0.00000 0.00001 2.11009 A10 2.15234 -0.00000 0.00002 -0.00001 0.00000 2.15235 A11 2.05495 -0.00000 0.00000 -0.00000 -0.00000 2.05495 A12 2.07574 0.00000 -0.00002 0.00002 -0.00000 2.07574 A13 2.10080 0.00000 -0.00000 0.00001 0.00001 2.10080 A14 2.11064 -0.00001 0.00003 -0.00004 -0.00001 2.11063 A15 2.07154 0.00000 -0.00002 0.00003 0.00001 2.07154 A16 2.09728 -0.00000 0.00001 -0.00002 -0.00000 2.09728 A17 2.08919 0.00000 -0.00001 0.00001 -0.00000 2.08919 A18 2.09671 0.00000 -0.00000 0.00001 0.00000 2.09671 A19 2.09299 -0.00000 -0.00001 0.00000 -0.00000 2.09299 A20 2.09480 -0.00000 0.00001 -0.00001 -0.00000 2.09480 A21 2.09539 0.00000 0.00000 0.00001 0.00001 2.09539 A22 2.09388 0.00000 -0.00001 0.00001 0.00000 2.09388 A23 2.09616 0.00000 -0.00000 0.00000 0.00000 2.09616 A24 2.09315 -0.00000 0.00001 -0.00001 -0.00001 2.09315 A25 2.10561 -0.00000 0.00002 -0.00002 -0.00000 2.10561 A26 2.07341 0.00000 -0.00002 0.00003 0.00001 2.07342 A27 2.10414 -0.00000 -0.00000 -0.00000 -0.00000 2.10414 A28 2.10454 -0.00000 -0.00005 -0.00000 -0.00005 2.10448 A29 2.09902 0.00001 0.00004 0.00004 0.00008 2.09910 A30 2.07927 -0.00000 0.00001 -0.00004 -0.00003 2.07924 A31 2.10349 -0.00000 0.00000 -0.00000 0.00000 2.10349 A32 2.09154 0.00001 -0.00004 0.00009 0.00005 2.09158 A33 2.08814 -0.00001 0.00003 -0.00008 -0.00005 2.08809 A34 2.09494 0.00000 -0.00001 0.00003 0.00002 2.09496 A35 2.09079 -0.00001 0.00003 -0.00007 -0.00004 2.09074 A36 2.09745 0.00000 -0.00001 0.00004 0.00003 2.09748 A37 2.09032 -0.00000 0.00002 -0.00004 -0.00002 2.09030 A38 2.09681 0.00000 -0.00001 0.00003 0.00003 2.09683 A39 2.09605 0.00000 -0.00001 0.00001 -0.00000 2.09605 A40 2.09717 0.00000 -0.00001 0.00001 0.00001 2.09718 A41 2.09527 0.00001 -0.00003 0.00006 0.00003 2.09530 A42 2.09073 -0.00001 0.00004 -0.00008 -0.00003 2.09070 A43 2.10117 0.00001 -0.00001 0.00004 0.00002 2.10119 A44 2.08981 -0.00000 0.00002 0.00001 0.00003 2.08984 A45 2.09219 -0.00000 -0.00001 -0.00005 -0.00005 2.09214 A46 1.87660 -0.00001 -0.00002 -0.00006 -0.00008 1.87652 D1 1.29226 0.00000 -0.00052 -0.00021 -0.00073 1.29152 D2 -1.81025 -0.00000 -0.00044 -0.00044 -0.00088 -1.81113 D3 -2.85045 -0.00000 -0.00048 -0.00029 -0.00076 -2.85121 D4 0.33023 -0.00001 -0.00039 -0.00051 -0.00091 0.32932 D5 -0.78386 -0.00000 -0.00052 -0.00041 -0.00092 -0.78478 D6 2.39682 -0.00001 -0.00043 -0.00063 -0.00107 2.39575 D7 -2.15079 -0.00001 -0.00103 0.00013 -0.00090 -2.15169 D8 1.01960 -0.00001 -0.00084 0.00012 -0.00072 1.01887 D9 2.04302 0.00001 -0.00108 0.00020 -0.00088 2.04214 D10 -1.06977 0.00001 -0.00089 0.00018 -0.00071 -1.07049 D11 -0.07431 0.00000 -0.00108 0.00030 -0.00078 -0.07509 D12 3.09608 0.00000 -0.00089 0.00029 -0.00061 3.09547 D13 -3.09920 -0.00000 -0.00075 -0.00005 -0.00080 -3.10000 D14 -0.97885 -0.00000 -0.00068 0.00007 -0.00061 -0.97946 D15 1.12839 0.00000 -0.00067 0.00003 -0.00064 1.12775 D16 0.37770 -0.00000 -0.00072 -0.00013 -0.00086 0.37685 D17 -2.78303 -0.00000 -0.00069 -0.00006 -0.00075 -2.78378 D18 -2.80327 0.00000 -0.00081 0.00010 -0.00071 -2.80398 D19 0.31919 0.00000 -0.00078 0.00017 -0.00060 0.31858 D20 3.11969 0.00000 0.00007 0.00007 0.00014 3.11983 D21 0.00034 0.00000 -0.00002 0.00009 0.00007 0.00041 D22 -0.00255 0.00000 0.00004 -0.00001 0.00003 -0.00252 D23 -3.12190 0.00000 -0.00005 0.00001 -0.00004 -3.12194 D24 -3.13123 -0.00000 -0.00002 -0.00007 -0.00009 -3.13132 D25 0.01731 -0.00000 -0.00002 -0.00007 -0.00009 0.01722 D26 -0.00791 -0.00000 0.00001 0.00000 0.00001 -0.00790 D27 3.14063 -0.00000 0.00001 0.00000 0.00001 3.14065 D28 0.01006 -0.00000 -0.00006 0.00002 -0.00004 0.01001 D29 -3.12958 -0.00000 -0.00004 0.00002 -0.00003 -3.12961 D30 3.12990 0.00000 0.00003 -0.00000 0.00002 3.12992 D31 -0.00974 0.00000 0.00004 -0.00000 0.00004 -0.00970 D32 -0.00714 -0.00000 0.00003 -0.00002 0.00001 -0.00713 D33 3.13563 0.00000 0.00005 -0.00002 0.00003 3.13565 D34 3.13248 -0.00000 0.00002 -0.00002 -0.00000 3.13248 D35 -0.00793 -0.00000 0.00003 -0.00002 0.00001 -0.00792 D36 -0.00327 0.00000 0.00002 0.00001 0.00003 -0.00324 D37 3.13845 -0.00000 0.00000 -0.00001 -0.00001 3.13844 D38 3.13714 0.00000 0.00001 0.00001 0.00002 3.13716 D39 -0.00433 -0.00000 -0.00001 -0.00001 -0.00002 -0.00435 D40 0.01085 -0.00000 -0.00004 -0.00000 -0.00005 0.01080 D41 -3.13782 -0.00000 -0.00004 -0.00001 -0.00004 -3.13786 D42 -3.13087 0.00000 -0.00003 0.00002 -0.00001 -3.13088 D43 0.00365 0.00000 -0.00002 0.00001 -0.00000 0.00364 D44 -3.11446 0.00000 0.00018 0.00005 0.00023 -3.11423 D45 0.02056 -0.00000 0.00017 0.00008 0.00024 0.02080 D46 -0.00134 0.00000 -0.00001 0.00007 0.00006 -0.00128 D47 3.13368 0.00000 -0.00002 0.00010 0.00008 3.13376 D48 3.11292 -0.00000 -0.00014 -0.00005 -0.00019 3.11272 D49 -0.02335 0.00000 -0.00017 0.00000 -0.00017 -0.02352 D50 -0.00029 -0.00000 0.00004 -0.00007 -0.00003 -0.00032 D51 -3.13657 0.00000 0.00002 -0.00001 0.00000 -3.13656 D52 0.00069 -0.00000 -0.00006 -0.00001 -0.00007 0.00061 D53 3.13787 -0.00000 0.00002 -0.00001 0.00001 3.13788 D54 -3.13435 -0.00000 -0.00005 -0.00004 -0.00009 -3.13443 D55 0.00284 0.00000 0.00003 -0.00004 -0.00001 0.00283 D56 0.00160 0.00000 0.00009 -0.00004 0.00005 0.00165 D57 3.14127 0.00000 0.00007 -0.00007 -0.00000 3.14127 D58 -3.13556 0.00000 0.00001 -0.00004 -0.00003 -3.13559 D59 0.00411 -0.00000 -0.00001 -0.00008 -0.00008 0.00403 D60 -0.00323 -0.00000 -0.00005 0.00004 -0.00001 -0.00325 D61 3.14094 -0.00000 -0.00004 0.00004 -0.00000 3.14094 D62 3.14028 0.00000 -0.00004 0.00007 0.00004 3.14032 D63 0.00127 0.00000 -0.00003 0.00007 0.00005 0.00132 D64 0.00259 0.00000 -0.00001 0.00002 0.00000 0.00259 D65 3.13885 -0.00000 0.00001 -0.00004 -0.00003 3.13882 D66 -3.14158 0.00000 -0.00002 0.00002 -0.00001 -3.14159 D67 -0.00532 -0.00000 0.00000 -0.00004 -0.00004 -0.00535 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006257 0.001800 NO RMS Displacement 0.001370 0.001200 NO Predicted change in Energy=-2.866807D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301914 0.109548 -0.224896 2 6 0 0.067121 0.177407 1.292015 3 6 0 1.240555 0.063093 2.210101 4 6 0 2.555958 0.330780 1.813617 5 6 0 3.599794 0.229600 2.726725 6 6 0 3.344996 -0.150727 4.040456 7 6 0 2.038825 -0.422853 4.444714 8 6 0 0.995575 -0.310386 3.538334 9 1 0 -0.022305 -0.515980 3.842765 10 1 0 1.837452 -0.722036 5.466089 11 1 0 4.160694 -0.234165 4.748545 12 1 0 4.612074 0.450001 2.411130 13 1 0 2.779566 0.638928 0.801695 14 8 0 -1.062072 0.281180 1.731662 15 6 0 0.608199 -1.319438 -0.651543 16 6 0 1.788173 -1.619298 -1.331593 17 6 0 2.052130 -2.921207 -1.749942 18 6 0 1.135489 -3.934860 -1.491266 19 6 0 -0.047187 -3.642094 -0.814481 20 6 0 -0.308800 -2.343073 -0.395777 21 1 0 -1.230944 -2.120202 0.127757 22 1 0 -0.764737 -4.427996 -0.611067 23 1 0 1.338914 -4.948169 -1.816170 24 1 0 2.971033 -3.140262 -2.280425 25 1 0 2.504137 -0.832732 -1.542498 26 8 0 -0.865830 0.622815 -0.858220 27 1 0 -0.736592 0.546371 -1.811854 28 1 0 1.160478 0.739107 -0.473645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536474 0.000000 3 C 2.610061 1.494288 0.000000 4 C 3.047161 2.547528 1.399694 0.000000 5 C 4.427470 3.813252 2.420875 1.390538 0.000000 6 C 5.246077 4.290229 2.797247 2.411067 1.391208 7 C 5.010546 3.766622 2.422163 2.785330 2.411183 8 C 3.849598 2.479096 1.401322 2.412579 2.780693 9 H 4.128228 2.644827 2.143766 3.388493 3.862776 10 H 5.952875 4.622333 3.402084 3.868492 3.393461 11 H 6.304239 5.373484 3.880628 3.392365 2.148824 12 H 5.063795 4.688638 3.399596 2.144493 1.083000 13 H 2.733659 2.794776 2.164197 1.081176 2.132150 14 O 2.391242 1.216198 2.361897 3.619299 4.767159 15 C 1.522444 2.512116 3.240412 3.548802 4.770939 16 C 2.534295 3.615728 3.959031 3.779503 4.813558 17 C 3.817655 4.774428 5.024603 4.850589 5.688883 18 C 4.319233 5.079252 5.449292 5.579934 6.419266 19 C 3.813699 4.363368 4.953260 5.428351 6.389885 20 C 2.533282 3.056595 3.870495 4.498638 5.625457 21 H 2.728700 2.884350 3.900159 4.815607 5.967599 22 H 4.677198 5.052073 5.670102 6.289043 7.202998 23 H 5.402594 6.127789 6.429096 6.521032 7.249743 24 H 4.680882 5.674676 5.781078 5.383456 6.068184 25 H 2.733816 3.872194 4.059698 3.552457 4.533793 26 O 1.424138 2.385853 3.763607 4.351164 5.740056 27 H 1.946213 3.227397 4.507637 4.902184 6.285164 28 H 1.093321 2.151392 2.768736 2.710288 4.056134 6 7 8 9 10 6 C 0.000000 7 C 1.394116 0.000000 8 C 2.407779 1.386559 0.000000 9 H 3.392818 2.149250 1.082140 0.000000 10 H 2.152095 1.083176 2.143468 2.477163 0.000000 11 H 1.083381 2.151800 3.389454 4.289212 2.479989 12 H 2.149666 3.393958 3.863657 4.945723 4.290102 13 H 3.381249 3.866221 3.401913 4.293297 4.949382 14 O 4.993929 4.179937 2.801414 2.484619 4.833180 15 C 5.556150 5.368649 4.327044 4.608892 6.268443 16 C 5.782674 5.904239 5.104669 5.591880 6.856821 17 C 6.547960 6.679499 5.991540 6.431700 7.546758 18 C 7.057020 6.956010 6.201069 6.440583 7.695439 19 C 6.875098 6.509539 5.579841 5.609202 7.178034 20 C 6.151160 5.712175 4.616323 4.624455 6.449468 21 H 6.334610 5.675254 4.457000 4.223223 6.314089 22 H 7.538011 7.032927 6.104992 5.974252 7.578744 23 H 7.831979 7.756741 7.092082 7.315789 8.434456 24 H 7.002193 7.313058 6.765248 7.303450 8.193980 25 H 5.686964 6.019238 5.325735 5.956870 7.041096 26 O 6.505878 6.136086 4.864707 4.909953 7.008084 27 H 7.169020 6.912813 5.688492 5.797715 7.823236 28 H 5.093234 5.129512 4.150253 4.648183 6.154159 11 12 13 14 15 11 H 0.000000 12 H 2.476961 0.000000 13 H 4.271701 2.446234 0.000000 14 O 6.053466 5.717177 3.968754 0.000000 15 C 6.554311 5.342462 3.265261 3.321363 0.000000 16 C 6.671996 5.124880 3.260884 4.595569 1.394534 17 C 7.341428 5.935729 4.440110 5.663488 2.420141 18 C 7.860169 6.822195 5.374030 5.743825 2.797071 19 C 7.763215 6.989888 5.378634 4.785908 2.418846 20 C 7.133577 6.316248 4.456935 3.461231 1.397902 21 H 7.347012 6.779425 4.914385 2.892691 2.151971 22 H 8.400805 7.863754 6.342846 5.268123 3.398489 23 H 8.560360 7.597624 6.335957 6.760025 3.880463 24 H 7.698513 6.131369 4.880409 6.638452 3.398770 25 H 6.532969 4.660470 2.781525 4.967774 2.150643 26 O 7.578665 6.381688 4.005557 2.619678 2.447002 27 H 8.223836 6.815505 4.382074 3.568301 2.576048 28 H 6.100805 4.507663 2.063486 3.164302 2.138753 16 17 18 19 20 16 C 0.000000 17 C 1.392715 0.000000 18 C 2.411083 1.390912 0.000000 19 C 2.779866 2.408712 1.393726 0.000000 20 C 2.407674 2.782443 2.412437 1.389680 0.000000 21 H 3.390528 3.865998 3.393262 2.145985 1.083564 22 H 3.863326 3.391487 2.151462 1.083465 2.145025 23 H 3.393822 2.149799 1.083393 2.151857 3.393966 24 H 2.147736 1.083412 2.150205 3.392710 3.865839 25 H 1.084330 2.146875 3.391021 3.864166 3.392449 26 O 3.506406 4.676510 5.017810 4.342987 3.052969 27 H 3.360835 4.450270 4.867124 4.360421 3.246099 28 H 2.586919 3.977672 4.783528 4.557362 3.415358 21 22 23 24 25 21 H 0.000000 22 H 2.467615 0.000000 23 H 4.287240 2.479557 0.000000 24 H 4.949392 4.289638 2.479490 0.000000 25 H 4.289308 4.947628 4.285961 2.467230 0.000000 26 O 2.937618 5.057864 6.067489 5.559220 3.734103 27 H 3.334229 5.117324 5.873475 5.249505 3.532251 28 H 3.775742 5.515821 5.846308 4.646726 2.327776 26 27 28 26 O 0.000000 27 H 0.965383 0.000000 28 H 2.065755 2.329555 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680917 1.237752 0.896259 2 6 0 -0.556923 1.433941 0.007432 3 6 0 -1.626832 0.390842 0.019074 4 6 0 -1.804394 -0.516765 1.069724 5 6 0 -2.837537 -1.446554 1.028432 6 6 0 -3.696419 -1.489133 -0.065172 7 6 0 -3.526143 -0.591796 -1.118429 8 6 0 -2.503924 0.343903 -1.072809 9 1 0 -2.365221 1.047174 -1.883487 10 1 0 -4.191343 -0.624252 -1.972669 11 1 0 -4.497200 -2.218119 -0.097467 12 1 0 -2.971851 -2.136430 1.852398 13 1 0 -1.157797 -0.497444 1.936026 14 8 0 -0.638402 2.404080 -0.721491 15 6 0 1.593072 0.169948 0.308378 16 6 0 1.950214 -0.949720 1.059055 17 6 0 2.810690 -1.909599 0.531922 18 6 0 3.321985 -1.755957 -0.752449 19 6 0 2.971591 -0.638125 -1.507529 20 6 0 2.111422 0.318164 -0.981381 21 1 0 1.844154 1.186714 -1.571550 22 1 0 3.367639 -0.513477 -2.508281 23 1 0 3.991720 -2.501427 -1.164116 24 1 0 3.083050 -2.773140 1.126815 25 1 0 1.560644 -1.072520 2.063509 26 8 0 1.329626 2.500905 1.004836 27 1 0 2.128497 2.372960 1.531522 28 1 0 0.351604 0.908661 1.885503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8152202 0.3733091 0.3168875 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.0913384963 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.51D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000056 -0.000135 -0.000099 Ang= -0.02 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= 14152752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 695. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1956 357. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 695. Iteration 1 A^-1*A deviation from orthogonality is 8.23D-15 for 1977 1947. Error on total polarization charges = 0.01744 SCF Done: E(RB3LYP) = -691.370171136 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039190 -0.000020477 -0.000004405 2 6 -0.000023085 -0.000014040 0.000022952 3 6 0.000002395 0.000004639 -0.000000936 4 6 -0.000003771 0.000002876 -0.000003098 5 6 0.000000739 0.000006329 -0.000002877 6 6 0.000000092 0.000005780 -0.000003134 7 6 0.000003652 0.000002681 -0.000001609 8 6 -0.000000596 -0.000000425 0.000000157 9 1 0.000002075 -0.000002087 0.000001910 10 1 0.000004839 0.000002502 -0.000000539 11 1 0.000002736 0.000007881 -0.000003669 12 1 -0.000001989 0.000008459 -0.000004228 13 1 -0.000006362 0.000004162 -0.000002382 14 8 0.000011909 -0.000002493 -0.000006530 15 6 -0.000041964 0.000000163 0.000012180 16 6 0.000021756 -0.000016928 -0.000013493 17 6 0.000009364 0.000028088 0.000002725 18 6 -0.000023230 -0.000009612 0.000013535 19 6 0.000026850 -0.000028195 -0.000015794 20 6 0.000015985 0.000029524 0.000007515 21 1 -0.000000594 -0.000004572 0.000001842 22 1 0.000003785 -0.000002165 0.000006440 23 1 0.000007976 0.000000298 0.000000338 24 1 0.000001551 0.000003018 -0.000002033 25 1 -0.000005640 0.000000602 -0.000003455 26 8 -0.000032374 0.000002081 -0.000004188 27 1 -0.000004813 -0.000006489 0.000002088 28 1 -0.000010474 -0.000001601 0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041964 RMS 0.000012364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025143 RMS 0.000005300 Search for a local minimum. Step number 20 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 11 12 13 14 15 16 17 18 19 20 DE= -3.02D-08 DEPred=-2.87D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.51D-03 DXMaxT set to 3.36D-01 ITU= 0 -1 1 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 Eigenvalues --- 0.00120 0.00213 0.00466 0.00665 0.01680 Eigenvalues --- 0.01735 0.02092 0.02108 0.02153 0.02170 Eigenvalues --- 0.02181 0.02184 0.02192 0.02195 0.02200 Eigenvalues --- 0.02204 0.02206 0.02210 0.02218 0.02227 Eigenvalues --- 0.02254 0.02269 0.03916 0.06327 0.06745 Eigenvalues --- 0.08272 0.14728 0.15757 0.15948 0.15991 Eigenvalues --- 0.16001 0.16001 0.16003 0.16015 0.16054 Eigenvalues --- 0.16096 0.16278 0.17552 0.20657 0.21627 Eigenvalues --- 0.22001 0.22023 0.22086 0.23214 0.23576 Eigenvalues --- 0.24863 0.25172 0.25838 0.28141 0.31960 Eigenvalues --- 0.32536 0.34126 0.35153 0.35575 0.35583 Eigenvalues --- 0.35587 0.35589 0.35612 0.35621 0.35637 Eigenvalues --- 0.35754 0.35791 0.38874 0.40095 0.42126 Eigenvalues --- 0.42414 0.42736 0.42943 0.44705 0.46242 Eigenvalues --- 0.46487 0.46752 0.47047 0.47167 0.47569 Eigenvalues --- 0.47886 0.54385 0.96621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.11116104D-08. 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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09026 -0.10427 0.03646 -0.02549 0.00304 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033468 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90351 0.00001 -0.00002 0.00006 0.00004 2.90355 R2 2.87700 -0.00002 -0.00000 -0.00006 -0.00006 2.87694 R3 2.69123 0.00002 0.00001 0.00007 0.00008 2.69131 R4 2.06608 -0.00000 0.00000 -0.00002 -0.00001 2.06606 R5 2.82379 -0.00000 0.00000 -0.00001 -0.00001 2.82379 R6 2.29828 -0.00002 0.00000 -0.00002 -0.00002 2.29826 R7 2.64504 -0.00000 -0.00000 -0.00001 -0.00001 2.64503 R8 2.64811 -0.00000 -0.00000 -0.00000 -0.00000 2.64811 R9 2.62774 0.00000 -0.00000 0.00000 0.00000 2.62774 R10 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R11 2.62900 0.00000 0.00000 -0.00000 0.00000 2.62900 R12 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R13 2.63450 -0.00000 -0.00000 0.00000 -0.00000 2.63450 R14 2.04729 0.00000 0.00000 -0.00000 0.00000 2.04729 R15 2.62022 -0.00000 0.00000 0.00000 0.00000 2.62022 R16 2.04691 0.00000 0.00000 0.00000 0.00000 2.04691 R17 2.04495 0.00000 -0.00000 0.00000 0.00000 2.04495 R18 2.63529 0.00002 -0.00000 0.00005 0.00005 2.63534 R19 2.64165 -0.00003 0.00000 -0.00007 -0.00006 2.64159 R20 2.63185 -0.00002 0.00000 -0.00004 -0.00004 2.63181 R21 2.04909 -0.00000 0.00000 -0.00001 -0.00000 2.04908 R22 2.62844 0.00002 -0.00000 0.00005 0.00004 2.62849 R23 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R24 2.63376 -0.00002 0.00000 -0.00005 -0.00005 2.63371 R25 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 R26 2.62612 0.00002 -0.00000 0.00005 0.00005 2.62616 R27 2.04745 0.00000 0.00000 0.00000 0.00000 2.04745 R28 2.04764 0.00000 0.00000 0.00000 0.00001 2.04765 R29 1.82431 0.00000 0.00000 0.00000 0.00000 1.82431 A1 1.92716 -0.00000 0.00004 -0.00000 0.00004 1.92719 A2 1.87321 -0.00000 -0.00001 -0.00004 -0.00005 1.87316 A3 1.89567 0.00000 -0.00001 0.00002 0.00001 1.89568 A4 1.95910 -0.00000 -0.00002 -0.00002 -0.00004 1.95906 A5 1.89519 0.00000 0.00001 0.00005 0.00005 1.89524 A6 1.91261 0.00000 -0.00001 -0.00000 -0.00001 1.91260 A7 2.07510 -0.00000 -0.00000 -0.00002 -0.00002 2.07507 A8 2.09733 -0.00000 0.00000 -0.00000 0.00000 2.09733 A9 2.11009 0.00001 -0.00000 0.00003 0.00003 2.11011 A10 2.15235 -0.00000 0.00000 -0.00003 -0.00002 2.15232 A11 2.05495 0.00000 -0.00000 0.00001 0.00001 2.05496 A12 2.07574 0.00000 -0.00000 0.00001 0.00001 2.07575 A13 2.10080 -0.00000 0.00000 -0.00000 -0.00000 2.10080 A14 2.11063 -0.00000 0.00000 -0.00002 -0.00002 2.11061 A15 2.07154 0.00000 -0.00000 0.00002 0.00002 2.07156 A16 2.09728 -0.00000 0.00000 -0.00001 -0.00001 2.09727 A17 2.08919 0.00000 -0.00000 0.00001 0.00000 2.08920 A18 2.09671 0.00000 -0.00000 0.00000 0.00000 2.09671 A19 2.09299 0.00000 -0.00000 0.00001 0.00001 2.09300 A20 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A21 2.09539 -0.00000 0.00000 -0.00000 -0.00000 2.09539 A22 2.09388 -0.00000 -0.00000 0.00000 0.00000 2.09388 A23 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A24 2.09315 0.00000 -0.00000 -0.00000 -0.00000 2.09315 A25 2.10561 -0.00000 0.00000 -0.00001 -0.00001 2.10559 A26 2.07342 0.00000 -0.00000 0.00001 0.00001 2.07343 A27 2.10414 0.00000 -0.00000 0.00000 0.00000 2.10414 A28 2.10448 0.00001 -0.00001 0.00001 -0.00000 2.10448 A29 2.09910 -0.00001 0.00001 -0.00001 0.00000 2.09910 A30 2.07924 0.00000 -0.00000 0.00000 -0.00000 2.07924 A31 2.10349 -0.00000 0.00000 -0.00001 -0.00001 2.10348 A32 2.09158 0.00000 0.00000 0.00001 0.00001 2.09160 A33 2.08809 0.00000 -0.00000 -0.00000 -0.00000 2.08809 A34 2.09496 0.00000 0.00000 0.00001 0.00001 2.09496 A35 2.09074 0.00000 -0.00000 -0.00000 -0.00001 2.09074 A36 2.09748 -0.00000 0.00000 -0.00000 -0.00000 2.09748 A37 2.09030 -0.00000 -0.00000 -0.00001 -0.00001 2.09030 A38 2.09683 -0.00000 0.00000 -0.00001 -0.00001 2.09682 A39 2.09605 0.00000 -0.00000 0.00002 0.00001 2.09606 A40 2.09718 -0.00000 -0.00000 -0.00000 -0.00000 2.09718 A41 2.09530 0.00001 -0.00000 0.00004 0.00004 2.09534 A42 2.09070 -0.00001 0.00000 -0.00004 -0.00004 2.09066 A43 2.10119 0.00000 0.00000 0.00001 0.00001 2.10120 A44 2.08984 -0.00000 0.00000 -0.00001 -0.00000 2.08983 A45 2.09214 0.00000 -0.00001 -0.00000 -0.00001 2.09214 A46 1.87652 -0.00000 -0.00001 -0.00003 -0.00004 1.87648 D1 1.29152 0.00000 -0.00017 0.00011 -0.00007 1.29145 D2 -1.81113 0.00000 -0.00018 0.00002 -0.00016 -1.81130 D3 -2.85121 0.00000 -0.00017 0.00005 -0.00013 -2.85134 D4 0.32932 -0.00000 -0.00018 -0.00004 -0.00022 0.32910 D5 -0.78478 0.00000 -0.00020 0.00004 -0.00016 -0.78494 D6 2.39575 -0.00000 -0.00020 -0.00005 -0.00025 2.39549 D7 -2.15169 -0.00000 -0.00032 -0.00001 -0.00033 -2.15202 D8 1.01887 -0.00001 -0.00027 -0.00011 -0.00037 1.01850 D9 2.04214 0.00000 -0.00033 0.00006 -0.00027 2.04187 D10 -1.07049 0.00000 -0.00027 -0.00004 -0.00031 -1.07080 D11 -0.07509 0.00000 -0.00031 0.00004 -0.00027 -0.07536 D12 3.09547 -0.00000 -0.00025 -0.00005 -0.00031 3.09516 D13 -3.10000 0.00000 -0.00020 0.00001 -0.00019 -3.10019 D14 -0.97946 -0.00000 -0.00017 -0.00004 -0.00020 -0.97966 D15 1.12775 0.00000 -0.00018 0.00001 -0.00017 1.12758 D16 0.37685 -0.00000 -0.00015 -0.00007 -0.00022 0.37663 D17 -2.78378 -0.00000 -0.00013 -0.00004 -0.00017 -2.78395 D18 -2.80398 0.00000 -0.00014 0.00002 -0.00012 -2.80410 D19 0.31858 0.00000 -0.00012 0.00005 -0.00008 0.31851 D20 3.11983 0.00000 0.00002 0.00002 0.00004 3.11987 D21 0.00041 0.00000 0.00001 0.00003 0.00004 0.00045 D22 -0.00252 0.00000 0.00001 -0.00001 -0.00001 -0.00253 D23 -3.12194 0.00000 -0.00001 0.00000 -0.00001 -3.12195 D24 -3.13132 -0.00000 -0.00001 -0.00002 -0.00004 -3.13136 D25 0.01722 -0.00000 -0.00001 -0.00003 -0.00005 0.01718 D26 -0.00790 -0.00000 0.00000 0.00000 0.00001 -0.00789 D27 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D28 0.01001 -0.00000 -0.00001 0.00002 0.00001 0.01002 D29 -3.12961 -0.00000 -0.00001 0.00001 -0.00000 -3.12961 D30 3.12992 -0.00000 0.00000 0.00000 0.00001 3.12993 D31 -0.00970 -0.00000 0.00001 -0.00001 -0.00000 -0.00970 D32 -0.00713 -0.00000 0.00000 -0.00001 -0.00001 -0.00714 D33 3.13565 -0.00000 0.00001 -0.00002 -0.00001 3.13564 D34 3.13248 -0.00000 0.00000 0.00000 0.00000 3.13248 D35 -0.00792 -0.00000 0.00000 -0.00001 -0.00000 -0.00792 D36 -0.00324 0.00000 0.00001 0.00000 0.00001 -0.00324 D37 3.13844 0.00000 0.00000 0.00001 0.00001 3.13845 D38 3.13716 0.00000 0.00000 0.00001 0.00001 3.13717 D39 -0.00435 0.00000 -0.00000 0.00001 0.00001 -0.00434 D40 0.01080 0.00000 -0.00001 0.00000 -0.00001 0.01080 D41 -3.13786 0.00000 -0.00001 0.00001 0.00000 -3.13786 D42 -3.13088 0.00000 -0.00000 -0.00000 -0.00001 -3.13088 D43 0.00364 0.00000 -0.00000 0.00001 0.00000 0.00365 D44 -3.11423 -0.00000 0.00006 -0.00011 -0.00005 -3.11428 D45 0.02080 -0.00000 0.00006 -0.00012 -0.00006 0.02074 D46 -0.00128 -0.00000 0.00001 -0.00002 -0.00001 -0.00129 D47 3.13376 -0.00000 0.00001 -0.00003 -0.00002 3.13373 D48 3.11272 0.00000 -0.00005 0.00011 0.00005 3.11278 D49 -0.02352 0.00000 -0.00006 0.00014 0.00008 -0.02344 D50 -0.00032 0.00000 0.00000 0.00001 0.00001 -0.00031 D51 -3.13656 0.00000 -0.00000 0.00004 0.00004 -3.13652 D52 0.00061 0.00000 -0.00001 0.00001 -0.00000 0.00061 D53 3.13788 -0.00000 0.00000 -0.00001 -0.00000 3.13787 D54 -3.13443 0.00000 -0.00001 0.00002 0.00001 -3.13443 D55 0.00283 0.00000 0.00000 0.00001 0.00001 0.00284 D56 0.00165 0.00000 0.00001 0.00000 0.00001 0.00167 D57 3.14127 0.00000 0.00001 -0.00001 0.00000 3.14127 D58 -3.13559 0.00000 -0.00000 0.00002 0.00001 -3.13558 D59 0.00403 0.00000 -0.00001 0.00001 0.00000 0.00403 D60 -0.00325 -0.00000 -0.00000 -0.00001 -0.00001 -0.00326 D61 3.14094 0.00000 -0.00000 0.00001 0.00001 3.14094 D62 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D63 0.00132 0.00000 0.00000 0.00002 0.00002 0.00134 D64 0.00259 0.00000 -0.00000 -0.00000 -0.00000 0.00258 D65 3.13882 -0.00000 0.00000 -0.00003 -0.00003 3.13879 D66 -3.14159 -0.00000 -0.00000 -0.00002 -0.00002 3.14157 D67 -0.00535 -0.00000 -0.00000 -0.00005 -0.00005 -0.00540 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-7.834271D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5365 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5224 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4241 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4943 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2162 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3997 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4013 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3905 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3912 -DE/DX = 0.0 ! ! R12 R(5,12) 1.083 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3941 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3866 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3945 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3979 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3927 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0843 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3909 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0834 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3937 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3897 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0835 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0836 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9654 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.418 -DE/DX = 0.0 ! ! A2 A(2,1,26) 107.3271 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.6139 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.2481 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.5863 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.5844 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8943 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.1682 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.8992 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.3205 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.7398 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.9309 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3672 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.9302 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.6907 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1653 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.702 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1326 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9195 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0233 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0572 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9704 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1011 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9285 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.6424 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.7981 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5583 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.578 -DE/DX = 0.0 ! ! A29 A(1,15,20) 120.2696 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.1319 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5211 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.839 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.6389 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.0322 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7908 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1765 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7654 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1396 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.0948 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.1596 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0519 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7884 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3896 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.7388 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.8709 -DE/DX = 0.0 ! ! A46 A(1,26,27) 107.5168 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 73.9987 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -103.7702 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -163.3624 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 18.8686 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -44.9647 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 137.2663 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -123.2825 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 58.3772 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 117.0061 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -61.3343 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -4.3023 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 177.3574 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -177.617 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -56.119 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 64.6151 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 21.5918 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -159.4986 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -160.6561 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 18.2535 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.7529 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 0.0234 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.1444 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -178.8739 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.4115 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.9868 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.4525 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9457 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.5737 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.3133 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.3314 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.5556 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4087 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.6597 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.4779 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.4537 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1858 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8194 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7458 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.2491 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.6191 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.7862 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.386 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.2086 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.4323 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.1919 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.0733 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.551 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.3459 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -1.3477 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -0.0184 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.7119 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0352 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.787 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.5899 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.162 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.0947 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.9816 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.6562 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.2307 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1861 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.9624 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9269 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.0754 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.1482 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.8414 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 180.0001 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.3068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301914 0.109548 -0.224896 2 6 0 0.067121 0.177407 1.292015 3 6 0 1.240555 0.063093 2.210101 4 6 0 2.555958 0.330780 1.813617 5 6 0 3.599794 0.229600 2.726725 6 6 0 3.344996 -0.150727 4.040456 7 6 0 2.038825 -0.422853 4.444714 8 6 0 0.995575 -0.310386 3.538334 9 1 0 -0.022305 -0.515980 3.842765 10 1 0 1.837452 -0.722036 5.466089 11 1 0 4.160694 -0.234165 4.748545 12 1 0 4.612074 0.450001 2.411130 13 1 0 2.779566 0.638928 0.801695 14 8 0 -1.062072 0.281180 1.731662 15 6 0 0.608199 -1.319438 -0.651543 16 6 0 1.788173 -1.619298 -1.331593 17 6 0 2.052130 -2.921207 -1.749942 18 6 0 1.135489 -3.934860 -1.491266 19 6 0 -0.047187 -3.642094 -0.814481 20 6 0 -0.308800 -2.343073 -0.395777 21 1 0 -1.230944 -2.120202 0.127757 22 1 0 -0.764737 -4.427996 -0.611067 23 1 0 1.338914 -4.948169 -1.816170 24 1 0 2.971033 -3.140262 -2.280425 25 1 0 2.504137 -0.832732 -1.542498 26 8 0 -0.865830 0.622815 -0.858220 27 1 0 -0.736592 0.546371 -1.811854 28 1 0 1.160478 0.739107 -0.473645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536474 0.000000 3 C 2.610061 1.494288 0.000000 4 C 3.047161 2.547528 1.399694 0.000000 5 C 4.427470 3.813252 2.420875 1.390538 0.000000 6 C 5.246077 4.290229 2.797247 2.411067 1.391208 7 C 5.010546 3.766622 2.422163 2.785330 2.411183 8 C 3.849598 2.479096 1.401322 2.412579 2.780693 9 H 4.128228 2.644827 2.143766 3.388493 3.862776 10 H 5.952875 4.622333 3.402084 3.868492 3.393461 11 H 6.304239 5.373484 3.880628 3.392365 2.148824 12 H 5.063795 4.688638 3.399596 2.144493 1.083000 13 H 2.733659 2.794776 2.164197 1.081176 2.132150 14 O 2.391242 1.216198 2.361897 3.619299 4.767159 15 C 1.522444 2.512116 3.240412 3.548802 4.770939 16 C 2.534295 3.615728 3.959031 3.779503 4.813558 17 C 3.817655 4.774428 5.024603 4.850589 5.688883 18 C 4.319233 5.079252 5.449292 5.579934 6.419266 19 C 3.813699 4.363368 4.953260 5.428351 6.389885 20 C 2.533282 3.056595 3.870495 4.498638 5.625457 21 H 2.728700 2.884350 3.900159 4.815607 5.967599 22 H 4.677198 5.052073 5.670102 6.289043 7.202998 23 H 5.402594 6.127789 6.429096 6.521032 7.249743 24 H 4.680882 5.674676 5.781078 5.383456 6.068184 25 H 2.733816 3.872194 4.059698 3.552457 4.533793 26 O 1.424138 2.385853 3.763607 4.351164 5.740056 27 H 1.946213 3.227397 4.507637 4.902184 6.285164 28 H 1.093321 2.151392 2.768736 2.710288 4.056134 6 7 8 9 10 6 C 0.000000 7 C 1.394116 0.000000 8 C 2.407779 1.386559 0.000000 9 H 3.392818 2.149250 1.082140 0.000000 10 H 2.152095 1.083176 2.143468 2.477163 0.000000 11 H 1.083381 2.151800 3.389454 4.289212 2.479989 12 H 2.149666 3.393958 3.863657 4.945723 4.290102 13 H 3.381249 3.866221 3.401913 4.293297 4.949382 14 O 4.993929 4.179937 2.801414 2.484619 4.833180 15 C 5.556150 5.368649 4.327044 4.608892 6.268443 16 C 5.782674 5.904239 5.104669 5.591880 6.856821 17 C 6.547960 6.679499 5.991540 6.431700 7.546758 18 C 7.057020 6.956010 6.201069 6.440583 7.695439 19 C 6.875098 6.509539 5.579841 5.609202 7.178034 20 C 6.151160 5.712175 4.616323 4.624455 6.449468 21 H 6.334610 5.675254 4.457000 4.223223 6.314089 22 H 7.538011 7.032927 6.104992 5.974252 7.578744 23 H 7.831979 7.756741 7.092082 7.315789 8.434456 24 H 7.002193 7.313058 6.765248 7.303450 8.193980 25 H 5.686964 6.019238 5.325735 5.956870 7.041096 26 O 6.505878 6.136086 4.864707 4.909953 7.008084 27 H 7.169020 6.912813 5.688492 5.797715 7.823236 28 H 5.093234 5.129512 4.150253 4.648183 6.154159 11 12 13 14 15 11 H 0.000000 12 H 2.476961 0.000000 13 H 4.271701 2.446234 0.000000 14 O 6.053466 5.717177 3.968754 0.000000 15 C 6.554311 5.342462 3.265261 3.321363 0.000000 16 C 6.671996 5.124880 3.260884 4.595569 1.394534 17 C 7.341428 5.935729 4.440110 5.663488 2.420141 18 C 7.860169 6.822195 5.374030 5.743825 2.797071 19 C 7.763215 6.989888 5.378634 4.785908 2.418846 20 C 7.133577 6.316248 4.456935 3.461231 1.397902 21 H 7.347012 6.779425 4.914385 2.892691 2.151971 22 H 8.400805 7.863754 6.342846 5.268123 3.398489 23 H 8.560360 7.597624 6.335957 6.760025 3.880463 24 H 7.698513 6.131369 4.880409 6.638452 3.398770 25 H 6.532969 4.660470 2.781525 4.967774 2.150643 26 O 7.578665 6.381688 4.005557 2.619678 2.447002 27 H 8.223836 6.815505 4.382074 3.568301 2.576048 28 H 6.100805 4.507663 2.063486 3.164302 2.138753 16 17 18 19 20 16 C 0.000000 17 C 1.392715 0.000000 18 C 2.411083 1.390912 0.000000 19 C 2.779866 2.408712 1.393726 0.000000 20 C 2.407674 2.782443 2.412437 1.389680 0.000000 21 H 3.390528 3.865998 3.393262 2.145985 1.083564 22 H 3.863326 3.391487 2.151462 1.083465 2.145025 23 H 3.393822 2.149799 1.083393 2.151857 3.393966 24 H 2.147736 1.083412 2.150205 3.392710 3.865839 25 H 1.084330 2.146875 3.391021 3.864166 3.392449 26 O 3.506406 4.676510 5.017810 4.342987 3.052969 27 H 3.360835 4.450270 4.867124 4.360421 3.246099 28 H 2.586919 3.977672 4.783528 4.557362 3.415358 21 22 23 24 25 21 H 0.000000 22 H 2.467615 0.000000 23 H 4.287240 2.479557 0.000000 24 H 4.949392 4.289638 2.479490 0.000000 25 H 4.289308 4.947628 4.285961 2.467230 0.000000 26 O 2.937618 5.057864 6.067489 5.559220 3.734103 27 H 3.334229 5.117324 5.873475 5.249505 3.532251 28 H 3.775742 5.515821 5.846308 4.646726 2.327776 26 27 28 26 O 0.000000 27 H 0.965383 0.000000 28 H 2.065755 2.329555 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680917 1.237752 0.896259 2 6 0 -0.556923 1.433941 0.007432 3 6 0 -1.626832 0.390842 0.019074 4 6 0 -1.804394 -0.516765 1.069724 5 6 0 -2.837537 -1.446554 1.028432 6 6 0 -3.696419 -1.489133 -0.065172 7 6 0 -3.526143 -0.591796 -1.118429 8 6 0 -2.503924 0.343903 -1.072809 9 1 0 -2.365221 1.047174 -1.883487 10 1 0 -4.191343 -0.624252 -1.972669 11 1 0 -4.497200 -2.218119 -0.097467 12 1 0 -2.971851 -2.136430 1.852398 13 1 0 -1.157797 -0.497444 1.936026 14 8 0 -0.638402 2.404080 -0.721491 15 6 0 1.593072 0.169948 0.308378 16 6 0 1.950214 -0.949720 1.059055 17 6 0 2.810690 -1.909599 0.531922 18 6 0 3.321985 -1.755957 -0.752449 19 6 0 2.971591 -0.638125 -1.507529 20 6 0 2.111422 0.318164 -0.981381 21 1 0 1.844154 1.186714 -1.571550 22 1 0 3.367639 -0.513477 -2.508281 23 1 0 3.991720 -2.501427 -1.164116 24 1 0 3.083050 -2.773140 1.126815 25 1 0 1.560644 -1.072520 2.063509 26 8 0 1.329626 2.500905 1.004836 27 1 0 2.128497 2.372960 1.531522 28 1 0 0.351604 0.908661 1.885503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8152202 0.3733091 0.3168875 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14108 -19.12914 -10.27712 -10.24712 -10.19859 Alpha occ. eigenvalues -- -10.19600 -10.19448 -10.19083 -10.18974 -10.18740 Alpha occ. eigenvalues -- -10.18680 -10.18537 -10.18382 -10.18329 -10.18290 Alpha occ. eigenvalues -- -10.18246 -1.06897 -1.03690 -0.87803 -0.87226 Alpha occ. eigenvalues -- -0.79632 -0.77211 -0.76527 -0.75990 -0.71550 Alpha occ. eigenvalues -- -0.64449 -0.62358 -0.62159 -0.60742 -0.56729 Alpha occ. eigenvalues -- -0.54698 -0.52484 -0.51433 -0.48783 -0.48365 Alpha occ. eigenvalues -- -0.46988 -0.45833 -0.45204 -0.44752 -0.44231 Alpha occ. eigenvalues -- -0.43595 -0.43188 -0.40924 -0.39082 -0.37974 Alpha occ. eigenvalues -- -0.37639 -0.37237 -0.36161 -0.35860 -0.35157 Alpha occ. eigenvalues -- -0.30436 -0.28157 -0.27646 -0.27207 -0.26780 Alpha occ. eigenvalues -- -0.25801 Alpha virt. eigenvalues -- -0.07748 -0.03466 -0.02561 -0.02172 -0.00319 Alpha virt. eigenvalues -- 0.00986 0.01293 0.01445 0.02084 0.03142 Alpha virt. eigenvalues -- 0.03482 0.03966 0.03989 0.04596 0.05487 Alpha virt. eigenvalues -- 0.05650 0.06711 0.07131 0.07349 0.07646 Alpha virt. eigenvalues -- 0.08412 0.08676 0.09731 0.10297 0.10678 Alpha virt. eigenvalues -- 0.11007 0.11331 0.11823 0.12022 0.12704 Alpha virt. eigenvalues -- 0.12749 0.13180 0.14454 0.14636 0.14857 Alpha virt. eigenvalues -- 0.15162 0.15495 0.15674 0.15837 0.16293 Alpha virt. eigenvalues -- 0.16723 0.17010 0.17478 0.17935 0.18356 Alpha virt. eigenvalues -- 0.18811 0.18987 0.19289 0.19813 0.20008 Alpha virt. eigenvalues -- 0.20285 0.21021 0.21199 0.21538 0.21799 Alpha virt. eigenvalues -- 0.21834 0.22071 0.22564 0.22942 0.23067 Alpha virt. eigenvalues -- 0.23335 0.23571 0.23855 0.24812 0.24958 Alpha virt. eigenvalues -- 0.25250 0.25693 0.26030 0.26412 0.27100 Alpha virt. eigenvalues -- 0.27211 0.27872 0.28206 0.28740 0.28895 Alpha virt. eigenvalues -- 0.29446 0.29920 0.30609 0.30790 0.31618 Alpha virt. eigenvalues -- 0.32005 0.32354 0.32961 0.33586 0.34095 Alpha virt. eigenvalues -- 0.34438 0.35058 0.36295 0.37105 0.38620 Alpha virt. eigenvalues -- 0.38699 0.40189 0.41822 0.42623 0.44034 Alpha virt. eigenvalues -- 0.45660 0.46054 0.46996 0.48607 0.49074 Alpha virt. eigenvalues -- 0.49348 0.50378 0.50445 0.50856 0.51249 Alpha virt. eigenvalues -- 0.51798 0.52335 0.52792 0.53249 0.53759 Alpha virt. eigenvalues -- 0.54315 0.54661 0.55045 0.55618 0.56510 Alpha virt. eigenvalues -- 0.56952 0.58407 0.59479 0.59642 0.60189 Alpha virt. eigenvalues -- 0.60900 0.61982 0.62928 0.63380 0.63685 Alpha virt. eigenvalues -- 0.64023 0.64247 0.64619 0.65211 0.65526 Alpha virt. eigenvalues -- 0.65950 0.66141 0.66821 0.67653 0.68249 Alpha virt. eigenvalues -- 0.68854 0.69716 0.70413 0.70813 0.70987 Alpha virt. eigenvalues -- 0.71847 0.72944 0.73454 0.73890 0.75325 Alpha virt. eigenvalues -- 0.76064 0.76226 0.76442 0.77144 0.77726 Alpha virt. eigenvalues -- 0.78416 0.79243 0.79562 0.80388 0.80604 Alpha virt. eigenvalues -- 0.80826 0.81175 0.81653 0.82010 0.82566 Alpha virt. eigenvalues -- 0.82891 0.83808 0.84059 0.84232 0.85163 Alpha virt. eigenvalues -- 0.86228 0.86635 0.87910 0.88785 0.90675 Alpha virt. eigenvalues -- 0.90978 0.94773 0.96723 0.97209 0.98982 Alpha virt. eigenvalues -- 1.00370 1.01650 1.03381 1.04199 1.06147 Alpha virt. eigenvalues -- 1.06531 1.08996 1.10273 1.11858 1.12369 Alpha virt. eigenvalues -- 1.12978 1.14430 1.15452 1.16043 1.17375 Alpha virt. eigenvalues -- 1.17485 1.18069 1.19814 1.20553 1.21207 Alpha virt. eigenvalues -- 1.22732 1.23604 1.24092 1.24523 1.25391 Alpha virt. eigenvalues -- 1.26177 1.26261 1.27589 1.28038 1.31224 Alpha virt. eigenvalues -- 1.31539 1.32010 1.33066 1.33697 1.34006 Alpha virt. eigenvalues -- 1.34662 1.34692 1.35255 1.36190 1.37220 Alpha virt. eigenvalues -- 1.37498 1.38828 1.41282 1.42169 1.44592 Alpha virt. eigenvalues -- 1.45426 1.47536 1.48111 1.49755 1.50145 Alpha virt. eigenvalues -- 1.52029 1.52812 1.54110 1.55571 1.56359 Alpha virt. eigenvalues -- 1.56831 1.57864 1.59223 1.60299 1.61296 Alpha virt. eigenvalues -- 1.62012 1.64419 1.65381 1.65827 1.66686 Alpha virt. eigenvalues -- 1.68074 1.71947 1.72499 1.73501 1.74992 Alpha virt. eigenvalues -- 1.77907 1.78374 1.79112 1.79868 1.81277 Alpha virt. eigenvalues -- 1.84228 1.88842 1.91569 1.93147 1.94410 Alpha virt. eigenvalues -- 1.94974 1.96069 1.99379 2.00194 2.02076 Alpha virt. eigenvalues -- 2.07169 2.10014 2.14030 2.15750 2.17792 Alpha virt. eigenvalues -- 2.19457 2.20743 2.22716 2.23867 2.31473 Alpha virt. eigenvalues -- 2.33021 2.33546 2.34332 2.35343 2.38135 Alpha virt. eigenvalues -- 2.40851 2.42485 2.47219 2.57107 2.57712 Alpha virt. eigenvalues -- 2.60388 2.61335 2.63870 2.64581 2.65602 Alpha virt. eigenvalues -- 2.66535 2.66763 2.67006 2.68081 2.72978 Alpha virt. eigenvalues -- 2.73441 2.73945 2.75102 2.76049 2.76651 Alpha virt. eigenvalues -- 2.77976 2.78799 2.80416 2.83055 2.83692 Alpha virt. eigenvalues -- 2.84090 2.84369 2.86152 2.88887 2.89164 Alpha virt. eigenvalues -- 2.91138 2.91798 2.93238 2.95630 2.96897 Alpha virt. eigenvalues -- 2.97400 2.98789 3.02895 3.03809 3.07394 Alpha virt. eigenvalues -- 3.08013 3.10650 3.11106 3.11328 3.12227 Alpha virt. eigenvalues -- 3.12908 3.14690 3.15424 3.16455 3.18280 Alpha virt. eigenvalues -- 3.18658 3.22475 3.23936 3.25909 3.27901 Alpha virt. eigenvalues -- 3.28541 3.29425 3.29534 3.29868 3.30410 Alpha virt. eigenvalues -- 3.31347 3.32869 3.33825 3.34177 3.36306 Alpha virt. eigenvalues -- 3.36744 3.38352 3.41073 3.42392 3.43544 Alpha virt. eigenvalues -- 3.44353 3.45550 3.45988 3.48228 3.48452 Alpha virt. eigenvalues -- 3.50820 3.51242 3.51642 3.54695 3.55473 Alpha virt. eigenvalues -- 3.56645 3.56913 3.57606 3.58384 3.59148 Alpha virt. eigenvalues -- 3.59797 3.60525 3.61644 3.62205 3.62824 Alpha virt. eigenvalues -- 3.65151 3.65798 3.67159 3.68101 3.70302 Alpha virt. eigenvalues -- 3.71010 3.72249 3.73987 3.74694 3.75352 Alpha virt. eigenvalues -- 3.75829 3.75999 3.76785 3.78455 3.79841 Alpha virt. eigenvalues -- 3.82389 3.84010 3.85993 3.87133 3.88959 Alpha virt. eigenvalues -- 3.90377 3.91272 3.92262 3.92684 3.93746 Alpha virt. eigenvalues -- 3.94446 3.95123 3.96473 3.97178 4.00202 Alpha virt. eigenvalues -- 4.03108 4.07847 4.10330 4.10647 4.11755 Alpha virt. eigenvalues -- 4.15692 4.19343 4.29110 4.38018 4.53026 Alpha virt. eigenvalues -- 4.53220 4.56857 4.58567 4.64164 4.66375 Alpha virt. eigenvalues -- 4.81773 4.82719 4.87330 4.91403 5.12695 Alpha virt. eigenvalues -- 5.13806 5.28838 5.29333 5.36505 5.48351 Alpha virt. eigenvalues -- 5.87245 6.05820 6.82907 6.86798 6.89425 Alpha virt. eigenvalues -- 7.03140 7.04274 7.09142 7.20258 7.26100 Alpha virt. eigenvalues -- 7.27334 7.39235 23.66559 23.68014 23.89511 Alpha virt. eigenvalues -- 23.98793 23.99616 24.00499 24.04392 24.08856 Alpha virt. eigenvalues -- 24.09332 24.11254 24.12714 24.13830 24.18031 Alpha virt. eigenvalues -- 24.19089 50.00512 50.04714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.208869 -1.050078 -0.369820 0.707334 -0.383801 0.028700 2 C -1.050078 7.947895 -1.986306 0.396051 0.140367 0.041047 3 C -0.369820 -1.986306 9.006971 -0.738107 0.012351 -0.626225 4 C 0.707334 0.396051 -0.738107 9.168612 -0.932179 0.365216 5 C -0.383801 0.140367 0.012351 -0.932179 7.103569 0.077415 6 C 0.028700 0.041047 -0.626225 0.365216 0.077415 5.353239 7 C -0.280329 -0.463153 0.527724 -0.529361 0.702548 0.148041 8 C -0.569732 0.711046 -1.089173 -1.563111 -0.876072 0.347705 9 H 0.001515 0.018198 -0.119540 0.008952 -0.007478 0.028700 10 H 0.000587 0.001779 0.019886 -0.011665 0.023891 -0.081259 11 H 0.000212 0.000095 -0.005472 0.030397 -0.080839 0.456641 12 H 0.001764 -0.000797 0.034961 -0.069021 0.443884 -0.084517 13 H -0.024049 -0.009767 -0.064265 0.411215 -0.047959 0.018796 14 O 0.000398 0.466546 -0.043953 -0.032276 0.006506 -0.007856 15 C -2.483711 0.086844 0.216419 0.046031 0.080782 -0.027109 16 C 0.957387 -0.560046 -0.240873 0.119980 0.183717 0.021296 17 C -0.453386 -0.035301 -0.083030 -0.039722 0.082382 0.002747 18 C 0.061816 -0.005265 0.025081 -0.043088 -0.000921 -0.000288 19 C -1.261112 0.236889 0.034896 -0.156318 0.018179 -0.001704 20 C 0.577156 0.247164 0.550310 -0.477032 -0.154285 -0.022889 21 H -0.009606 0.015098 -0.009941 -0.001816 -0.000124 0.000048 22 H 0.000254 0.001303 -0.000612 0.000110 0.000004 0.000001 23 H 0.001828 -0.000406 0.000004 0.000024 -0.000022 0.000000 24 H 0.002189 0.001199 0.000043 -0.000098 -0.000242 -0.000016 25 H -0.029715 0.006203 -0.007216 -0.004482 0.004752 0.000063 26 O 0.232101 -0.075278 0.000279 -0.012174 -0.009624 -0.000123 27 H 0.014278 0.014427 -0.010164 0.001440 0.000815 0.000020 28 H 0.174501 0.012032 -0.019319 -0.032015 0.040201 -0.000467 7 8 9 10 11 12 1 C -0.280329 -0.569732 0.001515 0.000587 0.000212 0.001764 2 C -0.463153 0.711046 0.018198 0.001779 0.000095 -0.000797 3 C 0.527724 -1.089173 -0.119540 0.019886 -0.005472 0.034961 4 C -0.529361 -1.563111 0.008952 -0.011665 0.030397 -0.069021 5 C 0.702548 -0.876072 -0.007478 0.023891 -0.080839 0.443884 6 C 0.148041 0.347705 0.028700 -0.081259 0.456641 -0.084517 7 C 6.906800 -1.202636 -0.075650 0.437732 -0.079973 0.022845 8 C -1.202636 9.370869 0.484184 -0.047191 0.022484 -0.004773 9 H -0.075650 0.484184 0.535043 -0.005329 -0.000325 0.000088 10 H 0.437732 -0.047191 -0.005329 0.554624 -0.005036 -0.000336 11 H -0.079973 0.022484 -0.000325 -0.005036 0.553278 -0.004976 12 H 0.022845 -0.004773 0.000088 -0.000336 -0.004976 0.553518 13 H -0.007313 0.030117 -0.000323 0.000101 -0.000385 -0.005025 14 O 0.032874 -0.108704 0.006516 0.000175 -0.000000 0.000026 15 C 0.026932 -0.005023 -0.000910 0.000080 -0.000179 -0.000240 16 C -0.029899 -0.129153 -0.000872 0.000135 0.000022 0.000265 17 C 0.013916 0.042185 0.000260 -0.000005 -0.000024 0.000171 18 C 0.001646 0.019026 0.000045 -0.000002 0.000006 0.000037 19 C 0.075959 0.165534 0.000106 -0.000025 -0.000012 -0.000018 20 C 0.027899 0.170856 0.002204 -0.000140 0.000044 -0.000092 21 H -0.000608 0.003414 0.000028 0.000000 -0.000000 -0.000000 22 H 0.000028 -0.000027 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000002 -0.000031 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000028 0.000187 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000066 -0.000391 -0.000001 0.000000 0.000000 0.000000 26 O 0.006096 0.035989 0.000117 -0.000001 -0.000000 -0.000001 27 H -0.000710 -0.002136 0.000001 0.000000 -0.000000 0.000000 28 H 0.005069 0.027237 0.000060 0.000000 -0.000000 -0.000023 13 14 15 16 17 18 1 C -0.024049 0.000398 -2.483711 0.957387 -0.453386 0.061816 2 C -0.009767 0.466546 0.086844 -0.560046 -0.035301 -0.005265 3 C -0.064265 -0.043953 0.216419 -0.240873 -0.083030 0.025081 4 C 0.411215 -0.032276 0.046031 0.119980 -0.039722 -0.043088 5 C -0.047959 0.006506 0.080782 0.183717 0.082382 -0.000921 6 C 0.018796 -0.007856 -0.027109 0.021296 0.002747 -0.000288 7 C -0.007313 0.032874 0.026932 -0.029899 0.013916 0.001646 8 C 0.030117 -0.108704 -0.005023 -0.129153 0.042185 0.019026 9 H -0.000323 0.006516 -0.000910 -0.000872 0.000260 0.000045 10 H 0.000101 0.000175 0.000080 0.000135 -0.000005 -0.000002 11 H -0.000385 -0.000000 -0.000179 0.000022 -0.000024 0.000006 12 H -0.005025 0.000026 -0.000240 0.000265 0.000171 0.000037 13 H 0.561068 0.000932 0.012766 0.011930 0.006740 -0.000177 14 O 0.000932 8.161255 -0.015893 -0.005721 0.001230 0.000647 15 C 0.012766 -0.015893 10.260318 -1.194971 0.303530 -1.064327 16 C 0.011930 -0.005721 -1.194971 9.857675 -0.188383 0.315606 17 C 0.006740 0.001230 0.303530 -0.188383 6.415977 0.167700 18 C -0.000177 0.000647 -1.064327 0.315606 0.167700 5.641330 19 C 0.000450 0.036937 0.365039 -0.981376 0.726127 0.259323 20 C -0.010433 -0.039321 -1.854105 -2.270969 -1.099297 0.399980 21 H -0.000000 0.001315 -0.081693 0.019226 -0.011241 0.028404 22 H 0.000000 0.000009 0.038114 -0.009147 0.027327 -0.090186 23 H -0.000000 -0.000000 -0.010500 0.032044 -0.089237 0.462335 24 H 0.000010 -0.000003 0.015087 -0.040009 0.438002 -0.081202 25 H 0.000978 -0.000054 -0.071644 0.452566 -0.046273 0.021948 26 O -0.000075 -0.004572 0.030007 -0.039331 -0.009084 0.000007 27 H 0.000089 -0.001422 0.059876 -0.010267 -0.006740 -0.001529 28 H 0.006141 0.001855 0.063181 0.053115 0.047032 -0.003846 19 20 21 22 23 24 1 C -1.261112 0.577156 -0.009606 0.000254 0.001828 0.002189 2 C 0.236889 0.247164 0.015098 0.001303 -0.000406 0.001199 3 C 0.034896 0.550310 -0.009941 -0.000612 0.000004 0.000043 4 C -0.156318 -0.477032 -0.001816 0.000110 0.000024 -0.000098 5 C 0.018179 -0.154285 -0.000124 0.000004 -0.000022 -0.000242 6 C -0.001704 -0.022889 0.000048 0.000001 0.000000 -0.000016 7 C 0.075959 0.027899 -0.000608 0.000028 -0.000002 0.000028 8 C 0.165534 0.170856 0.003414 -0.000027 -0.000031 0.000187 9 H 0.000106 0.002204 0.000028 -0.000000 0.000000 -0.000000 10 H -0.000025 -0.000140 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000012 0.000044 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000018 -0.000092 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.000450 -0.010433 -0.000000 0.000000 -0.000000 0.000010 14 O 0.036937 -0.039321 0.001315 0.000009 -0.000000 -0.000003 15 C 0.365039 -1.854105 -0.081693 0.038114 -0.010500 0.015087 16 C -0.981376 -2.270969 0.019226 -0.009147 0.032044 -0.040009 17 C 0.726127 -1.099297 -0.011241 0.027327 -0.089237 0.438002 18 C 0.259323 0.399980 0.028404 -0.090186 0.462335 -0.081202 19 C 7.409140 -0.992730 -0.070235 0.456448 -0.089407 0.029446 20 C -0.992730 11.213606 0.462755 -0.081464 0.036180 -0.021546 21 H -0.070235 0.462755 0.537802 -0.005300 -0.000355 0.000082 22 H 0.456448 -0.081464 -0.005300 0.559795 -0.004971 -0.000356 23 H -0.089407 0.036180 -0.000355 -0.004971 0.559941 -0.005016 24 H 0.029446 -0.021546 0.000082 -0.000356 -0.005016 0.558803 25 H 0.000338 0.008252 -0.000318 0.000092 -0.000385 -0.004943 26 O 0.083914 -0.098881 0.000280 0.000097 -0.000009 0.000017 27 H 0.002564 -0.026608 -0.000040 0.000004 -0.000001 0.000008 28 H 0.016031 -0.072240 -0.000151 0.000025 -0.000004 -0.000062 25 26 27 28 1 C -0.029715 0.232101 0.014278 0.174501 2 C 0.006203 -0.075278 0.014427 0.012032 3 C -0.007216 0.000279 -0.010164 -0.019319 4 C -0.004482 -0.012174 0.001440 -0.032015 5 C 0.004752 -0.009624 0.000815 0.040201 6 C 0.000063 -0.000123 0.000020 -0.000467 7 C 0.000066 0.006096 -0.000710 0.005069 8 C -0.000391 0.035989 -0.002136 0.027237 9 H -0.000001 0.000117 0.000001 0.000060 10 H 0.000000 -0.000001 0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000001 0.000000 -0.000023 13 H 0.000978 -0.000075 0.000089 0.006141 14 O -0.000054 -0.004572 -0.001422 0.001855 15 C -0.071644 0.030007 0.059876 0.063181 16 C 0.452566 -0.039331 -0.010267 0.053115 17 C -0.046273 -0.009084 -0.006740 0.047032 18 C 0.021948 0.000007 -0.001529 -0.003846 19 C 0.000338 0.083914 0.002564 0.016031 20 C 0.008252 -0.098881 -0.026608 -0.072240 21 H -0.000318 0.000280 -0.000040 -0.000151 22 H 0.000092 0.000097 0.000004 0.000025 23 H -0.000385 -0.000009 -0.000001 -0.000004 24 H -0.004943 0.000017 0.000008 -0.000062 25 H 0.549448 0.000460 0.000464 0.006825 26 O 0.000460 8.040049 0.247988 -0.043430 27 H 0.000464 0.247988 0.441416 -0.005032 28 H 0.006825 -0.043430 -0.005032 0.603667 Mulliken charges: 1 1 C -0.055549 2 C -0.157787 3 C 0.985091 4 C -0.612897 5 C -0.427814 6 C -0.037222 7 C -0.266567 8 C 0.167319 9 H 0.124411 10 H 0.111999 11 H 0.114041 12 H 0.112259 13 H 0.108439 14 O -0.457445 15 C 1.205298 16 C -0.323949 17 C -0.213603 18 C -0.114106 19 C -0.364383 20 C -0.474378 21 H 0.122979 22 H 0.108453 23 H 0.107992 24 H 0.108393 25 H 0.112965 26 O -0.384816 27 H 0.281260 28 H 0.119616 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064067 2 C -0.157787 3 C 0.985091 4 C -0.504458 5 C -0.315555 6 C 0.076820 7 C -0.154568 8 C 0.291730 14 O -0.457445 15 C 1.205298 16 C -0.210984 17 C -0.105210 18 C -0.006114 19 C -0.255930 20 C -0.351400 26 O -0.103557 Electronic spatial extent (au): = 3689.4714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3125 Y= -5.6975 Z= 2.4778 Tot= 6.2209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.2516 YY= -104.8773 ZZ= -82.9756 XY= 3.6589 XZ= 1.8547 YZ= 0.5759 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1165 YY= -15.5092 ZZ= 6.3926 XY= 3.6589 XZ= 1.8547 YZ= 0.5759 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0086 YYY= -43.0219 ZZZ= 7.7793 XYY= 9.3079 XXY= -29.4831 XXZ= -16.2117 XZZ= 8.8954 YZZ= 3.2223 YYZ= 15.8710 XYZ= 8.2110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3138.4206 YYYY= -1308.6685 ZZZZ= -587.7944 XXXY= 84.3354 XXXZ= 46.6344 YYYX= 3.0994 YYYZ= 2.2752 ZZZX= 12.8347 ZZZY= -3.9168 XXYY= -634.2397 XXZZ= -571.5684 YYZZ= -290.8558 XXYZ= 24.9107 YYXZ= 0.2627 ZZXY= 17.1106 N-N= 1.009091338496D+03 E-N=-3.628870258168D+03 KE= 6.885084914379D+02 B after Tr= -0.225137 -0.124873 0.287316 Rot= 0.998788 -0.018521 -0.034795 -0.029475 Ang= -5.64 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,19,A21,20,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,15,A23,20,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.53647354 B2=1.49428794 B3=1.39969381 B4=1.39053836 B5=1.39120845 B6=1.39411604 B7=1.40132189 B8=1.08213986 B9=1.0831756 B10=1.08338095 B11=1.08299968 B12=1.08117594 B13=1.21619805 B14=1.5224445 B15=1.39453352 B16=1.39271506 B17=1.39091213 B18=1.39372556 B19=1.39790235 B20=1.08356404 B21=1.08346492 B22=1.08339269 B23=1.08341166 B24=1.08433009 B25=1.4241376 B26=0.96538272 B27=1.09332104 A1=118.89429687 A2=123.32046568 A3=120.36722806 A4=120.16528558 A5=119.91951412 A6=118.93091806 A7=118.79812878 A8=119.9284955 A9=120.05719467 A10=119.70197005 A11=118.6907346 A12=120.16821834 A13=110.41803611 A14=120.57804581 A15=120.52109316 A16=120.03217365 A17=119.76544136 A18=119.13187999 A19=119.73875996 A20=119.78835125 A21=120.09482674 A22=120.17653002 A23=119.83898686 A24=107.3270603 A25=107.51681536 A26=108.61390347 D1=21.59180361 D2=178.75291093 D3=0.5737463 D4=-0.40866352 D5=-0.14440291 D6=179.94573301 D7=-179.38603579 D8=179.74582946 D9=-179.31328442 D10=179.33141237 D11=-177.76895141 D12=73.99871726 D13=-123.28247693 D14=-178.43234619 D15=0.03516267 D16=0.09468638 D17=-0.07328112 D18=-179.71191097 D19=-179.99990176 D20=179.92690924 D21=-179.6562286 D22=179.55098446 D23=-163.36241915 D24=-177.61702428 D25=-44.96471995 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23-J ul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity\\C14H12O2 benzoin L (PCM=ethanol)\\0,1\C,0.301914446 2,0.109547907,-0.2248962716\C,0.0671214109,0.1774068164,1.2920145207\C ,1.2405547007,0.0630927421,2.2101011496\C,2.5559581342,0.3307802129,1. 8136166262\C,3.599793877,0.2296003445,2.7267247791\C,3.3449961191,-0.1 507267933,4.0404562267\C,2.0388251349,-0.4228526384,4.4447140963\C,0.9 955745407,-0.3103862697,3.5383335046\H,-0.0223054318,-0.5159799217,3.8 42764589\H,1.8374515428,-0.7220355317,5.4660894649\H,4.1606938752,-0.2 341647407,4.7485448913\H,4.6120743177,0.4500012961,2.4111300483\H,2.77 95659121,0.6389278144,0.8016946792\O,-1.0620724079,0.2811795707,1.7316 623653\C,0.6081988485,-1.3194375364,-0.6515433278\C,1.7881731201,-1.61 92981073,-1.3315933866\C,2.0521295787,-2.9212070344,-1.749941787\C,1.1 354886736,-3.9348601648,-1.49126566\C,-0.047186942,-3.6420943924,-0.81 44809548\C,-0.3087995899,-2.3430725715,-0.3957774914\H,-1.2309444525,- 2.1202018841,0.1277571687\H,-0.7647367921,-4.4279959557,-0.6110671196\ H,1.3389142725,-4.948168899,-1.81617049\H,2.9710330848,-3.1402616006,- 2.2804248447\H,2.5041366772,-0.8327315187,-1.5424984093\O,-0.865829728 2,0.62281465,-0.8582197993\H,-0.7365922979,0.5463707931,-1.8118538063\ H,1.1604777308,0.7391065703,-0.4736448691\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-691.3701711\RMSD=9.293e-09\RMSF=1.236e-05\Dipole=2.2752348 ,-0.6920985,-0.5783154\Quadrupole=-5.3160996,-2.2298842,7.5459839,7.78 72976,1.9155347,-0.9103309\PG=C01 [X(C14H12O2)]\\@ The archive entry for this job was punched. ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 22 hours 0 minutes 34.1 seconds. Elapsed time: 0 days 1 hours 50 minutes 32.6 seconds. File lengths (MBytes): RWF= 252 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 06:33:52 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.chk" -------------------------------- C14H12O2 benzoin L (PCM=ethanol) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.3019144462,0.109547907,-0.2248962716 C,0,0.0671214109,0.1774068164,1.2920145207 C,0,1.2405547007,0.0630927421,2.2101011496 C,0,2.5559581342,0.3307802129,1.8136166262 C,0,3.599793877,0.2296003445,2.7267247791 C,0,3.3449961191,-0.1507267933,4.0404562267 C,0,2.0388251349,-0.4228526384,4.4447140963 C,0,0.9955745407,-0.3103862697,3.5383335046 H,0,-0.0223054318,-0.5159799217,3.842764589 H,0,1.8374515428,-0.7220355317,5.4660894649 H,0,4.1606938752,-0.2341647407,4.7485448913 H,0,4.6120743177,0.4500012961,2.4111300483 H,0,2.7795659121,0.6389278144,0.8016946792 O,0,-1.0620724079,0.2811795707,1.7316623653 C,0,0.6081988485,-1.3194375364,-0.6515433278 C,0,1.7881731201,-1.6192981073,-1.3315933866 C,0,2.0521295787,-2.9212070344,-1.749941787 C,0,1.1354886736,-3.9348601648,-1.49126566 C,0,-0.047186942,-3.6420943924,-0.8144809548 C,0,-0.3087995899,-2.3430725715,-0.3957774914 H,0,-1.2309444525,-2.1202018841,0.1277571687 H,0,-0.7647367921,-4.4279959557,-0.6110671196 H,0,1.3389142725,-4.948168899,-1.81617049 H,0,2.9710330848,-3.1402616006,-2.2804248447 H,0,2.5041366772,-0.8327315187,-1.5424984093 O,0,-0.8658297282,0.62281465,-0.8582197993 H,0,-0.7365922979,0.5463707931,-1.8118538063 H,0,1.1604777308,0.7391065703,-0.4736448691 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5365 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5224 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4241 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4943 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2162 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3997 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4013 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3905 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0812 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3912 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.083 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3941 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0821 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3945 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3979 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3927 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0843 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3909 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0834 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3937 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3897 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0835 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0836 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9654 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.418 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 107.3271 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.6139 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 112.2481 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.5863 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 109.5844 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8943 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.1682 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.8992 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.3205 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.7398 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.9309 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.3672 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.9302 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.6907 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1653 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.702 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.1326 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9195 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0233 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0572 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9704 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1011 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9285 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.6424 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.7981 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.5583 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 120.578 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 120.2696 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.1319 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.5211 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.839 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.6389 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.0322 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.7908 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1765 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.7654 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.1396 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.0948 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.1596 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0519 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.7884 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.3896 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.7388 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.8709 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 107.5168 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 73.9987 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -103.7702 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -163.3624 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 18.8686 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -44.9647 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) 137.2663 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -123.2825 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 58.3772 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) 117.0061 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) -61.3343 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) -4.3023 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) 177.3574 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -177.617 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -56.119 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) 64.6151 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 21.5918 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -159.4986 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -160.6561 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 18.2535 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 178.7529 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 0.0234 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.1444 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) -178.8739 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -179.4115 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 0.9868 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.4525 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.9457 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.5737 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.3133 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 179.3314 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) -0.5556 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.4087 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.6597 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.4779 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.4537 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.1858 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.8194 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.7458 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.2491 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.6191 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.7862 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.386 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.2086 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -178.4323 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 1.1919 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.0733 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.551 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 178.3459 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -1.3477 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) -0.0184 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.7119 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.0352 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.787 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.5899 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.162 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.0947 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.9816 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.6562 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.2307 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.1861 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.9624 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9269 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.0754 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) 0.1482 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.8414 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) -179.9999 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.3068 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 0.301914 0.109548 -0.224896 2 6 0 0.067121 0.177407 1.292015 3 6 0 1.240555 0.063093 2.210101 4 6 0 2.555958 0.330780 1.813617 5 6 0 3.599794 0.229600 2.726725 6 6 0 3.344996 -0.150727 4.040456 7 6 0 2.038825 -0.422853 4.444714 8 6 0 0.995575 -0.310386 3.538334 9 1 0 -0.022305 -0.515980 3.842765 10 1 0 1.837452 -0.722036 5.466089 11 1 0 4.160694 -0.234165 4.748545 12 1 0 4.612074 0.450001 2.411130 13 1 0 2.779566 0.638928 0.801695 14 8 0 -1.062072 0.281180 1.731662 15 6 0 0.608199 -1.319438 -0.651543 16 6 0 1.788173 -1.619298 -1.331593 17 6 0 2.052130 -2.921207 -1.749942 18 6 0 1.135489 -3.934860 -1.491266 19 6 0 -0.047187 -3.642094 -0.814481 20 6 0 -0.308800 -2.343073 -0.395777 21 1 0 -1.230944 -2.120202 0.127757 22 1 0 -0.764737 -4.427996 -0.611067 23 1 0 1.338914 -4.948169 -1.816170 24 1 0 2.971033 -3.140262 -2.280425 25 1 0 2.504137 -0.832732 -1.542498 26 8 0 -0.865830 0.622815 -0.858220 27 1 0 -0.736592 0.546371 -1.811854 28 1 0 1.160478 0.739107 -0.473645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536474 0.000000 3 C 2.610061 1.494288 0.000000 4 C 3.047161 2.547528 1.399694 0.000000 5 C 4.427470 3.813252 2.420875 1.390538 0.000000 6 C 5.246077 4.290229 2.797247 2.411067 1.391208 7 C 5.010546 3.766622 2.422163 2.785330 2.411183 8 C 3.849598 2.479096 1.401322 2.412579 2.780693 9 H 4.128228 2.644827 2.143766 3.388493 3.862776 10 H 5.952875 4.622333 3.402084 3.868492 3.393461 11 H 6.304239 5.373484 3.880628 3.392365 2.148824 12 H 5.063795 4.688638 3.399596 2.144493 1.083000 13 H 2.733659 2.794776 2.164197 1.081176 2.132150 14 O 2.391242 1.216198 2.361897 3.619299 4.767159 15 C 1.522444 2.512116 3.240412 3.548802 4.770939 16 C 2.534295 3.615728 3.959031 3.779503 4.813558 17 C 3.817655 4.774428 5.024603 4.850589 5.688883 18 C 4.319233 5.079252 5.449292 5.579934 6.419266 19 C 3.813699 4.363368 4.953260 5.428351 6.389885 20 C 2.533282 3.056595 3.870495 4.498638 5.625457 21 H 2.728700 2.884350 3.900159 4.815607 5.967599 22 H 4.677198 5.052073 5.670102 6.289043 7.202998 23 H 5.402594 6.127789 6.429096 6.521032 7.249743 24 H 4.680882 5.674676 5.781078 5.383456 6.068184 25 H 2.733816 3.872194 4.059698 3.552457 4.533793 26 O 1.424138 2.385853 3.763607 4.351164 5.740056 27 H 1.946213 3.227397 4.507637 4.902184 6.285164 28 H 1.093321 2.151392 2.768736 2.710288 4.056134 6 7 8 9 10 6 C 0.000000 7 C 1.394116 0.000000 8 C 2.407779 1.386559 0.000000 9 H 3.392818 2.149250 1.082140 0.000000 10 H 2.152095 1.083176 2.143468 2.477163 0.000000 11 H 1.083381 2.151800 3.389454 4.289212 2.479989 12 H 2.149666 3.393958 3.863657 4.945723 4.290102 13 H 3.381249 3.866221 3.401913 4.293297 4.949382 14 O 4.993929 4.179937 2.801414 2.484619 4.833180 15 C 5.556150 5.368649 4.327044 4.608892 6.268443 16 C 5.782674 5.904239 5.104669 5.591880 6.856821 17 C 6.547960 6.679499 5.991540 6.431700 7.546758 18 C 7.057020 6.956010 6.201069 6.440583 7.695439 19 C 6.875098 6.509539 5.579841 5.609202 7.178034 20 C 6.151160 5.712175 4.616323 4.624455 6.449468 21 H 6.334610 5.675254 4.457000 4.223223 6.314089 22 H 7.538011 7.032927 6.104992 5.974252 7.578744 23 H 7.831979 7.756741 7.092082 7.315789 8.434456 24 H 7.002193 7.313058 6.765248 7.303450 8.193980 25 H 5.686964 6.019238 5.325735 5.956870 7.041096 26 O 6.505878 6.136086 4.864707 4.909953 7.008084 27 H 7.169020 6.912813 5.688492 5.797715 7.823236 28 H 5.093234 5.129512 4.150253 4.648183 6.154159 11 12 13 14 15 11 H 0.000000 12 H 2.476961 0.000000 13 H 4.271701 2.446234 0.000000 14 O 6.053466 5.717177 3.968754 0.000000 15 C 6.554311 5.342462 3.265261 3.321363 0.000000 16 C 6.671996 5.124880 3.260884 4.595569 1.394534 17 C 7.341428 5.935729 4.440110 5.663488 2.420141 18 C 7.860169 6.822195 5.374030 5.743825 2.797071 19 C 7.763215 6.989888 5.378634 4.785908 2.418846 20 C 7.133577 6.316248 4.456935 3.461231 1.397902 21 H 7.347012 6.779425 4.914385 2.892691 2.151971 22 H 8.400805 7.863754 6.342846 5.268123 3.398489 23 H 8.560360 7.597624 6.335957 6.760025 3.880463 24 H 7.698513 6.131369 4.880409 6.638452 3.398770 25 H 6.532969 4.660470 2.781525 4.967774 2.150643 26 O 7.578665 6.381688 4.005557 2.619678 2.447002 27 H 8.223836 6.815505 4.382074 3.568301 2.576048 28 H 6.100805 4.507663 2.063486 3.164302 2.138753 16 17 18 19 20 16 C 0.000000 17 C 1.392715 0.000000 18 C 2.411083 1.390912 0.000000 19 C 2.779866 2.408712 1.393726 0.000000 20 C 2.407674 2.782443 2.412437 1.389680 0.000000 21 H 3.390528 3.865998 3.393262 2.145985 1.083564 22 H 3.863326 3.391487 2.151462 1.083465 2.145025 23 H 3.393822 2.149799 1.083393 2.151857 3.393966 24 H 2.147736 1.083412 2.150205 3.392710 3.865839 25 H 1.084330 2.146875 3.391021 3.864166 3.392449 26 O 3.506406 4.676510 5.017810 4.342987 3.052969 27 H 3.360835 4.450270 4.867124 4.360421 3.246099 28 H 2.586919 3.977672 4.783528 4.557362 3.415358 21 22 23 24 25 21 H 0.000000 22 H 2.467615 0.000000 23 H 4.287240 2.479557 0.000000 24 H 4.949392 4.289638 2.479490 0.000000 25 H 4.289308 4.947628 4.285961 2.467230 0.000000 26 O 2.937618 5.057864 6.067489 5.559220 3.734103 27 H 3.334229 5.117324 5.873475 5.249505 3.532251 28 H 3.775742 5.515821 5.846308 4.646726 2.327776 26 27 28 26 O 0.000000 27 H 0.965383 0.000000 28 H 2.065755 2.329555 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680917 1.237752 0.896259 2 6 0 -0.556923 1.433941 0.007432 3 6 0 -1.626832 0.390842 0.019074 4 6 0 -1.804394 -0.516765 1.069724 5 6 0 -2.837537 -1.446554 1.028432 6 6 0 -3.696419 -1.489133 -0.065172 7 6 0 -3.526143 -0.591796 -1.118429 8 6 0 -2.503924 0.343903 -1.072809 9 1 0 -2.365221 1.047174 -1.883487 10 1 0 -4.191343 -0.624252 -1.972669 11 1 0 -4.497200 -2.218119 -0.097467 12 1 0 -2.971851 -2.136430 1.852398 13 1 0 -1.157797 -0.497444 1.936026 14 8 0 -0.638402 2.404080 -0.721491 15 6 0 1.593072 0.169948 0.308378 16 6 0 1.950214 -0.949720 1.059055 17 6 0 2.810690 -1.909599 0.531922 18 6 0 3.321985 -1.755957 -0.752449 19 6 0 2.971591 -0.638125 -1.507529 20 6 0 2.111422 0.318164 -0.981381 21 1 0 1.844154 1.186714 -1.571550 22 1 0 3.367639 -0.513477 -2.508281 23 1 0 3.991720 -2.501427 -1.164116 24 1 0 3.083050 -2.773140 1.126815 25 1 0 1.560644 -1.072520 2.063509 26 8 0 1.329626 2.500905 1.004836 27 1 0 2.128497 2.372960 1.531522 28 1 0 0.351604 0.908661 1.885503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8152202 0.3733091 0.3168875 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.0913384963 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.51D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632223/Gau-6317.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= 14152752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 696. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1956 357. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 696. Iteration 1 A^-1*A deviation from orthogonality is 5.44D-15 for 1977 1947. Error on total polarization charges = 0.01744 SCF Done: E(RB3LYP) = -691.370171136 A.U. after 1 cycles NFock= 1 Conv=0.85D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 504 NBasis= 504 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 504 NOA= 56 NOB= 56 NVA= 448 NVB= 448 **** Warning!!: The largest alpha MO coefficient is 0.16264301D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.88D-14 1.15D-09 XBig12= 2.07D+02 6.29D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.88D-14 1.15D-09 XBig12= 4.49D+01 7.67D-01. 84 vectors produced by pass 2 Test12= 2.88D-14 1.15D-09 XBig12= 4.66D-01 6.05D-02. 84 vectors produced by pass 3 Test12= 2.88D-14 1.15D-09 XBig12= 2.03D-03 2.64D-03. 84 vectors produced by pass 4 Test12= 2.88D-14 1.15D-09 XBig12= 5.34D-06 1.30D-04. 79 vectors produced by pass 5 Test12= 2.88D-14 1.15D-09 XBig12= 8.01D-09 5.55D-06. 34 vectors produced by pass 6 Test12= 2.88D-14 1.15D-09 XBig12= 1.10D-11 2.10D-07. 3 vectors produced by pass 7 Test12= 2.88D-14 1.15D-09 XBig12= 1.52D-14 9.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 536 with 87 vectors. Isotropic polarizability for W= 0.000000 228.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14108 -19.12914 -10.27712 -10.24712 -10.19859 Alpha occ. eigenvalues -- -10.19600 -10.19448 -10.19083 -10.18974 -10.18740 Alpha occ. eigenvalues -- -10.18680 -10.18537 -10.18382 -10.18329 -10.18290 Alpha occ. eigenvalues -- -10.18246 -1.06898 -1.03690 -0.87803 -0.87226 Alpha occ. eigenvalues -- -0.79632 -0.77211 -0.76527 -0.75990 -0.71550 Alpha occ. eigenvalues -- -0.64449 -0.62358 -0.62159 -0.60742 -0.56729 Alpha occ. eigenvalues -- -0.54698 -0.52484 -0.51433 -0.48783 -0.48365 Alpha occ. eigenvalues -- -0.46988 -0.45833 -0.45204 -0.44752 -0.44231 Alpha occ. eigenvalues -- -0.43595 -0.43188 -0.40924 -0.39082 -0.37974 Alpha occ. eigenvalues -- -0.37639 -0.37237 -0.36161 -0.35860 -0.35157 Alpha occ. eigenvalues -- -0.30436 -0.28157 -0.27646 -0.27207 -0.26780 Alpha occ. eigenvalues -- -0.25801 Alpha virt. eigenvalues -- -0.07748 -0.03466 -0.02561 -0.02172 -0.00319 Alpha virt. eigenvalues -- 0.00986 0.01293 0.01445 0.02084 0.03142 Alpha virt. eigenvalues -- 0.03482 0.03966 0.03989 0.04596 0.05487 Alpha virt. eigenvalues -- 0.05650 0.06711 0.07131 0.07349 0.07646 Alpha virt. eigenvalues -- 0.08412 0.08676 0.09731 0.10297 0.10678 Alpha virt. eigenvalues -- 0.11007 0.11331 0.11823 0.12022 0.12704 Alpha virt. eigenvalues -- 0.12749 0.13180 0.14454 0.14636 0.14857 Alpha virt. eigenvalues -- 0.15162 0.15495 0.15674 0.15837 0.16293 Alpha virt. eigenvalues -- 0.16723 0.17010 0.17478 0.17935 0.18356 Alpha virt. eigenvalues -- 0.18811 0.18987 0.19289 0.19813 0.20008 Alpha virt. eigenvalues -- 0.20285 0.21021 0.21199 0.21538 0.21799 Alpha virt. eigenvalues -- 0.21834 0.22071 0.22564 0.22942 0.23067 Alpha virt. eigenvalues -- 0.23335 0.23571 0.23855 0.24812 0.24958 Alpha virt. eigenvalues -- 0.25250 0.25693 0.26030 0.26412 0.27100 Alpha virt. eigenvalues -- 0.27211 0.27872 0.28206 0.28740 0.28895 Alpha virt. eigenvalues -- 0.29446 0.29920 0.30609 0.30790 0.31618 Alpha virt. eigenvalues -- 0.32005 0.32354 0.32961 0.33586 0.34095 Alpha virt. eigenvalues -- 0.34438 0.35058 0.36295 0.37105 0.38620 Alpha virt. eigenvalues -- 0.38699 0.40189 0.41822 0.42623 0.44034 Alpha virt. eigenvalues -- 0.45660 0.46054 0.46996 0.48607 0.49074 Alpha virt. eigenvalues -- 0.49348 0.50378 0.50445 0.50856 0.51249 Alpha virt. eigenvalues -- 0.51798 0.52335 0.52792 0.53249 0.53759 Alpha virt. eigenvalues -- 0.54315 0.54661 0.55045 0.55618 0.56510 Alpha virt. eigenvalues -- 0.56952 0.58407 0.59479 0.59642 0.60189 Alpha virt. eigenvalues -- 0.60900 0.61982 0.62928 0.63380 0.63685 Alpha virt. eigenvalues -- 0.64023 0.64247 0.64619 0.65211 0.65526 Alpha virt. eigenvalues -- 0.65950 0.66141 0.66821 0.67653 0.68249 Alpha virt. eigenvalues -- 0.68854 0.69716 0.70413 0.70813 0.70987 Alpha virt. eigenvalues -- 0.71847 0.72944 0.73454 0.73890 0.75325 Alpha virt. eigenvalues -- 0.76064 0.76226 0.76442 0.77144 0.77726 Alpha virt. eigenvalues -- 0.78416 0.79243 0.79562 0.80388 0.80604 Alpha virt. eigenvalues -- 0.80826 0.81175 0.81653 0.82010 0.82566 Alpha virt. eigenvalues -- 0.82891 0.83808 0.84059 0.84232 0.85163 Alpha virt. eigenvalues -- 0.86228 0.86635 0.87910 0.88785 0.90675 Alpha virt. eigenvalues -- 0.90978 0.94773 0.96723 0.97209 0.98982 Alpha virt. eigenvalues -- 1.00370 1.01650 1.03381 1.04199 1.06147 Alpha virt. eigenvalues -- 1.06531 1.08996 1.10273 1.11858 1.12369 Alpha virt. eigenvalues -- 1.12978 1.14430 1.15452 1.16043 1.17375 Alpha virt. eigenvalues -- 1.17485 1.18069 1.19814 1.20553 1.21207 Alpha virt. eigenvalues -- 1.22732 1.23604 1.24092 1.24523 1.25391 Alpha virt. eigenvalues -- 1.26177 1.26261 1.27589 1.28038 1.31224 Alpha virt. eigenvalues -- 1.31539 1.32010 1.33066 1.33697 1.34006 Alpha virt. eigenvalues -- 1.34662 1.34692 1.35255 1.36190 1.37220 Alpha virt. eigenvalues -- 1.37498 1.38828 1.41282 1.42169 1.44592 Alpha virt. eigenvalues -- 1.45426 1.47536 1.48111 1.49755 1.50145 Alpha virt. eigenvalues -- 1.52029 1.52812 1.54110 1.55571 1.56359 Alpha virt. eigenvalues -- 1.56831 1.57864 1.59223 1.60299 1.61296 Alpha virt. eigenvalues -- 1.62012 1.64419 1.65381 1.65827 1.66686 Alpha virt. eigenvalues -- 1.68074 1.71947 1.72499 1.73501 1.74992 Alpha virt. eigenvalues -- 1.77907 1.78374 1.79112 1.79868 1.81277 Alpha virt. eigenvalues -- 1.84228 1.88842 1.91569 1.93147 1.94410 Alpha virt. eigenvalues -- 1.94974 1.96069 1.99379 2.00194 2.02076 Alpha virt. eigenvalues -- 2.07169 2.10014 2.14030 2.15750 2.17792 Alpha virt. eigenvalues -- 2.19457 2.20743 2.22716 2.23867 2.31473 Alpha virt. eigenvalues -- 2.33021 2.33546 2.34332 2.35343 2.38135 Alpha virt. eigenvalues -- 2.40851 2.42485 2.47219 2.57107 2.57712 Alpha virt. eigenvalues -- 2.60388 2.61335 2.63870 2.64581 2.65602 Alpha virt. eigenvalues -- 2.66535 2.66763 2.67006 2.68081 2.72978 Alpha virt. eigenvalues -- 2.73441 2.73945 2.75102 2.76049 2.76651 Alpha virt. eigenvalues -- 2.77976 2.78799 2.80416 2.83055 2.83692 Alpha virt. eigenvalues -- 2.84090 2.84369 2.86152 2.88887 2.89164 Alpha virt. eigenvalues -- 2.91138 2.91798 2.93238 2.95630 2.96897 Alpha virt. eigenvalues -- 2.97400 2.98789 3.02895 3.03809 3.07394 Alpha virt. eigenvalues -- 3.08013 3.10650 3.11106 3.11328 3.12227 Alpha virt. eigenvalues -- 3.12908 3.14690 3.15424 3.16455 3.18280 Alpha virt. eigenvalues -- 3.18658 3.22475 3.23936 3.25909 3.27901 Alpha virt. eigenvalues -- 3.28541 3.29425 3.29534 3.29868 3.30410 Alpha virt. eigenvalues -- 3.31347 3.32869 3.33825 3.34177 3.36306 Alpha virt. eigenvalues -- 3.36744 3.38352 3.41073 3.42392 3.43544 Alpha virt. eigenvalues -- 3.44353 3.45550 3.45988 3.48228 3.48452 Alpha virt. eigenvalues -- 3.50820 3.51242 3.51642 3.54695 3.55473 Alpha virt. eigenvalues -- 3.56645 3.56913 3.57606 3.58384 3.59148 Alpha virt. eigenvalues -- 3.59797 3.60525 3.61644 3.62205 3.62824 Alpha virt. eigenvalues -- 3.65151 3.65798 3.67159 3.68101 3.70302 Alpha virt. eigenvalues -- 3.71010 3.72249 3.73987 3.74694 3.75352 Alpha virt. eigenvalues -- 3.75829 3.75999 3.76785 3.78455 3.79841 Alpha virt. eigenvalues -- 3.82389 3.84010 3.85993 3.87133 3.88959 Alpha virt. eigenvalues -- 3.90377 3.91272 3.92262 3.92684 3.93746 Alpha virt. eigenvalues -- 3.94446 3.95123 3.96473 3.97178 4.00202 Alpha virt. eigenvalues -- 4.03108 4.07847 4.10330 4.10647 4.11755 Alpha virt. eigenvalues -- 4.15692 4.19343 4.29110 4.38018 4.53026 Alpha virt. eigenvalues -- 4.53220 4.56857 4.58567 4.64164 4.66375 Alpha virt. eigenvalues -- 4.81773 4.82719 4.87330 4.91403 5.12695 Alpha virt. eigenvalues -- 5.13806 5.28838 5.29333 5.36505 5.48351 Alpha virt. eigenvalues -- 5.87245 6.05819 6.82907 6.86798 6.89425 Alpha virt. eigenvalues -- 7.03140 7.04274 7.09142 7.20258 7.26100 Alpha virt. eigenvalues -- 7.27334 7.39235 23.66559 23.68014 23.89511 Alpha virt. eigenvalues -- 23.98793 23.99616 24.00499 24.04392 24.08856 Alpha virt. eigenvalues -- 24.09332 24.11254 24.12714 24.13830 24.18031 Alpha virt. eigenvalues -- 24.19089 50.00512 50.04714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.208868 -1.050078 -0.369820 0.707334 -0.383801 0.028700 2 C -1.050078 7.947895 -1.986306 0.396052 0.140367 0.041047 3 C -0.369820 -1.986306 9.006970 -0.738108 0.012351 -0.626225 4 C 0.707334 0.396052 -0.738108 9.168612 -0.932179 0.365216 5 C -0.383801 0.140367 0.012351 -0.932179 7.103568 0.077415 6 C 0.028700 0.041047 -0.626225 0.365216 0.077415 5.353239 7 C -0.280329 -0.463154 0.527724 -0.529361 0.702548 0.148041 8 C -0.569732 0.711045 -1.089173 -1.563110 -0.876072 0.347705 9 H 0.001515 0.018198 -0.119540 0.008952 -0.007478 0.028700 10 H 0.000587 0.001779 0.019886 -0.011665 0.023891 -0.081259 11 H 0.000212 0.000095 -0.005472 0.030397 -0.080839 0.456641 12 H 0.001764 -0.000797 0.034961 -0.069021 0.443884 -0.084517 13 H -0.024049 -0.009767 -0.064265 0.411215 -0.047960 0.018796 14 O 0.000398 0.466546 -0.043953 -0.032276 0.006506 -0.007856 15 C -2.483711 0.086844 0.216419 0.046031 0.080781 -0.027109 16 C 0.957388 -0.560046 -0.240872 0.119980 0.183717 0.021295 17 C -0.453386 -0.035301 -0.083030 -0.039721 0.082382 0.002747 18 C 0.061816 -0.005265 0.025081 -0.043088 -0.000921 -0.000288 19 C -1.261113 0.236889 0.034896 -0.156318 0.018179 -0.001704 20 C 0.577155 0.247164 0.550310 -0.477032 -0.154285 -0.022889 21 H -0.009606 0.015098 -0.009941 -0.001816 -0.000124 0.000048 22 H 0.000254 0.001303 -0.000612 0.000110 0.000004 0.000001 23 H 0.001828 -0.000406 0.000004 0.000024 -0.000022 0.000000 24 H 0.002189 0.001199 0.000043 -0.000098 -0.000242 -0.000016 25 H -0.029715 0.006203 -0.007216 -0.004482 0.004752 0.000063 26 O 0.232101 -0.075278 0.000279 -0.012174 -0.009624 -0.000123 27 H 0.014278 0.014427 -0.010164 0.001440 0.000815 0.000020 28 H 0.174501 0.012032 -0.019319 -0.032015 0.040201 -0.000467 7 8 9 10 11 12 1 C -0.280329 -0.569732 0.001515 0.000587 0.000212 0.001764 2 C -0.463154 0.711045 0.018198 0.001779 0.000095 -0.000797 3 C 0.527724 -1.089173 -0.119540 0.019886 -0.005472 0.034961 4 C -0.529361 -1.563110 0.008952 -0.011665 0.030397 -0.069021 5 C 0.702548 -0.876072 -0.007478 0.023891 -0.080839 0.443884 6 C 0.148041 0.347705 0.028700 -0.081259 0.456641 -0.084517 7 C 6.906800 -1.202637 -0.075649 0.437732 -0.079973 0.022845 8 C -1.202637 9.370869 0.484184 -0.047191 0.022484 -0.004773 9 H -0.075649 0.484184 0.535043 -0.005329 -0.000325 0.000088 10 H 0.437732 -0.047191 -0.005329 0.554624 -0.005036 -0.000336 11 H -0.079973 0.022484 -0.000325 -0.005036 0.553279 -0.004976 12 H 0.022845 -0.004773 0.000088 -0.000336 -0.004976 0.553518 13 H -0.007313 0.030117 -0.000323 0.000101 -0.000385 -0.005025 14 O 0.032874 -0.108704 0.006516 0.000175 -0.000000 0.000026 15 C 0.026932 -0.005022 -0.000910 0.000080 -0.000179 -0.000240 16 C -0.029899 -0.129153 -0.000872 0.000135 0.000022 0.000265 17 C 0.013916 0.042185 0.000260 -0.000005 -0.000024 0.000171 18 C 0.001646 0.019026 0.000045 -0.000002 0.000006 0.000037 19 C 0.075959 0.165534 0.000106 -0.000025 -0.000012 -0.000018 20 C 0.027899 0.170857 0.002204 -0.000140 0.000044 -0.000092 21 H -0.000608 0.003414 0.000028 0.000000 -0.000000 -0.000000 22 H 0.000028 -0.000027 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000002 -0.000031 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000028 0.000187 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000066 -0.000391 -0.000001 0.000000 0.000000 0.000000 26 O 0.006096 0.035989 0.000117 -0.000001 -0.000000 -0.000001 27 H -0.000710 -0.002136 0.000001 0.000000 -0.000000 0.000000 28 H 0.005069 0.027237 0.000060 0.000000 -0.000000 -0.000023 13 14 15 16 17 18 1 C -0.024049 0.000398 -2.483711 0.957388 -0.453386 0.061816 2 C -0.009767 0.466546 0.086844 -0.560046 -0.035301 -0.005265 3 C -0.064265 -0.043953 0.216419 -0.240872 -0.083030 0.025081 4 C 0.411215 -0.032276 0.046031 0.119980 -0.039721 -0.043088 5 C -0.047960 0.006506 0.080781 0.183717 0.082382 -0.000921 6 C 0.018796 -0.007856 -0.027109 0.021295 0.002747 -0.000288 7 C -0.007313 0.032874 0.026932 -0.029899 0.013916 0.001646 8 C 0.030117 -0.108704 -0.005022 -0.129153 0.042185 0.019026 9 H -0.000323 0.006516 -0.000910 -0.000872 0.000260 0.000045 10 H 0.000101 0.000175 0.000080 0.000135 -0.000005 -0.000002 11 H -0.000385 -0.000000 -0.000179 0.000022 -0.000024 0.000006 12 H -0.005025 0.000026 -0.000240 0.000265 0.000171 0.000037 13 H 0.561068 0.000932 0.012766 0.011930 0.006740 -0.000177 14 O 0.000932 8.161256 -0.015893 -0.005721 0.001230 0.000647 15 C 0.012766 -0.015893 10.260317 -1.194971 0.303530 -1.064327 16 C 0.011930 -0.005721 -1.194971 9.857675 -0.188383 0.315606 17 C 0.006740 0.001230 0.303530 -0.188383 6.415977 0.167700 18 C -0.000177 0.000647 -1.064327 0.315606 0.167700 5.641331 19 C 0.000450 0.036937 0.365039 -0.981376 0.726127 0.259323 20 C -0.010433 -0.039321 -1.854103 -2.270968 -1.099296 0.399980 21 H -0.000000 0.001315 -0.081693 0.019226 -0.011241 0.028404 22 H 0.000000 0.000009 0.038114 -0.009147 0.027327 -0.090186 23 H -0.000000 -0.000000 -0.010500 0.032044 -0.089237 0.462335 24 H 0.000010 -0.000003 0.015087 -0.040009 0.438002 -0.081202 25 H 0.000978 -0.000054 -0.071644 0.452566 -0.046273 0.021948 26 O -0.000075 -0.004572 0.030007 -0.039331 -0.009084 0.000007 27 H 0.000089 -0.001422 0.059876 -0.010267 -0.006740 -0.001529 28 H 0.006141 0.001855 0.063181 0.053115 0.047032 -0.003846 19 20 21 22 23 24 1 C -1.261113 0.577155 -0.009606 0.000254 0.001828 0.002189 2 C 0.236889 0.247164 0.015098 0.001303 -0.000406 0.001199 3 C 0.034896 0.550310 -0.009941 -0.000612 0.000004 0.000043 4 C -0.156318 -0.477032 -0.001816 0.000110 0.000024 -0.000098 5 C 0.018179 -0.154285 -0.000124 0.000004 -0.000022 -0.000242 6 C -0.001704 -0.022889 0.000048 0.000001 0.000000 -0.000016 7 C 0.075959 0.027899 -0.000608 0.000028 -0.000002 0.000028 8 C 0.165534 0.170857 0.003414 -0.000027 -0.000031 0.000187 9 H 0.000106 0.002204 0.000028 -0.000000 0.000000 -0.000000 10 H -0.000025 -0.000140 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000012 0.000044 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000018 -0.000092 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.000450 -0.010433 -0.000000 0.000000 -0.000000 0.000010 14 O 0.036937 -0.039321 0.001315 0.000009 -0.000000 -0.000003 15 C 0.365039 -1.854103 -0.081693 0.038114 -0.010500 0.015087 16 C -0.981376 -2.270968 0.019226 -0.009147 0.032044 -0.040009 17 C 0.726127 -1.099296 -0.011241 0.027327 -0.089237 0.438002 18 C 0.259323 0.399980 0.028404 -0.090186 0.462335 -0.081202 19 C 7.409140 -0.992729 -0.070235 0.456448 -0.089407 0.029446 20 C -0.992729 11.213604 0.462755 -0.081464 0.036180 -0.021545 21 H -0.070235 0.462755 0.537802 -0.005300 -0.000355 0.000082 22 H 0.456448 -0.081464 -0.005300 0.559795 -0.004971 -0.000356 23 H -0.089407 0.036180 -0.000355 -0.004971 0.559941 -0.005016 24 H 0.029446 -0.021545 0.000082 -0.000356 -0.005016 0.558803 25 H 0.000338 0.008252 -0.000318 0.000092 -0.000385 -0.004943 26 O 0.083914 -0.098881 0.000280 0.000097 -0.000009 0.000017 27 H 0.002564 -0.026608 -0.000040 0.000004 -0.000001 0.000008 28 H 0.016031 -0.072240 -0.000151 0.000025 -0.000004 -0.000062 25 26 27 28 1 C -0.029715 0.232101 0.014278 0.174501 2 C 0.006203 -0.075278 0.014427 0.012032 3 C -0.007216 0.000279 -0.010164 -0.019319 4 C -0.004482 -0.012174 0.001440 -0.032015 5 C 0.004752 -0.009624 0.000815 0.040201 6 C 0.000063 -0.000123 0.000020 -0.000467 7 C 0.000066 0.006096 -0.000710 0.005069 8 C -0.000391 0.035989 -0.002136 0.027237 9 H -0.000001 0.000117 0.000001 0.000060 10 H 0.000000 -0.000001 0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000001 0.000000 -0.000023 13 H 0.000978 -0.000075 0.000089 0.006141 14 O -0.000054 -0.004572 -0.001422 0.001855 15 C -0.071644 0.030007 0.059876 0.063181 16 C 0.452566 -0.039331 -0.010267 0.053115 17 C -0.046273 -0.009084 -0.006740 0.047032 18 C 0.021948 0.000007 -0.001529 -0.003846 19 C 0.000338 0.083914 0.002564 0.016031 20 C 0.008252 -0.098881 -0.026608 -0.072240 21 H -0.000318 0.000280 -0.000040 -0.000151 22 H 0.000092 0.000097 0.000004 0.000025 23 H -0.000385 -0.000009 -0.000001 -0.000004 24 H -0.004943 0.000017 0.000008 -0.000062 25 H 0.549448 0.000460 0.000464 0.006825 26 O 0.000460 8.040049 0.247988 -0.043430 27 H 0.000464 0.247988 0.441416 -0.005032 28 H 0.006825 -0.043430 -0.005032 0.603667 Mulliken charges: 1 1 C -0.055549 2 C -0.157786 3 C 0.985092 4 C -0.612897 5 C -0.427814 6 C -0.037221 7 C -0.266567 8 C 0.167318 9 H 0.124411 10 H 0.111999 11 H 0.114041 12 H 0.112259 13 H 0.108439 14 O -0.457446 15 C 1.205298 16 C -0.323949 17 C -0.213603 18 C -0.114106 19 C -0.364383 20 C -0.474378 21 H 0.122979 22 H 0.108453 23 H 0.107992 24 H 0.108393 25 H 0.112965 26 O -0.384817 27 H 0.281260 28 H 0.119616 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064068 2 C -0.157786 3 C 0.985092 4 C -0.504458 5 C -0.315555 6 C 0.076820 7 C -0.154568 8 C 0.291729 14 O -0.457446 15 C 1.205298 16 C -0.210984 17 C -0.105210 18 C -0.006114 19 C -0.255930 20 C -0.351400 26 O -0.103557 APT charges: 1 1 C 0.505755 2 C 1.362868 3 C -0.384004 4 C 0.009745 5 C -0.112320 6 C 0.035571 7 C -0.105340 8 C 0.022476 9 H 0.086886 10 H 0.045426 11 H 0.050461 12 H 0.047795 13 H 0.071168 14 O -1.011827 15 C -0.075709 16 C -0.065728 17 C -0.046404 18 C -0.033592 19 C -0.027697 20 C -0.085104 21 H 0.070981 22 H 0.040692 23 H 0.044931 24 H 0.042666 25 H 0.049826 26 O -0.838338 27 H 0.335352 28 H -0.036538 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.469217 2 C 1.362868 3 C -0.384004 4 C 0.080914 5 C -0.064525 6 C 0.086032 7 C -0.059913 8 C 0.109363 14 O -1.011827 15 C -0.075709 16 C -0.015902 17 C -0.003739 18 C 0.011339 19 C 0.012994 20 C -0.014123 26 O -0.502986 Electronic spatial extent (au): = 3689.4714 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3125 Y= -5.6975 Z= 2.4778 Tot= 6.2209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.2517 YY= -104.8773 ZZ= -82.9756 XY= 3.6589 XZ= 1.8547 YZ= 0.5759 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1165 YY= -15.5092 ZZ= 6.3926 XY= 3.6589 XZ= 1.8547 YZ= 0.5759 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0086 YYY= -43.0220 ZZZ= 7.7793 XYY= 9.3078 XXY= -29.4831 XXZ= -16.2117 XZZ= 8.8953 YZZ= 3.2223 YYZ= 15.8710 XYZ= 8.2110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3138.4205 YYYY= -1308.6686 ZZZZ= -587.7943 XXXY= 84.3356 XXXZ= 46.6344 YYYX= 3.0994 YYYZ= 2.2752 ZZZX= 12.8347 ZZZY= -3.9168 XXYY= -634.2396 XXZZ= -571.5684 YYZZ= -290.8558 XXYZ= 24.9107 YYXZ= 0.2627 ZZXY= 17.1106 N-N= 1.009091338496D+03 E-N=-3.628870264573D+03 KE= 6.885084968007D+02 Exact polarizability: 232.820 8.020 234.316 0.094 -25.299 218.510 Approx polarizability: 252.238 9.618 282.307 0.052 -39.014 272.520 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 --- 0.0006 0.0008 0.0011 3.7778 7.5433 10.8025 Low frequencies --- 19.8670 29.9816 46.6781 Diagonal vibrational polarizability: 73.6784522 56.1408797 84.4573080 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 -- 19.7035 29.7032 46.6696 Red. masses -- 3.8237 5.5150 3.9936 Frc consts -- 0.0009 0.0029 0.0051 IR Inten -- 0.3060 1.2518 0.2345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.02 0.08 0.03 -0.01 -0.06 0.03 2 6 0.01 -0.02 -0.00 -0.01 0.09 0.07 0.00 -0.03 0.03 3 6 -0.00 -0.01 0.02 0.05 0.04 0.03 -0.02 -0.01 0.00 4 6 -0.10 0.11 0.11 0.02 0.07 0.05 -0.13 0.08 0.06 5 6 -0.11 0.12 0.13 0.09 -0.00 -0.00 -0.16 0.11 0.04 6 6 -0.02 0.01 0.06 0.19 -0.11 -0.08 -0.07 0.06 -0.02 7 6 0.08 -0.12 -0.03 0.22 -0.14 -0.10 0.05 -0.03 -0.08 8 6 0.09 -0.12 -0.05 0.15 -0.06 -0.05 0.07 -0.06 -0.07 9 1 0.17 -0.22 -0.12 0.17 -0.09 -0.06 0.16 -0.12 -0.11 10 1 0.16 -0.21 -0.08 0.30 -0.23 -0.16 0.12 -0.08 -0.14 11 1 -0.03 0.01 0.07 0.25 -0.17 -0.12 -0.09 0.08 -0.03 12 1 -0.19 0.22 0.20 0.06 0.03 0.02 -0.25 0.18 0.09 13 1 -0.18 0.20 0.16 -0.05 0.15 0.10 -0.19 0.12 0.11 14 8 0.03 -0.05 -0.04 -0.07 0.13 0.13 0.03 -0.02 0.03 15 6 0.01 0.01 -0.01 -0.04 0.03 0.01 0.00 -0.03 -0.01 16 6 -0.10 -0.08 -0.09 -0.05 0.03 0.02 0.17 0.05 0.03 17 6 -0.11 -0.07 -0.12 -0.13 -0.02 -0.00 0.21 0.09 0.02 18 6 0.00 0.03 -0.06 -0.21 -0.09 -0.04 0.08 0.05 -0.04 19 6 0.12 0.12 0.02 -0.19 -0.09 -0.05 -0.10 -0.03 -0.08 20 6 0.12 0.11 0.04 -0.11 -0.03 -0.02 -0.14 -0.08 -0.07 21 1 0.21 0.18 0.11 -0.10 -0.04 -0.03 -0.27 -0.14 -0.10 22 1 0.20 0.20 0.06 -0.25 -0.14 -0.08 -0.21 -0.07 -0.13 23 1 0.00 0.04 -0.08 -0.27 -0.14 -0.06 0.11 0.09 -0.05 24 1 -0.19 -0.14 -0.18 -0.14 -0.02 0.01 0.35 0.16 0.06 25 1 -0.18 -0.16 -0.13 -0.00 0.08 0.05 0.27 0.08 0.08 26 8 -0.02 -0.00 0.03 0.07 0.05 -0.02 -0.01 -0.07 0.09 27 1 -0.02 0.00 0.03 0.08 0.04 -0.04 -0.00 -0.10 0.08 28 1 0.00 -0.04 0.00 0.04 0.10 0.04 -0.01 -0.11 0.01 4 5 6 A A A Frequencies -- 92.7521 138.6778 171.6749 Red. masses -- 7.2842 5.0458 4.6735 Frc consts -- 0.0369 0.0572 0.0812 IR Inten -- 4.8361 1.8283 3.4586 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.12 -0.07 -0.06 -0.01 -0.06 -0.05 -0.05 2 6 -0.10 0.06 0.06 -0.04 0.08 -0.02 -0.00 0.05 -0.11 3 6 -0.05 0.02 0.02 -0.13 0.18 0.07 0.06 -0.00 -0.17 4 6 -0.07 0.03 0.02 -0.05 0.17 0.06 0.14 0.05 -0.11 5 6 -0.07 0.03 0.01 0.11 -0.01 0.01 0.12 0.08 0.06 6 6 -0.03 0.00 -0.02 0.18 -0.14 -0.03 0.01 0.04 0.15 7 6 -0.01 -0.02 -0.03 0.03 -0.05 0.02 -0.04 -0.06 0.05 8 6 -0.02 -0.00 -0.01 -0.12 0.12 0.07 -0.01 -0.07 -0.11 9 1 -0.01 -0.00 -0.01 -0.20 0.15 0.08 -0.08 -0.13 -0.18 10 1 0.02 -0.04 -0.05 0.05 -0.13 0.01 -0.12 -0.11 0.12 11 1 -0.03 -0.01 -0.03 0.33 -0.30 -0.10 -0.03 0.08 0.28 12 1 -0.09 0.04 0.02 0.20 -0.05 -0.01 0.18 0.15 0.12 13 1 -0.10 0.05 0.04 -0.08 0.24 0.08 0.20 0.10 -0.16 14 8 -0.27 0.22 0.29 0.13 0.01 -0.14 -0.05 0.16 0.04 15 6 -0.03 -0.08 -0.11 -0.13 -0.09 -0.04 -0.01 -0.00 -0.07 16 6 -0.05 -0.06 -0.06 -0.10 -0.08 -0.04 -0.03 0.01 -0.04 17 6 0.07 -0.01 0.05 0.03 0.01 0.00 -0.02 -0.01 0.02 18 6 0.21 0.01 0.11 0.11 0.07 0.04 0.02 -0.04 0.03 19 6 0.20 -0.03 0.05 0.02 0.03 0.02 0.04 -0.06 -0.01 20 6 0.08 -0.08 -0.06 -0.10 -0.06 -0.03 0.02 -0.04 -0.06 21 1 0.11 -0.10 -0.10 -0.15 -0.08 -0.04 0.04 -0.07 -0.11 22 1 0.31 -0.02 0.09 0.06 0.07 0.04 0.06 -0.10 -0.01 23 1 0.33 0.06 0.20 0.23 0.16 0.09 0.02 -0.06 0.06 24 1 0.06 0.02 0.09 0.08 0.03 0.01 -0.04 0.01 0.05 25 1 -0.13 -0.06 -0.09 -0.13 -0.12 -0.06 -0.05 0.04 -0.05 26 8 0.11 -0.07 -0.21 0.05 -0.12 0.06 -0.10 -0.06 0.26 27 1 0.18 -0.13 -0.32 0.06 -0.24 0.03 -0.23 -0.11 0.44 28 1 0.08 0.01 -0.08 -0.10 -0.07 -0.03 -0.16 -0.19 -0.14 7 8 9 A A A Frequencies -- 188.1114 245.1752 256.8422 Red. masses -- 4.7634 4.6987 1.2109 Frc consts -- 0.0993 0.1664 0.0471 IR Inten -- 0.8635 3.5148 169.0783 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.05 -0.01 -0.04 0.02 0.00 0.01 -0.00 2 6 -0.03 0.00 0.02 -0.03 0.01 -0.06 0.00 -0.00 0.01 3 6 -0.11 0.07 0.10 -0.09 0.07 -0.12 0.01 0.00 0.01 4 6 -0.13 0.06 0.09 -0.03 0.12 -0.08 0.01 0.00 0.01 5 6 -0.05 -0.03 -0.01 0.03 0.05 0.01 0.00 0.01 0.00 6 6 0.04 -0.09 -0.09 0.02 -0.08 0.02 0.01 0.01 -0.01 7 6 -0.00 -0.00 -0.02 -0.08 -0.08 -0.00 0.02 0.02 -0.00 8 6 -0.09 0.08 0.09 -0.15 0.01 -0.08 0.02 0.01 0.01 9 1 -0.10 0.12 0.12 -0.24 -0.01 -0.12 0.03 0.02 0.02 10 1 0.05 -0.02 -0.06 -0.11 -0.16 0.02 0.02 0.02 -0.01 11 1 0.14 -0.20 -0.19 0.09 -0.15 0.06 0.02 0.01 -0.02 12 1 -0.05 -0.07 -0.05 0.10 0.09 0.05 -0.00 0.00 -0.00 13 1 -0.18 0.08 0.12 -0.01 0.20 -0.10 0.00 -0.00 0.01 14 8 -0.03 -0.01 0.00 0.01 0.09 0.05 0.00 -0.00 0.01 15 6 0.16 0.09 -0.09 0.09 -0.05 0.18 -0.01 -0.03 0.01 16 6 0.12 0.11 -0.04 0.19 -0.07 0.12 -0.01 -0.04 -0.01 17 6 0.00 -0.02 0.01 0.11 -0.07 -0.04 0.01 -0.02 -0.01 18 6 -0.03 -0.16 -0.02 -0.07 -0.06 -0.12 0.03 0.00 -0.00 19 6 0.10 -0.14 -0.05 -0.03 0.05 0.03 -0.00 -0.01 -0.00 20 6 0.21 -0.01 -0.09 0.08 0.05 0.20 -0.02 -0.03 0.00 21 1 0.29 -0.02 -0.15 0.09 0.12 0.30 -0.04 -0.03 0.01 22 1 0.10 -0.24 -0.06 -0.12 0.12 0.00 -0.01 0.01 -0.00 23 1 -0.16 -0.28 -0.01 -0.21 -0.10 -0.26 0.06 0.03 0.00 24 1 -0.08 -0.01 0.07 0.14 -0.12 -0.12 0.03 -0.02 -0.02 25 1 0.11 0.20 -0.03 0.28 -0.14 0.15 -0.01 -0.06 -0.01 26 8 -0.14 0.08 0.12 -0.02 -0.02 -0.12 -0.02 0.03 -0.08 27 1 -0.18 0.14 0.19 -0.05 0.05 -0.06 -0.54 0.27 0.77 28 1 0.07 -0.16 -0.09 -0.07 0.09 0.05 0.01 0.05 0.01 10 11 12 A A A Frequencies -- 305.5812 342.7031 384.5901 Red. masses -- 4.2360 6.6592 6.2421 Frc consts -- 0.2331 0.4608 0.5440 IR Inten -- 33.8293 2.3088 6.2842 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.02 0.08 0.02 0.11 0.10 0.22 0.05 2 6 0.02 0.04 -0.01 0.08 -0.03 0.12 0.02 0.13 -0.04 3 6 -0.04 -0.02 -0.02 -0.04 0.01 -0.09 0.00 0.01 -0.01 4 6 -0.07 -0.04 -0.04 -0.06 0.00 -0.09 -0.06 -0.01 -0.03 5 6 -0.08 -0.06 -0.02 -0.04 -0.03 -0.01 -0.06 -0.04 -0.04 6 6 -0.10 -0.09 0.00 -0.08 -0.10 0.03 -0.09 -0.07 -0.01 7 6 -0.09 -0.09 0.01 -0.10 -0.12 0.01 -0.06 -0.05 0.01 8 6 -0.08 -0.07 -0.01 -0.11 -0.06 -0.06 -0.04 -0.05 0.01 9 1 -0.12 -0.09 -0.04 -0.19 -0.11 -0.12 -0.09 -0.08 -0.02 10 1 -0.08 -0.08 0.00 -0.12 -0.15 0.03 -0.05 -0.02 0.00 11 1 -0.09 -0.10 0.01 -0.07 -0.12 0.08 -0.08 -0.08 -0.01 12 1 -0.05 -0.04 0.00 0.03 0.01 0.04 -0.03 -0.03 -0.02 13 1 -0.08 -0.06 -0.03 -0.03 0.03 -0.12 -0.08 -0.04 -0.01 14 8 0.03 0.03 -0.02 0.39 0.06 0.23 -0.13 0.05 -0.13 15 6 0.01 0.06 -0.04 0.03 0.06 -0.05 0.07 0.02 0.12 16 6 0.00 0.12 0.02 -0.09 0.02 -0.07 -0.00 -0.16 -0.03 17 6 -0.04 0.08 0.05 -0.07 0.01 -0.00 0.03 -0.13 -0.10 18 6 -0.09 0.02 0.02 0.08 0.04 0.06 0.20 -0.01 -0.03 19 6 0.00 0.04 -0.00 -0.00 -0.04 -0.03 -0.02 -0.08 -0.01 20 6 0.05 0.09 -0.02 -0.06 -0.04 -0.11 -0.07 -0.14 0.05 21 1 0.10 0.11 -0.01 -0.10 -0.10 -0.17 -0.17 -0.21 -0.01 22 1 0.03 -0.01 0.01 0.01 -0.09 -0.03 -0.14 -0.03 -0.05 23 1 -0.16 -0.04 0.02 0.19 0.10 0.15 0.34 0.10 -0.00 24 1 -0.05 0.09 0.07 -0.12 0.01 0.02 -0.03 -0.18 -0.15 25 1 0.00 0.19 0.03 -0.15 0.04 -0.09 -0.03 -0.32 -0.06 26 8 0.33 -0.10 0.04 -0.10 0.14 -0.07 0.12 0.26 0.18 27 1 -0.13 -0.19 0.72 0.04 0.30 -0.25 0.24 0.17 -0.01 28 1 0.04 0.03 -0.03 0.28 0.01 0.17 0.01 0.26 0.04 13 14 15 A A A Frequencies -- 410.6843 414.5673 429.6700 Red. masses -- 2.8179 2.8498 4.0432 Frc consts -- 0.2800 0.2886 0.4398 IR Inten -- 0.3144 0.0808 1.4530 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 -0.08 0.02 0.00 2 6 0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.09 0.16 0.06 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.14 0.17 0.15 4 6 0.11 -0.12 -0.08 -0.04 0.05 0.03 0.04 -0.11 -0.02 5 6 -0.12 0.13 0.09 0.04 -0.04 -0.03 0.04 -0.11 -0.05 6 6 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.16 0.11 0.09 7 6 0.12 -0.12 -0.08 -0.04 0.05 0.03 0.09 -0.10 -0.04 8 6 -0.12 0.13 0.09 0.04 -0.04 -0.04 0.06 -0.07 0.01 9 1 -0.27 0.29 0.21 0.10 -0.10 -0.08 0.19 -0.20 -0.09 10 1 0.25 -0.26 -0.18 -0.09 0.09 0.07 0.25 -0.22 -0.16 11 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.32 0.28 0.18 12 1 -0.25 0.27 0.19 0.09 -0.10 -0.07 0.14 -0.24 -0.14 13 1 0.28 -0.30 -0.20 -0.09 0.11 0.07 0.16 -0.29 -0.10 14 8 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.10 0.09 -0.07 15 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.07 -0.03 -0.02 16 6 0.05 0.03 0.03 0.16 0.10 0.08 0.05 0.00 -0.01 17 6 -0.06 -0.03 -0.02 -0.14 -0.09 -0.07 0.05 -0.00 -0.01 18 6 0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.07 -0.05 19 6 0.05 0.04 0.03 0.15 0.10 0.07 0.05 -0.01 0.02 20 6 -0.06 -0.03 -0.03 -0.15 -0.09 -0.07 0.04 -0.01 0.02 21 1 -0.13 -0.08 -0.06 -0.33 -0.21 -0.16 0.10 0.01 0.03 22 1 0.11 0.08 0.06 0.33 0.22 0.16 0.09 0.05 0.04 23 1 0.00 0.01 0.00 -0.03 -0.02 -0.02 -0.07 -0.11 -0.08 24 1 -0.13 -0.08 -0.06 -0.32 -0.21 -0.16 0.09 0.03 0.02 25 1 0.12 0.07 0.06 0.35 0.22 0.16 0.12 0.00 0.02 26 8 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.03 -0.00 -0.02 27 1 0.01 -0.01 0.01 -0.01 -0.00 0.02 -0.03 -0.02 -0.03 28 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.06 0.03 0.01 16 17 18 A A A Frequencies -- 480.7472 522.4291 605.8925 Red. masses -- 5.9129 3.8113 4.3726 Frc consts -- 0.8052 0.6129 0.9458 IR Inten -- 2.1498 18.3495 80.7573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.19 0.08 -0.10 -0.11 0.21 -0.04 -0.12 2 6 0.14 0.10 -0.23 0.04 -0.04 -0.09 0.13 -0.07 -0.04 3 6 0.18 -0.09 0.04 -0.08 0.09 0.07 -0.03 0.07 0.03 4 6 -0.06 -0.10 0.09 -0.01 0.00 0.02 -0.02 0.06 -0.02 5 6 -0.15 -0.05 0.01 0.04 -0.04 -0.03 0.03 -0.00 -0.05 6 6 -0.05 -0.14 -0.07 -0.05 0.06 0.03 -0.06 0.02 0.03 7 6 -0.00 0.02 0.10 0.04 -0.03 -0.03 0.00 -0.05 -0.02 8 6 0.08 -0.05 0.18 0.00 0.00 0.01 -0.04 0.01 0.02 9 1 0.01 0.02 0.23 0.10 -0.09 -0.05 0.02 -0.09 -0.06 10 1 -0.01 0.24 0.09 0.14 -0.13 -0.10 0.11 -0.14 -0.10 11 1 -0.03 -0.16 -0.18 -0.08 0.09 0.05 -0.03 -0.01 0.04 12 1 -0.25 0.02 0.06 0.12 -0.15 -0.10 0.16 -0.10 -0.11 13 1 -0.21 -0.16 0.22 0.05 -0.08 -0.02 0.05 -0.02 -0.07 14 8 0.14 0.28 -0.02 -0.03 0.03 0.01 -0.06 -0.05 0.04 15 6 -0.03 -0.06 0.01 0.26 0.07 0.08 -0.02 -0.19 -0.09 16 6 0.00 -0.03 0.06 -0.00 -0.01 0.07 -0.06 -0.13 0.08 17 6 0.02 0.00 0.01 -0.12 -0.06 0.01 0.06 -0.00 0.12 18 6 -0.04 0.02 -0.02 0.06 0.17 0.10 -0.20 0.06 0.00 19 6 -0.00 0.04 0.01 -0.12 0.00 -0.06 0.05 0.12 -0.03 20 6 -0.02 -0.01 0.04 -0.00 0.04 -0.01 -0.06 -0.01 -0.07 21 1 -0.04 0.02 0.09 -0.26 -0.05 -0.04 0.02 0.16 0.14 22 1 0.02 0.08 0.02 -0.33 -0.20 -0.17 0.34 0.18 0.10 23 1 -0.07 0.01 -0.05 0.13 0.21 0.13 -0.17 0.09 0.00 24 1 0.06 -0.01 -0.03 -0.31 -0.23 -0.16 0.41 0.10 0.11 25 1 0.02 -0.03 0.06 -0.22 -0.07 -0.02 0.04 0.08 0.15 26 8 -0.10 -0.02 -0.01 -0.03 -0.08 -0.02 -0.02 0.13 0.07 27 1 -0.06 -0.05 -0.10 -0.05 -0.05 0.02 0.06 0.24 -0.01 28 1 -0.32 -0.01 -0.27 -0.04 -0.13 -0.16 0.20 -0.07 -0.13 19 20 21 A A A Frequencies -- 631.8951 633.0124 676.0613 Red. masses -- 6.4015 6.4356 6.1805 Frc consts -- 1.5060 1.5194 1.6644 IR Inten -- 0.5413 1.1536 42.5967 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.03 0.02 -0.01 -0.05 0.08 -0.17 2 6 -0.01 0.02 0.01 -0.01 -0.04 -0.01 -0.01 -0.18 -0.19 3 6 0.05 -0.03 0.11 -0.00 -0.04 0.07 -0.18 -0.15 0.01 4 6 0.20 0.06 0.15 0.13 0.04 0.12 -0.02 -0.08 0.21 5 6 0.09 0.22 -0.18 0.08 0.13 -0.10 0.04 -0.12 0.15 6 6 -0.04 0.03 -0.12 -0.01 0.05 -0.06 0.14 0.20 0.03 7 6 -0.22 -0.07 -0.17 -0.14 -0.05 -0.14 -0.04 0.03 -0.17 8 6 -0.08 -0.21 0.16 -0.07 -0.12 0.08 -0.10 0.05 -0.12 9 1 0.00 -0.14 0.23 0.02 -0.08 0.13 0.14 0.08 -0.06 10 1 -0.16 0.07 -0.22 -0.10 -0.01 -0.17 -0.05 -0.27 -0.15 11 1 0.05 -0.09 0.20 0.06 -0.03 0.14 0.19 0.15 -0.03 12 1 -0.03 0.19 -0.22 -0.00 0.07 -0.16 -0.06 -0.36 -0.07 13 1 0.10 -0.05 0.23 0.09 -0.03 0.15 0.15 -0.03 0.08 14 8 0.01 0.01 -0.01 0.03 -0.01 0.04 0.10 0.04 0.11 15 6 0.01 0.04 -0.07 -0.02 -0.04 0.11 -0.04 0.05 0.02 16 6 0.09 -0.02 -0.14 -0.14 0.06 0.21 -0.00 0.00 -0.07 17 6 0.07 -0.16 0.06 -0.12 0.26 -0.10 0.05 -0.01 -0.02 18 6 -0.00 -0.04 0.07 0.02 0.05 -0.11 0.02 -0.07 -0.03 19 6 -0.10 0.02 0.16 0.15 -0.05 -0.24 -0.02 0.00 0.11 20 6 -0.07 0.15 -0.05 0.11 -0.23 0.09 -0.05 0.00 0.04 21 1 -0.02 0.12 -0.12 0.04 -0.20 0.17 -0.02 -0.02 -0.01 22 1 -0.05 -0.06 0.16 0.06 0.09 -0.25 -0.03 0.08 0.11 23 1 0.02 0.08 -0.12 0.00 -0.14 0.19 0.01 -0.03 -0.11 24 1 0.01 -0.14 0.12 -0.05 0.23 -0.19 0.03 0.03 0.05 25 1 0.05 0.05 -0.15 -0.05 -0.08 0.22 0.01 -0.05 -0.07 26 8 -0.01 -0.01 -0.01 0.01 -0.00 0.01 0.09 0.12 0.06 27 1 -0.01 0.02 -0.01 -0.00 -0.06 0.01 0.05 -0.20 0.05 28 1 0.04 -0.03 0.03 -0.05 0.06 -0.00 -0.19 0.17 -0.19 22 23 24 A A A Frequencies -- 699.2315 705.2065 712.4094 Red. masses -- 2.5700 2.2186 1.6092 Frc consts -- 0.7403 0.6501 0.4812 IR Inten -- 26.6562 73.9992 89.5374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 2 6 0.07 -0.05 -0.04 0.11 -0.10 -0.07 0.02 -0.02 -0.02 3 6 0.10 -0.04 -0.05 0.02 0.07 0.02 0.01 -0.01 -0.01 4 6 -0.07 0.10 0.02 -0.02 0.06 -0.05 -0.01 0.02 0.01 5 6 0.10 -0.09 -0.11 -0.03 0.07 -0.04 0.01 -0.01 -0.01 6 6 -0.10 0.04 0.05 -0.07 -0.03 0.01 -0.02 0.01 0.01 7 6 0.12 -0.11 -0.04 -0.00 0.02 0.08 0.01 -0.01 -0.00 8 6 -0.05 0.07 0.08 0.02 0.01 0.05 -0.01 0.01 0.01 9 1 -0.30 0.29 0.23 0.20 -0.28 -0.16 -0.01 0.01 0.01 10 1 0.04 0.04 0.01 0.31 -0.20 -0.15 0.04 -0.03 -0.02 11 1 -0.38 0.34 0.26 0.22 -0.33 -0.19 -0.02 0.01 0.01 12 1 0.03 0.05 -0.00 0.32 -0.19 -0.19 0.04 -0.03 -0.03 13 1 -0.32 0.33 0.20 0.20 -0.26 -0.21 -0.01 0.01 0.00 14 8 -0.02 -0.02 0.02 -0.03 -0.03 0.05 -0.00 -0.00 0.01 15 6 -0.01 0.04 0.02 -0.04 0.07 0.03 -0.07 -0.03 -0.03 16 6 -0.02 0.03 -0.04 -0.03 0.05 -0.07 0.05 0.04 0.01 17 6 0.02 0.04 -0.02 0.01 0.06 -0.05 -0.10 -0.06 -0.06 18 6 0.02 -0.05 -0.02 0.04 -0.07 -0.04 0.05 0.02 0.01 19 6 0.01 -0.00 0.05 -0.00 -0.02 0.08 -0.10 -0.07 -0.04 20 6 -0.03 -0.01 0.02 -0.04 -0.02 0.05 0.04 0.02 0.03 21 1 -0.05 -0.07 -0.04 -0.01 -0.07 -0.03 0.39 0.24 0.19 22 1 -0.04 0.03 0.03 -0.04 0.07 0.08 0.16 0.12 0.09 23 1 -0.05 -0.09 -0.06 0.01 -0.09 -0.05 0.47 0.29 0.21 24 1 -0.05 0.04 0.01 -0.05 0.11 0.05 0.16 0.12 0.08 25 1 -0.06 -0.04 -0.07 -0.01 -0.02 -0.08 0.39 0.25 0.17 26 8 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 0.00 0.00 27 1 -0.01 -0.02 -0.00 -0.01 -0.04 -0.00 0.00 0.00 -0.00 28 1 -0.07 0.01 -0.01 -0.12 0.04 -0.02 -0.02 0.01 -0.01 25 26 27 A A A Frequencies -- 773.9142 782.1675 832.7857 Red. masses -- 2.1676 2.5727 3.6211 Frc consts -- 0.7649 0.9273 1.4797 IR Inten -- 58.0136 25.1946 42.2091 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 -0.01 -0.01 0.16 0.25 -0.12 0.09 2 6 0.01 0.01 -0.03 -0.02 0.09 0.00 0.12 0.08 -0.02 3 6 -0.05 0.05 0.04 0.10 -0.13 -0.08 -0.01 0.02 0.01 4 6 0.03 -0.04 -0.01 -0.05 0.03 0.09 0.00 -0.04 0.05 5 6 -0.00 -0.01 0.01 -0.01 -0.03 0.04 -0.01 -0.07 0.07 6 6 0.04 -0.03 -0.02 -0.04 0.10 0.05 0.05 0.03 -0.00 7 6 -0.01 0.01 -0.01 -0.02 -0.00 -0.04 -0.06 -0.00 -0.08 8 6 0.02 -0.02 -0.03 -0.06 0.04 0.02 -0.04 0.00 -0.06 9 1 -0.01 0.02 0.00 0.01 0.01 -0.00 -0.02 0.01 -0.05 10 1 -0.16 0.14 0.10 0.24 -0.33 -0.23 -0.14 -0.06 -0.02 11 1 -0.11 0.13 0.08 0.27 -0.24 -0.20 0.01 0.06 0.02 12 1 -0.18 0.16 0.13 0.27 -0.42 -0.24 -0.13 -0.09 0.04 13 1 -0.04 0.04 0.04 0.08 -0.10 -0.01 0.02 -0.02 0.04 14 8 -0.01 0.02 -0.02 -0.01 0.06 -0.06 -0.06 0.06 -0.07 15 6 0.14 0.11 0.08 0.08 0.03 0.03 -0.09 -0.07 -0.05 16 6 -0.08 -0.01 -0.06 -0.02 -0.04 0.00 -0.01 0.07 -0.05 17 6 -0.00 0.04 -0.02 0.01 -0.02 0.03 -0.03 0.12 -0.06 18 6 -0.07 -0.08 -0.06 -0.06 0.00 0.00 0.09 -0.01 -0.00 19 6 0.00 0.00 0.05 0.04 0.01 -0.06 -0.04 -0.01 0.11 20 6 -0.08 -0.05 -0.01 -0.01 -0.00 -0.07 -0.01 -0.02 0.10 21 1 0.01 -0.01 0.01 -0.01 0.01 -0.06 0.06 0.01 0.11 22 1 0.36 0.29 0.22 0.21 0.02 0.01 -0.31 -0.01 0.00 23 1 0.34 0.18 0.15 0.09 0.08 0.10 -0.22 -0.21 -0.13 24 1 0.37 0.32 0.21 0.18 0.05 0.06 -0.30 0.05 -0.05 25 1 0.04 0.04 -0.01 -0.00 0.01 0.02 0.09 0.11 -0.01 26 8 -0.01 -0.05 -0.02 -0.02 -0.06 -0.03 -0.06 -0.06 -0.01 27 1 -0.01 0.03 -0.01 0.00 0.10 -0.02 0.05 0.45 -0.05 28 1 0.02 -0.06 0.01 0.04 -0.01 0.17 0.33 -0.23 0.08 28 29 30 A A A Frequencies -- 856.2960 859.2665 869.2027 Red. masses -- 1.2535 1.2525 3.8654 Frc consts -- 0.5415 0.5449 1.7206 IR Inten -- 1.3680 1.1149 13.9286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.08 0.04 0.29 2 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.17 -0.11 -0.21 3 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.08 0.09 0.06 4 6 -0.04 0.05 0.03 -0.03 0.03 0.02 -0.00 -0.01 0.02 5 6 -0.03 0.04 0.02 -0.02 0.02 0.02 0.01 -0.04 0.01 6 6 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.05 -0.03 -0.03 7 6 0.04 -0.04 -0.02 0.02 -0.03 -0.02 -0.00 -0.00 -0.01 8 6 0.04 -0.04 -0.03 0.03 -0.03 -0.02 -0.01 0.01 0.00 9 1 -0.23 0.26 0.19 -0.15 0.17 0.12 0.13 -0.15 -0.11 10 1 -0.27 0.29 0.20 -0.18 0.19 0.14 -0.12 0.10 0.07 11 1 -0.03 0.03 0.03 -0.02 0.03 0.02 -0.22 0.26 0.15 12 1 0.23 -0.23 -0.16 0.15 -0.16 -0.11 -0.22 0.16 0.14 13 1 0.27 -0.29 -0.20 0.17 -0.19 -0.13 0.07 -0.13 -0.03 14 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.05 0.02 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.01 0.01 16 6 -0.03 -0.02 -0.02 0.05 0.03 0.02 0.00 -0.02 -0.00 17 6 -0.03 -0.02 -0.01 0.05 0.03 0.02 0.01 -0.05 0.04 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.05 19 6 0.03 0.02 0.02 -0.04 -0.03 -0.03 0.07 -0.00 -0.12 20 6 0.03 0.02 0.02 -0.05 -0.03 -0.03 0.03 0.05 -0.12 21 1 -0.22 -0.14 -0.11 0.33 0.21 0.16 0.08 0.06 -0.13 22 1 -0.22 -0.13 -0.10 0.32 0.20 0.15 0.05 -0.22 -0.16 23 1 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.15 -0.10 0.03 24 1 0.20 0.13 0.10 -0.32 -0.20 -0.15 0.01 -0.09 -0.01 25 1 0.23 0.14 0.11 -0.32 -0.21 -0.15 0.11 0.07 0.05 26 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.03 27 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.03 0.12 -0.02 28 1 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.30 0.23 0.28 31 32 33 A A A Frequencies -- 940.6974 954.9473 975.0575 Red. masses -- 1.4722 1.5292 4.8991 Frc consts -- 0.7676 0.8216 2.7443 IR Inten -- 1.8039 6.8060 131.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.03 0.05 -0.04 0.23 -0.11 2 6 -0.05 -0.01 -0.01 0.01 -0.04 -0.06 0.29 0.09 0.18 3 6 -0.01 -0.01 -0.00 -0.06 0.04 0.03 0.10 0.12 0.06 4 6 0.01 -0.00 -0.01 0.07 -0.07 -0.05 0.03 -0.04 -0.00 5 6 0.00 0.01 -0.01 -0.02 0.03 0.01 -0.02 -0.07 0.09 6 6 -0.01 0.01 0.00 -0.06 0.06 0.04 -0.02 0.00 0.05 7 6 0.02 0.01 0.02 0.02 -0.01 0.00 -0.13 -0.03 -0.15 8 6 0.01 -0.01 0.01 0.06 -0.06 -0.03 -0.01 0.04 -0.13 9 1 -0.03 0.04 0.05 -0.27 0.33 0.25 -0.15 0.17 -0.05 10 1 0.04 0.01 -0.00 -0.02 0.05 0.03 -0.26 -0.13 -0.05 11 1 0.04 -0.05 -0.05 0.32 -0.35 -0.26 0.16 -0.20 0.04 12 1 0.02 0.01 -0.01 0.12 -0.11 -0.08 -0.01 -0.10 0.08 13 1 -0.04 0.06 0.02 -0.36 0.40 0.26 -0.15 0.09 0.14 14 8 0.01 0.00 0.00 -0.01 0.01 0.01 -0.04 -0.09 0.02 15 6 0.06 0.04 0.03 -0.02 -0.01 -0.00 -0.00 0.05 0.02 16 6 -0.09 -0.05 -0.04 0.01 0.01 -0.00 -0.03 -0.02 0.04 17 6 0.01 0.00 0.01 -0.01 0.00 -0.00 0.03 -0.06 0.02 18 6 0.08 0.05 0.03 -0.01 -0.01 0.00 0.03 -0.01 -0.01 19 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.03 20 6 -0.08 -0.05 -0.04 0.01 0.01 -0.01 -0.02 0.01 -0.03 21 1 0.40 0.27 0.21 -0.04 -0.02 -0.03 0.09 0.06 -0.02 22 1 -0.01 -0.00 -0.01 -0.01 -0.03 -0.02 0.05 0.02 -0.02 23 1 -0.43 -0.28 -0.21 0.04 0.01 0.04 -0.06 -0.04 -0.11 24 1 -0.06 -0.04 -0.03 0.01 0.02 0.02 0.07 -0.07 -0.00 25 1 0.46 0.30 0.22 -0.06 -0.03 -0.03 0.07 0.05 0.09 26 8 0.00 -0.00 0.00 0.01 0.02 0.00 -0.08 -0.13 -0.02 27 1 -0.01 -0.05 0.00 0.02 0.06 0.00 -0.11 -0.25 -0.02 28 1 0.00 -0.00 -0.01 -0.02 0.01 0.05 -0.41 0.18 -0.23 34 35 36 A A A Frequencies -- 990.0356 995.8518 1010.6238 Red. masses -- 1.3810 1.3872 1.3147 Frc consts -- 0.7975 0.8106 0.7911 IR Inten -- 0.0567 2.2947 0.5119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 2 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.05 0.05 0.03 0.00 -0.00 0.00 5 6 -0.01 0.01 0.01 0.06 -0.06 -0.04 -0.00 0.00 -0.00 6 6 0.01 -0.00 -0.00 -0.02 0.02 0.02 -0.00 -0.00 0.00 7 6 0.00 -0.01 -0.00 -0.05 0.05 0.03 0.00 -0.00 -0.00 8 6 -0.01 0.01 0.01 0.06 -0.07 -0.04 -0.00 0.00 -0.00 9 1 0.04 -0.05 -0.04 -0.29 0.36 0.27 0.01 -0.01 -0.01 10 1 -0.03 0.03 0.02 0.26 -0.28 -0.19 -0.01 0.02 0.01 11 1 -0.02 0.03 0.02 0.10 -0.11 -0.07 0.00 -0.01 -0.01 12 1 0.04 -0.05 -0.03 -0.32 0.36 0.25 0.00 -0.00 -0.00 13 1 -0.02 0.01 0.01 0.24 -0.26 -0.19 -0.00 0.01 0.01 14 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 6 0.07 0.04 0.03 0.01 0.01 0.00 -0.02 -0.01 -0.00 17 6 -0.08 -0.05 -0.04 -0.01 -0.00 -0.00 0.06 0.03 0.03 18 6 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.07 -0.06 -0.04 19 6 0.07 0.04 0.03 0.01 0.01 0.00 0.07 0.05 0.03 20 6 -0.07 -0.05 -0.03 -0.01 -0.01 -0.00 -0.04 -0.02 -0.02 21 1 0.37 0.24 0.19 0.05 0.03 0.02 0.23 0.16 0.12 22 1 -0.35 -0.23 -0.17 -0.05 -0.04 -0.02 -0.43 -0.27 -0.21 23 1 -0.08 -0.05 -0.03 0.01 0.01 0.01 0.46 0.28 0.21 24 1 0.42 0.27 0.20 0.04 0.03 0.02 -0.35 -0.23 -0.16 25 1 -0.36 -0.24 -0.17 -0.05 -0.04 -0.03 0.15 0.11 0.08 26 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 27 1 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 28 1 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 1017.2973 1017.8445 1019.7151 Red. masses -- 1.4167 5.0339 5.8076 Frc consts -- 0.8638 3.0727 3.5580 IR Inten -- 1.5738 6.4939 4.9816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 -0.07 -0.00 2 6 0.01 -0.00 -0.00 0.03 0.02 0.02 -0.04 -0.01 -0.01 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 4 6 -0.00 -0.02 -0.04 -0.20 -0.00 -0.25 0.08 0.01 0.13 5 6 -0.04 0.04 0.04 0.02 -0.04 0.02 0.02 0.00 -0.04 6 6 0.08 -0.05 -0.04 0.20 0.25 0.03 -0.12 -0.08 0.01 7 6 -0.06 0.06 0.03 0.00 -0.04 -0.05 0.04 -0.01 0.02 8 6 0.03 -0.05 0.01 -0.05 -0.19 0.26 0.01 0.10 -0.10 9 1 -0.16 0.20 0.19 0.11 -0.32 0.18 0.03 0.02 -0.17 10 1 0.33 -0.35 -0.25 -0.20 0.17 0.11 -0.05 0.09 0.09 11 1 -0.33 0.40 0.27 0.42 0.04 -0.12 -0.02 -0.19 -0.09 12 1 0.27 -0.28 -0.18 -0.13 0.11 0.11 -0.09 0.10 0.03 13 1 -0.13 0.14 0.04 -0.12 0.02 -0.33 0.13 -0.11 0.10 14 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 16 6 -0.02 -0.00 0.04 -0.05 -0.01 0.12 -0.12 -0.02 0.31 17 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.02 18 6 0.03 -0.03 -0.02 0.08 -0.09 -0.05 0.23 -0.25 -0.13 19 6 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.02 20 6 -0.01 0.03 -0.02 -0.03 0.10 -0.06 -0.09 0.28 -0.18 21 1 -0.01 0.03 -0.02 -0.04 0.10 -0.07 -0.12 0.28 -0.18 22 1 -0.01 0.00 -0.00 -0.01 0.03 0.00 -0.01 0.06 0.02 23 1 0.04 -0.03 -0.01 0.08 -0.09 -0.06 0.20 -0.29 -0.14 24 1 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.07 0.05 25 1 -0.01 0.01 0.04 -0.06 0.00 0.12 -0.17 -0.07 0.30 26 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 27 1 0.00 0.01 0.00 -0.00 0.01 -0.00 0.02 0.05 0.01 28 1 -0.01 0.00 -0.00 -0.03 -0.01 -0.03 0.07 -0.02 0.02 40 41 42 A A A Frequencies -- 1045.6867 1047.5593 1078.5708 Red. masses -- 2.3773 2.1505 3.5070 Frc consts -- 1.5316 1.3905 2.4037 IR Inten -- 12.3045 3.6810 109.4242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.01 -0.01 0.02 -0.00 0.17 0.27 0.01 2 6 -0.00 -0.00 -0.00 0.03 0.01 0.02 -0.07 -0.05 -0.06 3 6 0.02 0.01 -0.00 0.00 0.00 0.01 -0.11 -0.07 -0.02 4 6 0.01 0.03 -0.04 -0.01 -0.05 0.05 0.04 0.02 0.00 5 6 0.02 -0.05 0.10 -0.03 0.06 -0.13 0.01 0.01 -0.00 6 6 -0.06 -0.05 0.00 0.09 0.08 0.00 -0.04 -0.01 -0.03 7 6 -0.04 0.03 -0.11 0.04 -0.04 0.13 0.06 0.02 0.05 8 6 0.03 0.01 0.04 -0.04 -0.01 -0.06 -0.00 -0.03 0.03 9 1 0.23 0.07 0.13 -0.32 -0.09 -0.18 0.04 -0.02 0.06 10 1 0.05 0.21 -0.19 -0.09 -0.31 0.25 0.15 0.17 -0.02 11 1 -0.06 -0.07 0.01 0.09 0.09 0.02 -0.08 0.04 -0.18 12 1 0.20 0.04 0.21 -0.26 -0.07 -0.29 0.02 0.02 0.01 13 1 0.10 0.17 -0.11 -0.18 -0.24 0.17 0.18 0.27 -0.11 14 8 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.02 0.02 0.01 15 6 0.03 -0.02 -0.00 0.01 -0.01 -0.00 -0.06 0.05 -0.03 16 6 0.01 -0.06 0.05 0.01 -0.04 0.03 -0.03 0.01 0.09 17 6 -0.01 0.11 -0.13 -0.00 0.07 -0.09 0.04 -0.06 0.00 18 6 -0.06 0.06 0.04 -0.04 0.05 0.02 -0.01 0.05 -0.04 19 6 -0.02 -0.07 0.15 -0.02 -0.05 0.10 -0.02 -0.01 0.05 20 6 0.02 0.02 -0.08 0.02 0.01 -0.05 0.04 -0.04 -0.01 21 1 0.20 -0.05 -0.27 0.15 -0.05 -0.20 0.17 -0.18 -0.27 22 1 0.11 -0.35 0.18 0.08 -0.24 0.12 -0.02 0.01 0.06 23 1 -0.06 0.07 0.06 -0.04 0.06 0.02 0.00 0.20 -0.29 24 1 0.15 0.01 -0.36 0.12 -0.01 -0.26 0.21 -0.15 -0.20 25 1 0.18 -0.29 0.08 0.12 -0.19 0.06 -0.17 0.04 0.05 26 8 0.01 0.03 -0.00 -0.01 -0.01 -0.00 -0.08 -0.18 0.02 27 1 -0.00 -0.05 0.01 -0.01 -0.01 -0.00 -0.02 0.11 -0.02 28 1 -0.04 0.01 0.02 -0.09 0.03 -0.02 0.35 0.17 0.05 43 44 45 A A A Frequencies -- 1104.0205 1107.9156 1179.3180 Red. masses -- 1.6797 1.7886 1.1426 Frc consts -- 1.2063 1.2935 0.9362 IR Inten -- 7.6253 34.7120 0.0786 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.03 0.06 0.07 -0.01 0.01 -0.01 -0.01 2 6 -0.01 0.00 0.01 -0.03 -0.01 -0.02 -0.00 0.00 0.00 3 6 -0.02 0.00 -0.02 -0.05 -0.08 0.03 0.00 -0.00 -0.00 4 6 0.05 0.03 0.02 -0.08 -0.05 -0.04 -0.00 -0.00 0.00 5 6 -0.01 -0.03 0.02 0.03 0.08 -0.07 0.00 0.00 0.00 6 6 -0.01 0.01 -0.04 0.01 -0.04 0.07 -0.00 0.00 -0.00 7 6 0.03 0.01 0.03 -0.02 -0.01 -0.02 -0.00 -0.00 0.00 8 6 -0.03 -0.04 0.02 0.06 0.08 -0.02 -0.00 -0.00 -0.00 9 1 -0.20 -0.12 -0.07 0.48 0.24 0.19 -0.00 -0.00 -0.00 10 1 0.10 0.11 -0.03 -0.13 -0.14 0.06 -0.00 -0.00 0.00 11 1 -0.08 0.10 -0.25 0.13 -0.18 0.44 -0.01 0.01 -0.02 12 1 -0.09 -0.07 -0.02 0.21 0.17 0.03 0.02 0.01 0.01 13 1 0.16 0.20 -0.07 -0.20 -0.20 0.05 -0.00 -0.01 0.00 14 8 0.01 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.00 0.00 15 6 -0.00 -0.03 0.03 -0.01 -0.01 0.01 -0.02 0.01 0.01 16 6 0.06 -0.05 -0.06 0.03 -0.02 -0.03 -0.01 0.01 -0.01 17 6 -0.03 0.07 -0.03 -0.01 0.03 -0.01 0.03 -0.02 -0.04 18 6 -0.01 -0.04 0.06 -0.00 -0.02 0.03 -0.01 -0.04 0.06 19 6 0.03 -0.01 -0.05 0.02 -0.01 -0.02 -0.02 0.04 -0.01 20 6 -0.05 0.08 0.01 -0.02 0.04 0.00 0.01 -0.00 -0.01 21 1 -0.27 0.19 0.25 -0.13 0.09 0.11 0.12 -0.06 -0.16 22 1 0.15 -0.19 -0.04 0.08 -0.11 -0.01 -0.23 0.40 -0.05 23 1 -0.03 -0.25 0.40 -0.02 -0.12 0.19 -0.05 -0.35 0.57 24 1 -0.14 0.13 0.11 -0.05 0.05 0.04 0.29 -0.17 -0.37 25 1 0.23 -0.34 -0.04 0.10 -0.16 -0.02 -0.07 0.12 -0.02 26 8 -0.02 -0.04 0.01 -0.02 -0.05 0.01 0.00 -0.00 0.00 27 1 -0.02 -0.02 -0.00 0.01 0.10 -0.01 0.01 0.03 -0.00 28 1 0.01 0.13 -0.02 -0.01 0.07 -0.02 -0.02 -0.00 -0.02 46 47 48 A A A Frequencies -- 1181.5970 1196.1531 1198.7986 Red. masses -- 1.1278 2.3157 1.1482 Frc consts -- 0.9277 1.9521 0.9722 IR Inten -- 3.9803 17.8148 5.8423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.06 -0.08 -0.06 -0.00 0.02 0.01 2 6 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.00 3 6 0.01 0.01 0.00 0.04 0.03 0.00 0.01 0.01 0.00 4 6 -0.00 -0.00 -0.00 -0.02 -0.02 0.01 -0.02 -0.02 0.01 5 6 -0.03 -0.02 -0.02 0.02 0.00 0.02 0.02 0.01 0.01 6 6 0.02 -0.02 0.06 0.00 0.01 -0.01 0.00 0.00 -0.00 7 6 0.03 0.05 -0.03 -0.01 0.01 -0.02 0.01 0.02 -0.01 8 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 9 1 -0.22 -0.10 -0.12 -0.21 -0.09 -0.12 -0.18 -0.08 -0.10 10 1 0.27 0.42 -0.23 0.05 0.08 -0.07 0.09 0.13 -0.08 11 1 0.20 -0.24 0.60 -0.02 0.03 -0.07 -0.01 0.02 -0.04 12 1 -0.31 -0.16 -0.18 0.24 0.12 0.15 0.22 0.11 0.13 13 1 0.03 0.05 -0.03 -0.17 -0.26 0.13 -0.13 -0.19 0.10 14 8 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 15 6 -0.01 0.01 0.00 -0.17 0.20 0.10 0.02 -0.03 -0.01 16 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.02 0.04 -0.01 17 6 0.00 -0.00 -0.00 0.03 -0.07 0.03 0.02 -0.01 -0.04 18 6 -0.00 -0.00 0.00 -0.02 0.02 0.01 0.00 -0.01 -0.00 19 6 0.00 -0.00 -0.00 0.05 -0.02 -0.08 0.02 -0.04 0.01 20 6 -0.00 0.00 0.00 -0.02 0.03 0.02 -0.02 0.01 0.03 21 1 0.00 -0.00 -0.01 0.12 -0.05 -0.18 -0.27 0.15 0.34 22 1 0.00 0.00 -0.00 0.18 -0.24 -0.06 0.19 -0.33 0.05 23 1 -0.00 -0.01 0.02 -0.01 0.03 -0.02 0.00 -0.01 0.00 24 1 0.01 -0.01 -0.02 0.09 -0.11 -0.05 0.23 -0.13 -0.31 25 1 0.00 -0.01 0.00 0.22 -0.40 0.07 -0.25 0.41 -0.05 26 8 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 27 1 -0.00 -0.01 0.00 0.06 0.24 -0.01 0.01 0.04 -0.00 28 1 0.05 -0.01 0.01 0.13 -0.33 -0.12 -0.06 0.03 -0.00 49 50 51 A A A Frequencies -- 1202.3884 1212.1783 1256.6081 Red. masses -- 1.2655 1.3816 2.8155 Frc consts -- 1.0779 1.1961 2.6194 IR Inten -- 8.8368 114.2303 167.4715 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.02 0.06 0.02 -0.06 -0.02 0.02 2 6 -0.01 0.01 0.01 -0.03 -0.06 -0.05 0.23 0.09 0.06 3 6 -0.02 -0.02 0.00 0.07 0.08 0.01 -0.18 -0.17 0.01 4 6 -0.03 -0.04 0.01 -0.02 -0.02 0.00 -0.02 -0.03 0.01 5 6 0.04 0.03 0.02 0.00 -0.01 0.02 0.04 0.06 -0.04 6 6 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 7 6 0.02 0.03 -0.01 -0.03 -0.01 -0.02 0.06 0.02 0.04 8 6 -0.03 -0.02 -0.02 0.01 0.01 -0.00 -0.05 -0.02 -0.03 9 1 -0.29 -0.14 -0.16 -0.11 -0.03 -0.06 0.03 0.00 0.02 10 1 0.18 0.26 -0.14 -0.06 -0.06 -0.00 0.20 0.24 -0.06 11 1 -0.02 0.02 -0.06 0.01 0.01 0.01 -0.02 0.01 -0.05 12 1 0.38 0.20 0.22 0.08 0.03 0.07 0.22 0.16 0.07 13 1 -0.20 -0.27 0.15 -0.15 -0.21 0.11 0.12 0.20 -0.10 14 8 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.03 0.03 -0.04 15 6 0.04 -0.06 -0.02 0.02 -0.00 -0.05 -0.01 0.06 -0.04 16 6 0.02 -0.02 -0.01 0.01 -0.03 0.01 0.00 -0.02 0.02 17 6 -0.02 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.02 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 19 6 -0.03 0.03 0.02 -0.00 -0.00 0.01 0.02 -0.02 -0.01 20 6 0.03 -0.02 -0.03 -0.01 -0.00 0.02 -0.02 0.00 0.03 21 1 0.13 -0.08 -0.16 -0.05 0.01 0.06 -0.04 0.02 0.08 22 1 -0.17 0.26 -0.01 -0.08 0.12 -0.00 -0.01 0.02 -0.01 23 1 0.00 0.01 -0.02 -0.00 -0.05 0.08 -0.00 -0.03 0.04 24 1 -0.19 0.13 0.23 -0.02 0.01 0.01 0.08 -0.06 -0.09 25 1 0.07 -0.10 -0.00 0.06 -0.11 0.03 0.06 -0.11 0.03 26 8 -0.00 -0.01 0.00 -0.02 0.01 -0.01 -0.01 0.05 -0.03 27 1 0.02 0.11 -0.01 -0.13 -0.51 0.04 -0.13 -0.50 0.03 28 1 -0.24 0.12 -0.03 0.68 -0.12 0.20 0.29 -0.44 -0.00 52 53 54 A A A Frequencies -- 1282.6888 1326.9972 1339.3854 Red. masses -- 1.6401 4.8904 3.0444 Frc consts -- 1.5899 5.0738 3.2178 IR Inten -- 48.0363 9.5543 6.6998 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 -0.02 -0.02 -0.01 0.00 0.07 -0.07 0.00 2 6 0.01 0.02 0.02 -0.03 -0.03 -0.03 -0.02 0.01 0.01 3 6 -0.01 -0.02 0.00 0.11 -0.14 0.32 0.00 0.00 -0.01 4 6 -0.01 -0.01 0.00 0.08 0.14 -0.10 0.00 0.00 -0.00 5 6 0.00 0.01 -0.01 -0.18 -0.08 -0.13 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.06 -0.06 0.17 0.00 -0.00 0.01 7 6 0.00 0.00 0.00 0.10 0.17 -0.11 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.14 -0.06 -0.11 -0.00 -0.00 -0.00 9 1 -0.02 -0.01 -0.02 -0.20 -0.08 -0.13 0.02 0.01 0.01 10 1 0.01 0.01 -0.00 -0.25 -0.37 0.18 0.00 0.00 -0.00 11 1 0.01 -0.00 0.01 -0.05 0.07 -0.17 -0.00 0.00 -0.01 12 1 0.06 0.04 0.03 0.37 0.21 0.20 -0.00 -0.00 -0.00 13 1 -0.00 0.01 -0.01 0.12 0.20 -0.14 -0.02 -0.03 0.02 14 8 -0.00 0.01 -0.02 0.01 0.04 -0.01 0.00 -0.00 -0.00 15 6 -0.05 -0.04 0.13 0.00 -0.00 -0.00 -0.01 0.09 -0.10 16 6 -0.02 0.06 -0.03 0.00 -0.00 -0.00 0.10 -0.15 0.00 17 6 0.04 -0.02 -0.04 -0.00 0.00 0.00 -0.09 0.05 0.13 18 6 -0.01 -0.02 0.04 0.00 0.00 -0.00 0.01 0.10 -0.16 19 6 -0.01 0.04 -0.03 -0.00 -0.00 0.00 0.09 -0.14 0.00 20 6 0.02 0.00 -0.04 0.00 0.00 -0.00 -0.11 0.08 0.13 21 1 0.11 -0.06 -0.18 0.00 -0.00 -0.01 0.21 -0.11 -0.29 22 1 0.12 -0.18 -0.01 -0.00 0.00 0.00 -0.04 0.07 -0.02 23 1 0.00 0.05 -0.07 0.00 -0.00 0.00 -0.02 -0.15 0.23 24 1 -0.06 0.03 0.09 -0.00 0.00 0.00 0.07 -0.05 -0.09 25 1 -0.07 0.13 -0.04 -0.01 0.01 -0.00 -0.18 0.30 -0.05 26 8 -0.04 0.03 0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 27 1 -0.16 -0.60 0.04 0.02 0.09 -0.00 -0.05 -0.21 0.01 28 1 0.08 0.61 0.20 0.09 0.03 0.05 -0.26 0.57 0.11 55 56 57 A A A Frequencies -- 1355.7977 1372.1604 1411.4112 Red. masses -- 1.4978 1.2983 1.4159 Frc consts -- 1.6222 1.4403 1.6618 IR Inten -- 4.8721 5.9592 35.6643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.04 0.05 -0.02 -0.13 -0.04 -0.09 2 6 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.07 0.01 0.01 3 6 0.02 -0.03 0.06 -0.00 0.00 -0.00 -0.01 0.00 -0.01 4 6 -0.07 -0.08 0.02 0.00 0.00 0.00 -0.00 -0.01 0.00 5 6 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 -0.03 0.03 -0.09 -0.00 -0.00 -0.00 0.01 -0.00 0.01 7 6 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 8 6 0.10 0.07 0.03 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 9 1 -0.44 -0.19 -0.28 0.00 0.00 0.00 0.09 0.05 0.05 10 1 -0.16 -0.23 0.11 0.01 0.01 -0.00 0.07 0.10 -0.05 11 1 0.08 -0.11 0.27 -0.00 0.00 -0.01 -0.01 0.03 -0.06 12 1 0.19 0.11 0.09 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 13 1 0.30 0.46 -0.28 0.01 -0.01 -0.00 -0.05 -0.05 0.04 14 8 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 -0.06 0.08 0.02 0.01 0.00 16 6 0.00 -0.01 -0.00 0.03 -0.05 -0.01 -0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 0.02 -0.00 -0.04 0.00 -0.00 0.00 18 6 0.00 0.00 -0.01 0.00 0.02 -0.04 -0.00 0.00 0.00 19 6 0.00 -0.01 0.00 -0.02 0.04 -0.01 0.00 -0.00 -0.00 20 6 -0.00 0.00 0.00 -0.03 0.03 0.03 -0.00 0.00 0.00 21 1 0.01 -0.00 -0.00 0.27 -0.14 -0.35 0.01 0.01 0.01 22 1 -0.00 0.01 -0.00 0.18 -0.30 0.02 -0.00 0.00 -0.00 23 1 0.00 -0.00 0.01 -0.02 -0.15 0.24 0.00 0.00 0.00 24 1 0.00 -0.00 -0.01 -0.21 0.13 0.26 0.00 -0.00 -0.00 25 1 -0.01 0.01 -0.00 -0.25 0.42 -0.06 0.03 -0.01 0.01 26 8 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.04 0.04 27 1 0.03 0.13 -0.01 0.03 0.10 -0.01 0.13 0.50 -0.03 28 1 0.07 0.08 0.05 0.20 -0.36 -0.07 0.54 0.52 0.31 58 59 60 A A A Frequencies -- 1479.7538 1486.8910 1525.3340 Red. masses -- 2.1505 2.1301 2.1002 Frc consts -- 2.7744 2.7746 2.8790 IR Inten -- 22.9904 11.5152 1.5644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 0.02 -0.03 0.03 -0.01 -0.00 -0.01 2 6 0.02 0.03 0.01 -0.00 -0.00 -0.00 0.03 0.03 0.00 3 6 -0.06 0.05 -0.14 0.01 -0.01 0.02 -0.10 -0.09 -0.01 4 6 0.08 0.03 0.06 -0.01 -0.00 -0.01 0.03 0.08 -0.08 5 6 -0.11 -0.10 -0.01 0.01 0.01 0.00 0.10 0.03 0.08 6 6 -0.03 0.04 -0.10 0.00 -0.01 0.01 -0.06 -0.07 0.02 7 6 0.10 0.10 0.00 -0.01 -0.01 -0.00 0.04 0.11 -0.10 8 6 -0.04 -0.07 0.05 0.01 0.01 -0.01 0.09 0.02 0.09 9 1 0.09 -0.02 0.14 -0.02 -0.00 -0.02 -0.36 -0.22 -0.17 10 1 -0.17 -0.32 0.24 0.02 0.03 -0.03 -0.27 -0.36 0.15 11 1 0.18 -0.22 0.57 -0.02 0.03 -0.07 -0.10 -0.06 -0.04 12 1 0.35 0.14 0.28 -0.05 -0.02 -0.04 -0.37 -0.21 -0.19 13 1 -0.01 -0.11 0.15 -0.00 0.02 -0.02 -0.28 -0.36 0.16 14 8 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.01 -0.02 0.01 0.08 -0.13 0.01 -0.00 -0.00 16 6 -0.01 0.00 0.01 -0.06 0.03 0.08 -0.00 0.01 -0.00 17 6 0.01 -0.01 -0.01 0.08 -0.10 -0.05 -0.00 0.00 0.01 18 6 0.00 0.01 -0.01 0.01 0.07 -0.11 0.00 -0.01 0.00 19 6 -0.01 0.01 0.01 -0.08 0.08 0.06 -0.00 0.01 -0.00 20 6 0.01 -0.01 0.00 0.05 -0.09 0.01 -0.00 0.00 0.01 21 1 -0.01 -0.00 0.02 -0.09 -0.02 0.20 0.02 -0.01 -0.02 22 1 0.03 -0.05 0.01 0.16 -0.33 0.12 0.02 -0.02 -0.00 23 1 -0.01 -0.04 0.07 -0.05 -0.33 0.53 0.01 -0.00 -0.01 24 1 -0.03 0.01 0.05 -0.21 0.06 0.35 0.02 -0.01 -0.02 25 1 0.01 -0.03 0.02 0.06 -0.18 0.11 0.02 -0.02 0.00 26 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 0.01 0.02 -0.00 -0.01 -0.03 0.00 0.00 0.02 -0.00 28 1 0.01 0.05 0.01 -0.15 0.20 0.05 0.07 0.05 0.03 61 62 63 A A A Frequencies -- 1527.2611 1613.0058 1619.8858 Red. masses -- 2.1191 5.0932 5.3069 Frc consts -- 2.9123 7.8075 8.2047 IR Inten -- 11.2737 18.6668 1.7480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.03 0.02 2 6 -0.01 -0.00 0.00 0.01 0.06 -0.02 -0.00 0.01 -0.01 3 6 0.01 0.01 0.00 -0.08 0.09 -0.23 0.00 -0.01 0.02 4 6 -0.00 -0.01 0.00 -0.02 -0.13 0.16 0.01 0.01 -0.01 5 6 -0.01 -0.00 -0.01 -0.12 0.02 -0.19 -0.00 -0.01 0.01 6 6 0.00 0.00 0.00 0.12 -0.11 0.32 -0.00 0.01 -0.02 7 6 -0.00 -0.01 0.01 -0.04 0.07 -0.16 -0.01 -0.01 0.01 8 6 -0.00 -0.00 -0.01 0.14 0.02 0.15 -0.00 0.01 -0.01 9 1 0.02 0.01 0.01 -0.23 -0.17 -0.07 0.01 0.01 -0.01 10 1 0.02 0.02 -0.01 -0.15 -0.07 -0.10 0.02 0.02 -0.01 11 1 0.00 0.01 -0.00 -0.13 0.21 -0.48 0.01 -0.01 0.03 12 1 0.02 0.01 0.01 0.20 0.20 -0.01 -0.00 -0.01 0.01 13 1 0.02 0.02 -0.01 0.25 0.26 -0.05 -0.02 -0.02 0.01 14 8 0.00 0.00 -0.00 -0.00 -0.05 0.03 0.00 -0.00 0.00 15 6 0.08 -0.09 -0.05 0.00 0.01 -0.01 0.02 0.16 -0.25 16 6 -0.04 0.10 -0.05 0.00 -0.01 0.01 0.05 -0.17 0.12 17 6 -0.07 0.02 0.12 0.00 0.00 -0.01 0.06 0.06 -0.20 18 6 0.06 -0.07 -0.04 -0.00 -0.01 0.02 -0.03 -0.18 0.30 19 6 -0.06 0.13 -0.05 -0.00 0.01 -0.01 -0.03 0.15 -0.14 20 6 -0.05 -0.00 0.11 -0.00 -0.00 0.01 -0.07 -0.03 0.19 21 1 0.28 -0.20 -0.30 0.01 -0.01 -0.01 0.18 -0.18 -0.13 22 1 0.26 -0.41 0.00 0.01 -0.01 -0.01 0.15 -0.13 -0.13 23 1 0.07 -0.08 -0.05 0.00 0.02 -0.03 0.03 0.26 -0.42 24 1 0.28 -0.19 -0.33 -0.01 0.01 0.00 -0.15 0.20 0.06 25 1 0.25 -0.38 -0.01 -0.02 0.02 0.00 -0.20 0.25 0.08 26 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 28 1 -0.05 0.02 0.00 -0.01 -0.01 -0.01 -0.12 0.17 0.04 64 65 66 A A A Frequencies -- 1631.5263 1634.9257 1719.0812 Red. masses -- 5.3297 5.3421 11.8014 Frc consts -- 8.3588 8.4132 20.5482 IR Inten -- 60.2430 2.6872 428.7953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.01 0.04 2 6 -0.01 -0.06 0.04 -0.01 -0.02 0.01 -0.06 0.60 -0.48 3 6 0.12 0.14 -0.03 -0.01 -0.01 -0.00 0.06 -0.03 0.10 4 6 -0.18 -0.22 0.08 0.02 0.02 -0.01 -0.05 -0.04 -0.02 5 6 0.21 0.15 0.05 -0.02 -0.02 -0.01 0.06 0.03 0.04 6 6 -0.10 -0.10 0.02 0.01 0.01 0.00 -0.03 -0.00 -0.04 7 6 0.19 0.22 -0.07 -0.02 -0.02 0.01 0.03 0.02 0.02 8 6 -0.22 -0.17 -0.05 0.02 0.02 0.01 -0.07 -0.02 -0.07 9 1 0.26 0.07 0.25 -0.03 -0.01 -0.03 0.11 0.07 0.01 10 1 -0.14 -0.29 0.22 0.01 0.03 -0.02 0.04 0.03 0.02 11 1 -0.13 -0.10 -0.03 0.01 0.01 -0.00 -0.01 -0.03 0.03 12 1 -0.24 -0.07 -0.22 0.03 0.01 0.02 -0.06 -0.03 -0.04 13 1 0.18 0.31 -0.22 -0.02 -0.03 0.02 0.01 0.05 -0.07 14 8 -0.00 0.03 -0.02 0.00 0.01 -0.01 0.04 -0.40 0.30 15 6 0.01 -0.01 -0.02 0.12 -0.14 -0.07 0.02 -0.03 -0.00 16 6 -0.01 0.02 0.01 -0.17 0.24 0.04 -0.02 0.02 0.00 17 6 0.02 -0.01 -0.02 0.17 -0.15 -0.16 0.01 -0.01 -0.01 18 6 -0.01 0.00 0.02 -0.09 0.09 0.06 -0.00 0.01 -0.00 19 6 0.02 -0.02 -0.01 0.16 -0.22 -0.05 0.01 -0.02 0.00 20 6 -0.02 0.01 0.02 -0.19 0.16 0.18 -0.01 0.01 0.01 21 1 0.03 -0.01 -0.04 0.22 -0.07 -0.36 -0.01 0.00 -0.01 22 1 -0.01 0.02 -0.02 -0.14 0.30 -0.11 -0.01 0.02 -0.00 23 1 -0.01 0.02 -0.01 -0.09 0.11 0.05 -0.01 0.00 0.01 24 1 -0.02 0.01 0.03 -0.17 0.05 0.29 -0.01 -0.00 0.02 25 1 0.01 -0.02 0.01 0.17 -0.34 0.10 0.02 -0.04 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 27 1 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.04 -0.12 0.01 28 1 -0.05 0.00 -0.02 -0.04 -0.00 -0.01 0.22 -0.05 0.08 67 68 69 A A A Frequencies -- 3036.8972 3161.3751 3167.1117 Red. masses -- 1.0828 1.0870 1.0872 Frc consts -- 5.8838 6.4009 6.4253 IR Inten -- 40.8086 6.2629 0.5602 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 13 1 -0.03 -0.00 -0.04 -0.01 -0.00 -0.01 0.01 0.00 0.01 14 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 0.02 0.01 -0.06 -0.01 -0.00 0.04 17 6 0.00 -0.00 -0.00 0.01 -0.03 0.02 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.02 0.02 0.01 -0.02 0.03 0.02 19 6 0.00 0.00 -0.00 0.01 0.00 -0.02 0.02 0.01 -0.05 20 6 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.02 21 1 0.00 -0.00 0.00 -0.03 0.08 -0.06 -0.11 0.35 -0.24 22 1 -0.00 -0.00 0.00 -0.08 -0.03 0.21 -0.23 -0.07 0.59 23 1 -0.00 0.00 0.00 0.19 -0.21 -0.12 0.28 -0.31 -0.17 24 1 0.00 -0.00 0.00 -0.12 0.39 -0.27 -0.01 0.02 -0.01 25 1 0.01 -0.00 -0.02 -0.28 -0.09 0.72 0.16 0.05 -0.41 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.29 -0.30 0.90 -0.01 -0.00 0.01 0.00 0.00 -0.01 70 71 72 A A A Frequencies -- 3170.1223 3174.9834 3179.5444 Red. masses -- 1.0865 1.0903 1.0893 Frc consts -- 6.4335 6.4756 6.4883 IR Inten -- 0.2986 14.2164 10.4997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.01 -0.00 0.01 0.00 0.00 0.00 0.01 -0.00 0.01 5 6 0.01 0.02 -0.03 0.00 0.00 -0.00 0.01 0.04 -0.04 6 6 -0.04 -0.04 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 0.03 0.00 0.04 -0.00 -0.00 -0.00 -0.03 -0.00 -0.04 8 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.02 9 1 -0.02 -0.10 0.12 0.00 0.00 -0.00 0.03 0.16 -0.19 10 1 -0.34 -0.02 -0.43 0.00 0.00 0.00 0.40 0.02 0.51 11 1 0.50 0.46 0.02 -0.00 -0.00 -0.00 0.08 0.08 -0.00 12 1 -0.06 -0.28 0.33 -0.00 -0.00 0.00 -0.08 -0.43 0.51 13 1 -0.07 -0.00 -0.09 -0.00 -0.00 -0.01 -0.13 -0.00 -0.17 14 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 0.01 0.00 -0.03 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.01 0.03 -0.02 -0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.03 -0.03 -0.02 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.01 0.00 -0.02 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.01 -0.04 0.03 -0.00 0.00 -0.00 21 1 -0.00 0.00 -0.00 -0.14 0.45 -0.31 0.00 -0.01 0.01 22 1 -0.00 -0.00 0.00 -0.09 -0.03 0.23 -0.00 -0.00 0.01 23 1 -0.00 0.00 0.00 -0.33 0.37 0.20 0.00 -0.00 -0.00 24 1 0.00 -0.00 0.00 0.12 -0.36 0.25 0.00 -0.01 0.00 25 1 0.00 0.00 -0.00 -0.12 -0.04 0.31 0.00 0.00 -0.01 26 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 28 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 73 74 75 A A A Frequencies -- 3182.3009 3188.4979 3190.3393 Red. masses -- 1.0938 1.0931 1.0975 Frc consts -- 6.5262 6.5477 6.5818 IR Inten -- 29.5392 20.5148 17.1936 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 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.04 -0.04 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 0.04 0.23 -0.27 0.00 0.00 -0.00 10 1 0.01 0.00 0.01 0.19 0.01 0.25 -0.00 -0.00 -0.00 11 1 0.00 0.00 0.00 0.50 0.46 0.02 -0.00 -0.00 -0.00 12 1 -0.00 -0.01 0.01 0.05 0.29 -0.35 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 0.19 0.01 0.25 0.00 0.00 0.00 14 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.01 -0.00 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.01 17 6 0.01 -0.04 0.03 -0.00 0.00 -0.00 0.01 -0.03 0.02 18 6 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.03 -0.04 -0.02 19 6 -0.02 -0.00 0.04 0.00 0.00 -0.00 0.02 0.01 -0.04 20 6 0.01 -0.04 0.03 -0.00 0.00 -0.00 -0.01 0.02 -0.01 21 1 -0.15 0.49 -0.33 0.00 -0.00 0.00 0.08 -0.26 0.18 22 1 0.17 0.05 -0.42 -0.00 -0.00 0.00 -0.19 -0.06 0.48 23 1 -0.12 0.14 0.08 -0.00 0.00 0.00 -0.37 0.42 0.23 24 1 -0.14 0.45 -0.31 0.00 -0.00 0.00 -0.12 0.38 -0.26 25 1 0.08 0.02 -0.21 -0.00 -0.00 0.01 0.06 0.02 -0.16 26 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3198.0542 3202.4756 3808.4009 Red. masses -- 1.0933 1.0937 1.0666 Frc consts -- 6.5881 6.6085 9.1144 IR Inten -- 15.5838 8.5992 79.3834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.01 -0.00 -0.02 -0.05 -0.00 -0.06 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.00 -0.00 0.00 6 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 6 -0.02 -0.00 -0.03 0.01 0.00 0.01 0.00 0.00 -0.00 8 6 0.01 0.05 -0.06 -0.00 -0.01 0.01 -0.00 0.00 -0.00 9 1 -0.11 -0.56 0.65 0.02 0.10 -0.11 -0.00 -0.00 0.00 10 1 0.24 0.01 0.31 -0.08 -0.00 -0.11 0.00 0.00 0.00 11 1 0.12 0.11 0.00 -0.13 -0.12 -0.01 0.00 0.00 0.00 12 1 -0.00 0.00 -0.01 -0.05 -0.24 0.29 0.00 0.00 -0.00 13 1 0.15 0.01 0.19 0.53 0.02 0.70 -0.00 -0.00 0.00 14 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 26 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.03 27 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.83 -0.12 0.54 28 1 -0.00 -0.00 0.01 -0.01 -0.02 0.04 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2213.808267 4834.442387 5695.210979 X 0.999994 0.003562 0.000022 Y -0.003561 0.999910 -0.012905 Z -0.000068 0.012904 0.999917 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03912 0.01792 0.01521 Rotational constants (GHZ): 0.81522 0.37331 0.31689 Zero-point vibrational energy 585193.4 (Joules/Mol) 139.86458 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 28.35 42.74 67.15 133.45 199.53 (Kelvin) 247.00 270.65 352.75 369.54 439.66 493.07 553.34 590.88 596.47 618.20 691.69 751.66 871.74 909.16 910.76 972.70 1006.04 1014.63 1025.00 1113.49 1125.36 1198.19 1232.02 1236.29 1250.59 1353.45 1373.96 1402.89 1424.44 1432.81 1454.06 1463.66 1464.45 1467.14 1504.51 1507.20 1551.82 1588.44 1594.04 1696.78 1700.05 1721.00 1724.80 1729.97 1744.05 1807.98 1845.50 1909.25 1927.08 1950.69 1974.23 2030.71 2129.04 2139.30 2194.62 2197.39 2320.76 2330.65 2347.40 2352.29 2473.37 4369.42 4548.51 4556.77 4561.10 4568.09 4574.66 4578.62 4587.54 4590.19 4601.29 4607.65 5479.44 Zero-point correction= 0.222888 (Hartree/Particle) Thermal correction to Energy= 0.236349 Thermal correction to Enthalpy= 0.237294 Thermal correction to Gibbs Free Energy= 0.180580 Sum of electronic and zero-point Energies= -691.147283 Sum of electronic and thermal Energies= -691.133822 Sum of electronic and thermal Enthalpies= -691.132877 Sum of electronic and thermal Free Energies= -691.189591 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.312 52.193 119.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.477 Vibrational 146.534 46.232 44.928 Vibration 1 0.593 1.986 6.664 Vibration 2 0.593 1.984 5.849 Vibration 3 0.595 1.979 4.954 Vibration 4 0.602 1.954 3.601 Vibration 5 0.614 1.915 2.822 Vibration 6 0.626 1.877 2.417 Vibration 7 0.633 1.856 2.246 Vibration 8 0.660 1.771 1.765 Vibration 9 0.666 1.751 1.683 Vibration 10 0.696 1.663 1.386 Vibration 11 0.722 1.590 1.200 Vibration 12 0.754 1.503 1.021 Vibration 13 0.775 1.447 0.924 Vibration 14 0.778 1.439 0.911 Vibration 15 0.791 1.406 0.860 Vibration 16 0.837 1.293 0.708 Vibration 17 0.877 1.200 0.604 Vibration 18 0.965 1.019 0.440 Q Log10(Q) Ln(Q) Total Bot 0.869260D-83 -83.060850 -191.254676 Total V=0 0.288804D+20 19.460603 44.809695 Vib (Bot) 0.256207D-97 -97.591409 -224.712523 Vib (Bot) 1 0.105132D+02 1.021735 2.352631 Vib (Bot) 2 0.697055D+01 0.843267 1.941694 Vib (Bot) 3 0.443088D+01 0.646490 1.488597 Vib (Bot) 4 0.221564D+01 0.345498 0.795539 Vib (Bot) 5 0.146676D+01 0.166360 0.383059 Vib (Bot) 6 0.117324D+01 0.069385 0.159766 Vib (Bot) 7 0.106467D+01 0.027216 0.062667 Vib (Bot) 8 0.797854D+00 -0.098077 -0.225830 Vib (Bot) 9 0.757397D+00 -0.120676 -0.277867 Vib (Bot) 10 0.620375D+00 -0.207346 -0.477431 Vib (Bot) 11 0.540896D+00 -0.266886 -0.614529 Vib (Bot) 12 0.468610D+00 -0.329188 -0.757984 Vib (Bot) 13 0.430577D+00 -0.365949 -0.842629 Vib (Bot) 14 0.425300D+00 -0.371305 -0.854960 Vib (Bot) 15 0.405621D+00 -0.391879 -0.902335 Vib (Bot) 16 0.347665D+00 -0.458839 -1.056515 Vib (Bot) 17 0.308279D+00 -0.511056 -1.176751 Vib (Bot) 18 0.244951D+00 -0.610921 -1.406698 Vib (V=0) 0.851226D+05 4.930045 11.351848 Vib (V=0) 1 0.110251D+02 1.042382 2.400172 Vib (V=0) 2 0.748846D+01 0.874392 2.013363 Vib (V=0) 3 0.495900D+01 0.695394 1.601204 Vib (V=0) 4 0.277135D+01 0.442692 1.019335 Vib (V=0) 5 0.204964D+01 0.311679 0.717666 Vib (V=0) 6 0.177534D+01 0.249281 0.573990 Vib (V=0) 7 0.167623D+01 0.224335 0.516550 Vib (V=0) 8 0.144158D+01 0.158838 0.365739 Vib (V=0) 9 0.140755D+01 0.148464 0.341852 Vib (V=0) 10 0.129678D+01 0.112868 0.259887 Vib (V=0) 11 0.123659D+01 0.092227 0.212360 Vib (V=0) 12 0.118527D+01 0.073817 0.169971 Vib (V=0) 13 0.115985D+01 0.064400 0.148287 Vib (V=0) 14 0.115641D+01 0.063114 0.145324 Vib (V=0) 15 0.114384D+01 0.058365 0.134390 Vib (V=0) 16 0.110899D+01 0.044928 0.103451 Vib (V=0) 17 0.108740D+01 0.036388 0.083787 Vib (V=0) 18 0.105678D+01 0.023983 0.055224 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084215 18.614593 Rotational 0.279475D+07 6.446344 14.843255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039265 -0.000020536 -0.000004372 2 6 -0.000022841 -0.000014061 0.000022941 3 6 0.000002327 0.000004674 -0.000001093 4 6 -0.000003847 0.000002889 -0.000003146 5 6 0.000000725 0.000006326 -0.000002876 6 6 0.000000148 0.000005786 -0.000003127 7 6 0.000003714 0.000002676 -0.000001554 8 6 -0.000000630 -0.000000416 0.000000152 9 1 0.000002032 -0.000002096 0.000001930 10 1 0.000004831 0.000002498 -0.000000526 11 1 0.000002713 0.000007882 -0.000003684 12 1 -0.000001997 0.000008457 -0.000004226 13 1 -0.000006364 0.000004157 -0.000002365 14 8 0.000011846 -0.000002502 -0.000006504 15 6 -0.000042083 0.000000050 0.000012183 16 6 0.000021725 -0.000016916 -0.000013483 17 6 0.000009424 0.000028086 0.000002695 18 6 -0.000023227 -0.000009605 0.000013536 19 6 0.000026803 -0.000028143 -0.000015761 20 6 0.000016012 0.000029729 0.000007568 21 1 -0.000000567 -0.000004585 0.000001825 22 1 0.000003779 -0.000002181 0.000006440 23 1 0.000007982 0.000000267 0.000000328 24 1 0.000001556 0.000003013 -0.000002037 25 1 -0.000005636 0.000000599 -0.000003458 26 8 -0.000032338 0.000002066 -0.000004165 27 1 -0.000004821 -0.000006485 0.000002076 28 1 -0.000010529 -0.000001630 0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042083 RMS 0.000012369 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025330 RMS 0.000005307 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 --- 0.00117 0.00240 0.00258 0.00546 0.01465 Eigenvalues --- 0.01567 0.01694 0.01704 0.01741 0.01761 Eigenvalues --- 0.02061 0.02163 0.02323 0.02344 0.02480 Eigenvalues --- 0.02505 0.02665 0.02706 0.02836 0.02850 Eigenvalues --- 0.02860 0.02890 0.03685 0.05837 0.06734 Eigenvalues --- 0.07166 0.10816 0.10822 0.11349 0.11385 Eigenvalues --- 0.11781 0.11906 0.12365 0.12411 0.12701 Eigenvalues --- 0.12766 0.15363 0.16209 0.16635 0.18377 Eigenvalues --- 0.18564 0.19167 0.19319 0.19455 0.19574 Eigenvalues --- 0.19594 0.20325 0.21107 0.26225 0.27534 Eigenvalues --- 0.28059 0.28406 0.30804 0.33085 0.34067 Eigenvalues --- 0.35264 0.35486 0.35585 0.35617 0.35637 Eigenvalues --- 0.35732 0.35836 0.35859 0.36407 0.36635 Eigenvalues --- 0.37546 0.40582 0.40806 0.40998 0.41856 Eigenvalues --- 0.45321 0.45622 0.45706 0.45770 0.50078 Eigenvalues --- 0.50144 0.52187 0.79438 Angle between quadratic step and forces= 69.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031368 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90351 0.00001 0.00000 0.00008 0.00008 2.90359 R2 2.87700 -0.00002 0.00000 -0.00009 -0.00009 2.87692 R3 2.69123 0.00002 0.00000 0.00012 0.00012 2.69135 R4 2.06608 -0.00000 0.00000 -0.00002 -0.00002 2.06606 R5 2.82379 -0.00000 0.00000 -0.00001 -0.00001 2.82378 R6 2.29828 -0.00002 0.00000 -0.00003 -0.00003 2.29825 R7 2.64504 -0.00000 0.00000 -0.00001 -0.00001 2.64503 R8 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R9 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R10 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R11 2.62900 0.00000 0.00000 0.00000 0.00000 2.62900 R12 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R13 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R14 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R15 2.62022 0.00000 0.00000 -0.00000 -0.00000 2.62022 R16 2.04691 0.00000 0.00000 0.00000 0.00000 2.04691 R17 2.04495 0.00000 0.00000 0.00000 0.00000 2.04495 R18 2.63529 0.00002 0.00000 0.00008 0.00008 2.63537 R19 2.64165 -0.00003 0.00000 -0.00009 -0.00009 2.64157 R20 2.63185 -0.00002 0.00000 -0.00007 -0.00007 2.63178 R21 2.04909 -0.00000 0.00000 -0.00001 -0.00001 2.04908 R22 2.62844 0.00002 0.00000 0.00007 0.00007 2.62851 R23 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R24 2.63376 -0.00002 0.00000 -0.00007 -0.00007 2.63369 R25 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R26 2.62612 0.00002 0.00000 0.00007 0.00007 2.62619 R27 2.04745 0.00000 0.00000 0.00000 0.00000 2.04745 R28 2.04764 0.00000 0.00000 0.00001 0.00001 2.04764 R29 1.82431 0.00000 0.00000 0.00000 0.00000 1.82431 A1 1.92716 -0.00000 0.00000 0.00003 0.00003 1.92719 A2 1.87321 -0.00000 0.00000 -0.00007 -0.00007 1.87314 A3 1.89567 0.00000 0.00000 0.00002 0.00002 1.89569 A4 1.95910 -0.00000 0.00000 -0.00004 -0.00004 1.95906 A5 1.89519 0.00000 0.00000 0.00008 0.00008 1.89527 A6 1.91261 0.00000 0.00000 -0.00003 -0.00003 1.91258 A7 2.07510 -0.00000 0.00000 -0.00001 -0.00001 2.07509 A8 2.09733 -0.00000 0.00000 -0.00002 -0.00002 2.09731 A9 2.11009 0.00001 0.00000 0.00003 0.00003 2.11012 A10 2.15235 -0.00000 0.00000 -0.00002 -0.00002 2.15233 A11 2.05495 0.00000 0.00000 0.00001 0.00001 2.05496 A12 2.07574 0.00000 0.00000 0.00001 0.00001 2.07575 A13 2.10080 -0.00000 0.00000 -0.00000 -0.00000 2.10080 A14 2.11063 -0.00000 0.00000 -0.00001 -0.00001 2.11062 A15 2.07154 0.00000 0.00000 0.00001 0.00001 2.07156 A16 2.09728 -0.00000 0.00000 -0.00001 -0.00001 2.09727 A17 2.08919 0.00000 0.00000 0.00001 0.00001 2.08920 A18 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A19 2.09299 0.00000 0.00000 0.00001 0.00001 2.09300 A20 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A21 2.09539 -0.00000 0.00000 -0.00000 -0.00000 2.09539 A22 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A23 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A24 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A25 2.10561 -0.00000 0.00000 -0.00001 -0.00001 2.10560 A26 2.07342 0.00000 0.00000 0.00001 0.00001 2.07342 A27 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A28 2.10448 0.00001 0.00000 0.00001 0.00001 2.10449 A29 2.09910 -0.00001 0.00000 0.00000 0.00000 2.09910 A30 2.07924 0.00000 0.00000 -0.00001 -0.00001 2.07924 A31 2.10349 -0.00000 0.00000 -0.00001 -0.00001 2.10348 A32 2.09158 0.00000 0.00000 -0.00001 -0.00001 2.09158 A33 2.08809 0.00000 0.00000 0.00001 0.00001 2.08811 A34 2.09496 0.00000 0.00000 0.00001 0.00001 2.09496 A35 2.09074 0.00000 0.00000 0.00001 0.00001 2.09076 A36 2.09748 -0.00000 0.00000 -0.00002 -0.00002 2.09745 A37 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A38 2.09683 -0.00000 0.00000 -0.00003 -0.00003 2.09680 A39 2.09605 0.00000 0.00000 0.00003 0.00003 2.09608 A40 2.09718 -0.00000 0.00000 -0.00000 -0.00000 2.09718 A41 2.09530 0.00001 0.00000 0.00006 0.00006 2.09536 A42 2.09070 -0.00001 0.00000 -0.00006 -0.00006 2.09064 A43 2.10119 0.00000 0.00000 0.00001 0.00001 2.10121 A44 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A45 2.09214 0.00000 0.00000 -0.00002 -0.00002 2.09212 A46 1.87652 -0.00000 0.00000 -0.00006 -0.00006 1.87647 D1 1.29152 0.00000 0.00000 0.00004 0.00004 1.29156 D2 -1.81113 0.00000 0.00000 -0.00007 -0.00007 -1.81120 D3 -2.85121 0.00000 0.00000 -0.00003 -0.00003 -2.85124 D4 0.32932 -0.00000 0.00000 -0.00014 -0.00014 0.32918 D5 -0.78478 0.00000 0.00000 -0.00009 -0.00009 -0.78487 D6 2.39575 -0.00000 0.00000 -0.00020 -0.00020 2.39555 D7 -2.15169 -0.00000 0.00000 -0.00029 -0.00029 -2.15197 D8 1.01887 -0.00001 0.00000 -0.00038 -0.00038 1.01850 D9 2.04214 0.00000 0.00000 -0.00020 -0.00020 2.04195 D10 -1.07049 0.00000 0.00000 -0.00029 -0.00029 -1.07077 D11 -0.07509 0.00000 0.00000 -0.00019 -0.00019 -0.07528 D12 3.09547 -0.00000 0.00000 -0.00028 -0.00028 3.09519 D13 -3.10000 0.00000 0.00000 -0.00004 -0.00004 -3.10004 D14 -0.97946 -0.00000 0.00000 -0.00007 -0.00007 -0.97953 D15 1.12775 0.00000 0.00000 -0.00001 -0.00001 1.12774 D16 0.37685 -0.00000 0.00000 -0.00032 -0.00032 0.37653 D17 -2.78378 -0.00000 0.00000 -0.00028 -0.00028 -2.78405 D18 -2.80398 0.00000 0.00000 -0.00021 -0.00021 -2.80419 D19 0.31858 0.00000 0.00000 -0.00017 -0.00017 0.31841 D20 3.11983 0.00000 0.00000 0.00005 0.00005 3.11987 D21 0.00041 0.00000 0.00000 0.00004 0.00004 0.00045 D22 -0.00252 0.00000 0.00000 0.00001 0.00001 -0.00251 D23 -3.12194 0.00000 0.00000 -0.00000 -0.00000 -3.12194 D24 -3.13132 -0.00000 0.00000 -0.00004 -0.00004 -3.13136 D25 0.01722 -0.00000 0.00000 -0.00005 -0.00005 0.01718 D26 -0.00790 -0.00000 0.00000 -0.00000 -0.00000 -0.00790 D27 3.14065 -0.00000 0.00000 -0.00001 -0.00001 3.14064 D28 0.01001 -0.00000 0.00000 -0.00001 -0.00001 0.01001 D29 -3.12961 -0.00000 0.00000 -0.00001 -0.00001 -3.12962 D30 3.12992 -0.00000 0.00000 0.00000 0.00000 3.12993 D31 -0.00970 -0.00000 0.00000 -0.00000 -0.00000 -0.00970 D32 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D33 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D34 3.13248 -0.00000 0.00000 0.00000 0.00000 3.13248 D35 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D36 -0.00324 0.00000 0.00000 0.00001 0.00001 -0.00323 D37 3.13844 0.00000 0.00000 0.00001 0.00001 3.13845 D38 3.13716 0.00000 0.00000 0.00001 0.00001 3.13717 D39 -0.00435 0.00000 0.00000 0.00001 0.00001 -0.00434 D40 0.01080 0.00000 0.00000 -0.00001 -0.00001 0.01080 D41 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13786 D42 -3.13088 0.00000 0.00000 -0.00001 -0.00001 -3.13088 D43 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D44 -3.11423 -0.00000 0.00000 -0.00010 -0.00010 -3.11433 D45 0.02080 -0.00000 0.00000 -0.00013 -0.00013 0.02068 D46 -0.00128 -0.00000 0.00000 -0.00001 -0.00001 -0.00129 D47 3.13376 -0.00000 0.00000 -0.00003 -0.00003 3.13372 D48 3.11272 0.00000 0.00000 0.00010 0.00010 3.11282 D49 -0.02352 0.00000 0.00000 0.00014 0.00014 -0.02338 D50 -0.00032 0.00000 0.00000 0.00001 0.00001 -0.00031 D51 -3.13656 0.00000 0.00000 0.00005 0.00005 -3.13651 D52 0.00061 0.00000 0.00000 -0.00001 -0.00001 0.00061 D53 3.13788 -0.00000 0.00000 -0.00001 -0.00001 3.13787 D54 -3.13443 0.00000 0.00000 0.00002 0.00002 -3.13441 D55 0.00283 0.00000 0.00000 0.00002 0.00002 0.00285 D56 0.00165 0.00000 0.00000 0.00002 0.00002 0.00167 D57 3.14127 0.00000 0.00000 0.00002 0.00002 3.14129 D58 -3.13559 0.00000 0.00000 0.00002 0.00002 -3.13557 D59 0.00403 0.00000 0.00000 0.00002 0.00002 0.00404 D60 -0.00325 -0.00000 0.00000 -0.00002 -0.00002 -0.00327 D61 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D62 3.14032 -0.00000 0.00000 -0.00002 -0.00002 3.14030 D63 0.00132 0.00000 0.00000 0.00001 0.00001 0.00132 D64 0.00259 0.00000 0.00000 0.00001 0.00001 0.00259 D65 3.13882 -0.00000 0.00000 -0.00004 -0.00004 3.13879 D66 -3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D67 -0.00535 -0.00000 0.00000 -0.00006 -0.00006 -0.00541 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001197 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-1.074629D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5365 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5224 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4241 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4943 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2162 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3997 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4013 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3905 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3912 -DE/DX = 0.0 ! ! R12 R(5,12) 1.083 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3941 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3866 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3945 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3979 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3927 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0843 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3909 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0834 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3937 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3897 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0835 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0836 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9654 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.418 -DE/DX = 0.0 ! ! A2 A(2,1,26) 107.3271 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.6139 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.2481 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.5863 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.5844 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8943 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.1682 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.8992 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.3205 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.7398 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.9309 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3672 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.9302 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.6907 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1653 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.702 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1326 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9195 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0233 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0572 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9704 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1011 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9285 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.6424 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.7981 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5583 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.578 -DE/DX = 0.0 ! ! A29 A(1,15,20) 120.2696 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.1319 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5211 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.839 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.6389 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.0322 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7908 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1765 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7654 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1396 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.0948 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.1596 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0519 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7884 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3896 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.7388 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.8709 -DE/DX = 0.0 ! ! A46 A(1,26,27) 107.5168 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 73.9987 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -103.7702 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -163.3624 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 18.8686 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -44.9647 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 137.2663 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -123.2825 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 58.3772 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 117.0061 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -61.3343 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -4.3023 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 177.3574 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -177.617 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -56.119 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 64.6151 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 21.5918 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -159.4986 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -160.6561 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 18.2535 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.7529 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 0.0234 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.1444 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -178.8739 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.4115 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.9868 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.4525 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9457 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.5737 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.3133 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.3314 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.5556 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4087 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.6597 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.4779 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.4537 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1858 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8194 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7458 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.2491 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.6191 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.7862 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.386 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.2086 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.4323 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.1919 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.0733 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.551 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.3459 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -1.3477 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -0.0184 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.7119 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0352 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.787 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.5899 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.162 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.0947 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.9816 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.6562 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.2307 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1861 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.9624 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9269 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.0754 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.1482 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.8414 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 180.0001 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.3068 -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 0.244748D+01 0.622087D+01 0.207506D+02 x 0.227524D+01 0.578308D+01 0.192903D+02 y -0.692097D+00 -0.175914D+01 -0.586784D+01 z -0.578316D+00 -0.146993D+01 -0.490317D+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 0.228549D+03 0.338674D+02 0.376826D+02 aniso 0.483893D+02 0.717055D+01 0.797831D+01 xx 0.254647D+03 0.377348D+02 0.419856D+02 yx 0.267736D+01 0.396744D+00 0.441438D+00 yy 0.202567D+03 0.300173D+02 0.333988D+02 zx -0.142792D+01 -0.211596D+00 -0.235432D+00 zy 0.965433D+01 0.143062D+01 0.159178D+01 zz 0.228432D+03 0.338502D+02 0.376634D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.17934975 -0.43512075 0.57226605 6 2.37919057 0.34988462 -0.55380351 6 4.61348727 0.57102612 1.15874800 6 4.77267170 -0.64254103 3.50355948 6 6.92979108 -0.39519939 4.98364666 6 8.93992991 1.08143769 4.15265850 6 8.79786875 2.30329374 1.82296678 6 6.65743590 2.03936316 0.33487229 1 6.53070606 2.97443694 -1.47934621 1 10.35740575 3.45881352 1.17301343 1 10.61425887 1.27953400 5.31403275 1 7.03967448 -1.36016060 6.78510043 1 3.24598986 -1.81778841 4.18356072 8 2.55100114 0.85513917 -2.78926668 6 -1.32885415 1.73954498 2.06445091 6 -1.97289895 1.43200518 4.60125206 6 -3.08083677 3.40350646 5.94746569 6 -3.55506230 5.70169253 4.76333585 6 -2.92114111 6.02111290 2.22703850 6 -1.81240659 4.05396251 0.88632659 1 -1.32761295 4.31034201 -1.08650673 1 -3.28769850 7.80721866 1.29563018 1 -4.41730553 7.23735046 5.80726685 1 -3.57814705 3.13797137 7.91566818 1 -1.62013659 -0.35864171 5.53286331 8 -1.74984892 -1.21152537 -1.47063563 1 -3.38234514 -1.63794069 -0.77692877 1 0.12494623 -2.02577906 1.85518679 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.244748D+01 0.622087D+01 0.207506D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.244748D+01 0.622087D+01 0.207506D+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 0.228549D+03 0.338674D+02 0.376826D+02 aniso 0.483893D+02 0.717055D+01 0.797831D+01 xx 0.232998D+03 0.345267D+02 0.384161D+02 yx -0.506145D+01 -0.750029D+00 -0.834520D+00 yy 0.203120D+03 0.300992D+02 0.334899D+02 zx 0.503582D+01 0.746231D+00 0.830294D+00 zy -0.132754D+02 -0.196721D+01 -0.218882D+01 zz 0.249529D+03 0.369763D+02 0.411417D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23-J ul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C14H12O2 benzoin L (PCM=ethanol)\\0,1\C,0.3019144462,0 .109547907,-0.2248962716\C,0.0671214109,0.1774068164,1.2920145207\C,1. 2405547007,0.0630927421,2.2101011496\C,2.5559581342,0.3307802129,1.813 6166262\C,3.599793877,0.2296003445,2.7267247791\C,3.3449961191,-0.1507 267933,4.0404562267\C,2.0388251349,-0.4228526384,4.4447140963\C,0.9955 745407,-0.3103862697,3.5383335046\H,-0.0223054318,-0.5159799217,3.8427 64589\H,1.8374515428,-0.7220355317,5.4660894649\H,4.1606938752,-0.2341 647407,4.7485448913\H,4.6120743177,0.4500012961,2.4111300483\H,2.77956 59121,0.6389278144,0.8016946792\O,-1.0620724079,0.2811795707,1.7316623 653\C,0.6081988485,-1.3194375364,-0.6515433278\C,1.7881731201,-1.61929 81073,-1.3315933866\C,2.0521295787,-2.9212070344,-1.749941787\C,1.1354 886736,-3.9348601648,-1.49126566\C,-0.047186942,-3.6420943924,-0.81448 09548\C,-0.3087995899,-2.3430725715,-0.3957774914\H,-1.2309444525,-2.1 202018841,0.1277571687\H,-0.7647367921,-4.4279959557,-0.6110671196\H,1 .3389142725,-4.948168899,-1.81617049\H,2.9710330848,-3.1402616006,-2.2 804248447\H,2.5041366772,-0.8327315187,-1.5424984093\O,-0.8658297282,0 .62281465,-0.8582197993\H,-0.7365922979,0.5463707931,-1.8118538063\H,1 .1604777308,0.7391065703,-0.4736448691\\Version=ES64L-G16RevC.01\State =1-A\HF=-691.3701711\RMSD=8.458e-09\RMSF=1.237e-05\ZeroPoint=0.2228884 \Thermal=0.2363495\ETot=-691.1338217\HTot=-691.1328775\GTot=-691.18959 14\Dipole=2.2752372,-0.692097,-0.5783163\DipoleDeriv=0.6626695,-0.2322 95,0.4565085,-0.1927103,0.6712819,-0.2262554,0.4057958,-0.2739362,0.18 3314,2.0898629,-0.2550074,0.545843,-0.1329313,0.2222631,0.0802033,0.24 16163,0.511159,1.7764794,-0.5542256,0.0417436,-0.4067989,0.0585174,-0. 0249002,0.057079,-0.5323016,-0.0451023,-0.5728859,0.1050899,-0.0339788 ,0.2355091,-0.0266917,-0.1182498,-0.0703126,-0.0521543,-0.0590738,0.04 23963,0.0984505,0.0775049,-0.1166254,0.0658829,-0.1617048,0.0086853,-0 .1176397,-0.0087189,-0.2737047,0.1173198,0.0180071,0.0136819,0.029089, -0.1005279,-0.056741,0.0174233,-0.0707172,0.0899217,-0.2828528,-0.0202 246,-0.0556123,0.0118867,-0.1378916,-0.082331,-0.0995757,-0.0986415,0. 1047256,0.0847983,0.0172403,-0.1086208,0.0030299,-0.1107504,-0.0225793 ,0.2370165,0.0097873,0.0933807,0.0025194,-0.0414342,0.0678276,-0.04495 71,0.1496525,0.0087591,0.0380827,0.0214849,0.1084875,0.0869357,-0.0218 79,0.0298008,-0.0226456,0.1454732,0.0747579,0.0186267,0.0640566,-0.096 1306,-0.018673,0.002317,-0.1082375,0.0050652,0.1569154,0.0255074,-0.10 67874,0.0215253,0.0131402,-0.0900563,-0.0505063,0.0359325,-0.046722,0. 1522493,0.0359825,0.0568029,0.0308481,0.0811915,0.1181083,0.0129542,0. 0350422,0.0131695,0.165581,0.0739748,0.0369035,0.0711444,-0.0701843,-1 .7404134,0.3039895,-0.1074194,0.0815181,-0.4156509,-0.061198,0.2587659 ,-0.2542438,-0.8794167,-0.0759189,-0.0459619,-0.1808462,0.0276699,0.02 64107,0.2484634,-0.051227,-0.0003608,-0.1776183,-0.0298583,0.0375689,- 0.0812862,0.1006262,-0.0196248,-0.0611735,-0.037001,-0.0004432,-0.1477 ,0.0402987,-0.0192996,-0.1006637,-0.0504962,-0.0928632,0.0305886,-0.11 40882,0.0291449,-0.0866484,-0.03848,0.0078191,-0.0512451,-0.0117544,0. 0620438,0.0309887,-0.0642143,0.0388064,-0.1243386,-0.0066148,0.0858519 ,-0.0561164,0.1280296,0.0421659,-0.0242936,-0.0546304,0.0173282,-0.118 643,0.0058273,-0.0098416,-0.0592242,-0.0469781,-0.1037841,-0.0014187,- 0.0689239,-0.0538597,-0.1573549,0.0006812,0.0208278,0.0978394,0.035076 6,0.1088861,-0.0171429,0.0988676,-0.0304027,0.1033752,0.0123743,-0.110 8666,0.05367,-0.106692,-0.0312537,0.0012865,0.0553572,0.0211077,0.1409 539,0.1033524,0.0310903,0.0409541,0.0315907,-0.0945743,-0.0788861,0.04 05811,-0.0774578,0.1260146,-0.0448282,0.0389807,0.1270056,0.0293569,0. 0762997,-0.0434509,0.117071,-0.0351169,0.0965252,0.0338593,-0.0933041, 0.0405877,-0.1187687,-0.0392468,0.0259835,0.0387129,0.000292,0.1548652 ,-0.8492014,0.3275862,-0.3653639,0.2276328,-0.9698081,0.0766133,-0.470 8442,0.2311205,-0.6960047,0.3040647,0.00313,0.0617011,0.0200705,0.4478 506,-0.0274173,0.0739773,-0.0814503,0.2541408,-0.1350894,-0.0920125,-0 .0438435,-0.0668647,-0.0062427,-0.005673,0.0337871,0.0217199,0.0317183 \Polar=254.6469474,2.6773631,202.5668783,-1.4279195,9.6543314,228.4321 678\Quadrupole=-5.3160957,-2.2298859,7.5459816,7.7873065,1.9155447,-0. 9103407\PG=C01 [X(C14H12O2)]\NImag=0\\0.53770480,0.07181143,0.44684461 ,-0.02726890,-0.02147499,0.44774596,-0.07440876,-0.01146011,-0.0008664 1,0.81427213,-0.01062957,-0.08217206,-0.00166105,-0.05208310,0.2299433 4,-0.01911800,0.00986388,-0.14303293,-0.13411705,0.00120296,0.53459173 ,0.00934701,0.00088262,-0.00238952,-0.11776304,0.00062771,-0.04054107, 0.63636651,0.00121865,0.01536654,-0.00064687,0.00020917,-0.07746187,0. 00967534,0.05596859,0.17809404,-0.02026472,-0.00056641,-0.00998888,-0. 02855010,0.01020027,-0.15698206,-0.02595187,-0.11010403,0.60070386,0.0 0124247,0.00206389,-0.00198389,-0.03179959,-0.00209696,-0.00089252,-0. 27747592,-0.03569361,0.02863120,0.63639720,0.00038822,-0.00020577,-0.0 0021833,0.00246807,-0.00029804,-0.00260591,-0.04971692,-0.07535497,0.0 2273116,0.06503431,0.18800588,0.00038341,0.00020793,-0.00122755,-0.012 47394,-0.00615373,0.01669292,0.07396757,0.02746564,-0.14253750,0.00465 613,-0.14723458,0.69482427,-0.00037963,0.00008291,0.00011419,-0.000779 87,-0.00329066,0.00561892,-0.05255544,-0.00717226,-0.00282042,-0.24089 420,0.01047508,-0.13054099,0.71829093,-0.00057689,-0.00110089,0.000607 91,-0.00265759,0.00740482,0.00209308,0.00509018,0.01258994,-0.01214874 ,-0.00612551,-0.07132796,0.02109813,0.08025100,0.18050323,0.00048237,0 .00019021,-0.00020760,0.00621812,0.00168106,0.00399655,-0.04516360,-0. 01435705,0.04881812,-0.06710254,0.02784691,-0.20919211,-0.00840326,-0. 13150272,0.62628360,0.00000780,0.00004916,-0.00015205,-0.00122998,-0.0 0071586,0.00328582,-0.02590741,-0.00904584,0.02971764,0.05126150,0.008 63727,-0.01297117,-0.13813215,-0.01002537,0.00059071,0.68938926,-0.000 13960,0.00029128,-0.00002728,-0.00088632,-0.00154238,0.00041023,-0.010 37394,-0.01103237,0.01082056,0.02117846,0.00667603,0.01209013,-0.02650 168,-0.08489608,0.06265477,0.05418145,0.18116525,0.00041136,-0.0000953 7,0.00012486,0.00237177,0.00088622,-0.00122740,0.02950444,0.00939326,- 0.03328029,-0.05755750,0.00699076,-0.04528068,0.06320852,0.07136545,-0 .30176012,0.05969754,-0.12916108,0.65669094,0.00135376,0.00003173,0.00 030688,0.00743765,-0.00018540,0.00320636,0.04241311,0.01712167,-0.0575 5469,-0.06300093,-0.00326307,-0.01386676,0.01316985,-0.02017631,0.0801 9350,-0.29712540,-0.03419038,0.01876591,0.64582206,0.00073214,-0.00079 589,-0.00008747,-0.00141162,0.00652386,0.00450640,0.00891282,0.0077816 9,0.00504556,-0.00326624,-0.00614866,-0.00239819,-0.00931827,0.0036981 4,0.01226366,-0.05114594,-0.07744184,0.02362836,0.06287865,0.18367964, -0.00087527,-0.00032041,0.00003107,0.00548180,0.00304148,-0.00500037,- 0.01436354,0.01180199,-0.04236703,-0.01461743,-0.00230817,-0.00360219, 0.03807867,0.00700016,-0.00034964,0.08119783,0.03152011,-0.14438221,0. 00540557,-0.14994174,0.69804745,-0.00454660,-0.00102906,0.00001888,0.0 0791074,0.00699375,-0.02938133,-0.13083442,-0.01990871,0.05904822,0.01 016928,-0.00966813,0.03733261,-0.00733871,0.00479071,-0.01931128,-0.05 428527,-0.00720061,-0.00181262,-0.24565942,0.01279411,-0.13460634,0.73 154643,-0.00016774,0.00139466,-0.00020800,0.00474910,0.00165803,0.0032 3370,-0.00882674,-0.08463107,0.06188317,-0.02015494,0.00410967,0.00713 897,0.00520636,-0.00862150,0.01080809,0.00375208,0.01124360,-0.0129076 5,-0.00197668,-0.07157941,0.02405966,0.06925202,0.18317515,-0.00279673 ,0.00129764,0.00069413,-0.02282204,0.00628336,-0.02770181,0.01209146,0 .05509309,-0.26999739,0.07606419,0.01247913,-0.00268950,-0.02121032,0. 01043233,-0.05678783,-0.04512117,-0.01887975,0.05668878,-0.07195866,0. 03192180,-0.21627220,0.01020681,-0.12474206,0.61592215,0.00008287,0.00 004235,0.00010402,-0.00276316,0.00087586,-0.00041006,-0.00152948,-0.00 142960,0.00316990,0.00128360,-0.00063407,0.00047278,0.00034560,0.00025 871,-0.00048413,-0.00115872,0.00004923,-0.00370750,-0.01627966,-0.0045 1756,0.00786113,-0.30429507,-0.05357139,0.07529954,0.32355925,-0.00007 123,0.00006358,0.00003078,0.00061912,-0.00340961,-0.00102113,-0.009190 99,0.00273614,0.00102031,-0.00020303,0.00505035,0.00308665,0.00016346, -0.00091275,-0.00022359,-0.00033431,0.00708680,0.00219395,0.00290731,0 .00521924,-0.00034576,-0.05289013,-0.05098186,0.02062329,0.05818769,0. 03936850,-0.00008079,0.00017938,0.00014526,0.00301537,-0.00114479,-0.0 0049935,0.02789550,0.00574320,-0.00411639,-0.00037261,0.00276264,-0.00 504295,-0.00048126,-0.00010357,-0.00080685,-0.00338590,0.00215214,-0.0 0189032,-0.02077106,-0.00393305,0.01027489,0.07469982,0.01957471,-0.08 111193,-0.08034263,-0.02351062,0.08077735,-0.00031133,-0.00005375,0.00 000936,0.00086639,0.00018193,-0.00114287,-0.00308409,-0.00031840,-0.00 305693,-0.00115567,0.00005955,-0.00029947,-0.00504030,-0.00171981,0.00 065231,-0.00102296,-0.00842734,0.02936113,-0.06916311,-0.01698446,0.04 808416,0.00831074,0.00705447,-0.02413586,0.00103880,0.00043960,0.00080 880,0.06860720,0.00005606,-0.00023219,-0.00002358,-0.00018676,0.000277 12,0.00003976,-0.00038776,0.00721018,0.00174861,0.00002125,-0.00073568 ,-0.00039068,-0.00180779,0.00648007,0.00152062,-0.00043418,0.00188470, 0.00564870,-0.01708403,-0.06054941,0.07743861,-0.00081778,0.00289820,0 .00194960,0.00053333,-0.00394306,-0.00126568,0.01918817,0.05117830,-0. 00021664,-0.00011581,0.00010156,0.00148576,0.00015785,-0.00047165,-0.0 0402699,0.00171913,-0.00008848,-0.00023730,-0.00037429,0.00041719,0.00 139815,0.00160684,0.00183004,-0.00024430,0.00202481,-0.00418561,0.0480 2634,0.07743940,-0.30406964,0.00527241,0.00568286,-0.01518469,0.000178 63,-0.00134376,0.00069129,-0.05127620,-0.08565417,0.32123152,-0.000034 75,-0.00005267,0.00004034,0.00014112,0.00015243,0.00017034,-0.00023609 ,-0.00008716,0.00079995,0.00116931,-0.00120270,0.00153047,0.00859607,- 0.00092519,0.00547771,-0.21656851,0.01344696,-0.13642604,-0.01691415,0 .00283980,-0.02095765,-0.00409356,-0.00218890,0.00272583,-0.00076464,0 .00017065,-0.00099009,0.00119740,0.00056432,0.00034520,0.22681732,0.00 005009,0.00008602,-0.00008340,0.00015920,-0.00119010,-0.00034663,-0.00 032943,-0.00101509,0.00015079,-0.00132254,0.00647593,0.00310290,0.0067 6798,0.00381030,0.00566560,0.01342990,-0.04268177,0.01911718,-0.004955 86,0.00485718,-0.00410942,-0.00185908,0.00652548,0.00199107,-0.0002345 0,-0.00014613,-0.00028181,0.00077238,-0.00344295,-0.00110641,-0.013431 27,0.03021979,0.00013648,0.00008048,-0.00002056,0.00031424,-0.00036264 ,0.00004127,0.00076891,-0.00007037,-0.00048284,0.00202863,0.00333118,- 0.00397433,-0.02394669,0.00189729,-0.01434676,-0.13635944,0.01914009,- 0.17705089,0.00837853,-0.00048742,0.01023851,0.00219282,0.00196168,0.0 0093042,0.00044865,-0.00006431,0.00027739,-0.00040775,-0.00118620,0.00 044147,0.14758485,-0.02298338,0.18375644,0.00005065,-0.00000516,0.0000 5478,0.00051439,-0.00044018,0.00133420,-0.00135241,-0.00017288,-0.0044 2036,-0.01776205,-0.00504961,0.00828637,-0.30147034,-0.05541792,0.0747 3754,-0.00091705,-0.00053125,-0.00027564,0.00166653,-0.00090640,0.0005 5022,0.00040760,0.00026966,-0.00036594,-0.00008350,0.00010520,0.000089 06,-0.00017706,-0.00000878,-0.00011325,0.00063601,0.00052238,0.0004032 1,0.31871609,-0.00002924,0.00002005,-0.00004000,0.00013569,0.00060238, 0.00003246,-0.00016688,0.00675609,0.00192851,0.00257773,0.00377556,-0. 00053479,-0.05550336,-0.05054290,0.02232462,-0.00820729,0.00189840,0.0 0179474,-0.00079258,0.00623234,0.00312165,0.00040383,-0.00084669,0.000 05846,0.00008110,-0.00096101,-0.00027553,-0.00040532,0.00004132,0.0001 0581,0.00068329,-0.00355138,-0.00127161,0.06076803,0.04072068,-0.00001 710,0.00002988,0.00002058,-0.00049436,-0.00021679,0.00077697,-0.003202 91,0.00182296,-0.00197864,-0.02125009,-0.00455700,0.00964873,0.0750215 5,0.02213368,-0.08180281,0.02936959,0.00599275,-0.00420283,-0.00016768 ,0.00311177,-0.00465031,-0.00043383,-0.00002192,-0.00106693,0.00007845 ,-0.00028015,0.00006197,0.00139061,0.00027763,-0.00032302,-0.00033345, -0.00137385,0.00095316,-0.08005164,-0.02580844,0.08211425,-0.00229018, -0.00109133,-0.00044905,0.00128663,0.00071784,0.00120363,-0.00028703,- 0.00778415,0.02756504,-0.07206193,-0.01935914,0.05488917,0.00888645,0. 00696121,-0.02411535,-0.00313721,-0.00058654,-0.00326659,-0.00092750,0 .00009725,-0.00037475,-0.00540385,-0.00161490,0.00049672,-0.00008268,- 0.00049333,0.00140562,0.00014318,0.00015540,0.00008005,0.00022324,0.00 036329,-0.00112683,0.00097608,0.00052255,0.00068297,0.07189941,-0.0001 1721,0.00039714,-0.00035735,0.00021060,-0.00352818,-0.00091827,0.00015 878,0.00083944,0.00624626,-0.02010758,-0.06208483,0.08036016,-0.000867 12,0.00409904,0.00201748,-0.00049889,0.00700597,0.00154379,0.00004266, -0.00083911,-0.00030405,-0.00189708,0.00592909,0.00123852,0.00001493,0 .00047860,0.00046436,0.00014953,-0.00109533,-0.00026323,-0.00004186,-0 .00014910,0.00000627,0.00063732,-0.00378099,-0.00121487,0.02169029,0.0 5185187,-0.00087686,0.00025874,-0.00090315,-0.00095874,-0.00080189,-0. 00127445,0.00127980,0.00206564,-0.00398576,0.05408256,0.08007884,-0.30 203959,0.00577546,0.00628372,-0.01579367,-0.00397719,0.00153181,-0.000 21662,-0.00036218,-0.00037841,0.00033999,0.00130553,0.00144572,0.00189 237,-0.00018196,0.00019501,-0.00028607,0.00007355,-0.00026353,-0.00016 749,0.00035412,0.00024622,-0.00081724,0.00020561,-0.00132446,0.0007295 2,-0.05455391,-0.08829001,0.32277802,-0.02563957,0.00900897,0.03123148 ,-0.58550995,0.04921992,0.20297917,-0.07751679,0.00772139,-0.00542495, 0.00565625,0.00249522,-0.00888855,-0.00343730,-0.00064798,-0.00338190, -0.00111338,-0.00023499,0.00041857,-0.00211852,-0.00085254,-0.00045743 ,-0.00148767,-0.00131089,0.01065610,0.00057447,0.00052589,-0.00141759, -0.00015896,0.00018298,-0.00055522,-0.00016352,0.00018059,-0.00021066, -0.00107037,-0.00004411,-0.00059727,0.00013539,0.00070761,0.00085137,0 .68540204,0.00987404,0.02082658,-0.00344612,0.04858054,-0.07097886,-0. 01696491,0.00817465,0.01791804,-0.00038196,-0.00015982,0.00248362,0.00 241312,0.00109858,-0.00129321,-0.00067471,0.00034190,0.00027519,-0.000 30725,-0.00037820,-0.00052273,-0.00065348,0.00047547,-0.00052596,0.000 45006,0.00036752,0.00027586,-0.00031243,0.00000740,0.00005571,0.000067 24,0.00004439,0.00017950,0.00005885,0.00019441,-0.00033786,0.00008626, -0.00013876,0.00041133,-0.00002314,-0.06426684,0.03162074,0.04913945,- 0.00317220,-0.02255692,0.19100111,-0.01736334,-0.17999273,-0.01212084, 0.00056631,0.02585267,-0.00273147,0.00141905,-0.00298382,-0.00139464,- 0.00072495,-0.00009658,-0.00171861,-0.00047773,0.00046999,0.00109184,- 0.00103873,0.00244551,-0.00153107,0.00267177,-0.00596848,-0.00266347,- 0.00014662,0.00125457,0.00018109,0.00011186,0.00010944,-0.00021379,0.0 0006129,0.00007309,-0.00021358,-0.00009773,-0.00021590,-0.00037312,-0. 00012238,0.00013551,-0.22267899,0.01954841,0.19059690,-0.08146760,0.00 630338,0.00866393,-0.00144071,0.00775022,0.00916297,-0.00059820,-0.001 15232,-0.00065354,-0.00025451,-0.00003289,-0.00069151,0.00017349,0.000 15817,0.00017497,0.00011258,0.00010533,-0.00033335,-0.00047571,0.00003 967,-0.00007136,0.00009653,-0.00022041,0.00058889,0.00001125,-0.000006 87,0.00000955,-0.00000326,0.00000522,-0.00002638,-0.00000453,-0.000035 73,-0.00003829,-0.00004438,0.00000298,0.00000473,0.00021696,-0.0002753 7,-0.00004983,0.00046058,-0.00150029,-0.00057967,0.56610013,-0.0010914 8,-0.15750717,-0.01673606,0.00676783,-0.00323418,-0.02201234,0.0001183 3,-0.00048743,0.00147296,-0.00045669,-0.00033590,0.00003505,0.00019316 ,-0.00013938,0.00032863,0.00017265,0.00003203,0.00003254,0.00013587,-0 .00004216,0.00014228,0.00064359,-0.00000957,-0.00029994,-0.00007157,0. 00007573,-0.00008687,0.00006309,-0.00002032,0.00010795,0.00003426,0.00 002374,0.00003619,0.00010079,-0.00000142,0.00002866,-0.00011148,-0.000 02337,-0.00012073,-0.00601444,-0.00072007,0.00477601,0.04658889,0.5848 4347,0.01430211,-0.03943821,-0.08212154,0.00615691,-0.03143435,-0.0081 0775,-0.00082059,0.00248796,-0.00228412,0.00054320,-0.00050267,-0.0006 9299,0.00016239,-0.00051043,0.00014233,0.00012488,0.00022310,-0.000228 97,-0.00034335,-0.00020872,-0.00018453,-0.00031268,0.00010092,0.000725 55,0.00004438,-0.00001488,0.00007643,-0.00002387,-0.00004764,-0.000056 75,-0.00002420,0.00005543,0.00001688,-0.00001810,-0.00000218,0.0000105 5,-0.00026937,0.00019163,0.00009837,0.00138111,0.00415204,-0.00256385, -0.18733734,0.06485172,0.28390953,-0.00404395,0.00631541,0.00452196,-0 .00043688,-0.00056597,0.00080563,-0.00020583,0.00019475,-0.00049501,0. 00018408,-0.00020489,-0.00040749,0.00006726,-0.00010174,0.00016250,0.0 0008758,0.00007213,-0.00018306,-0.00026816,-0.00000668,-0.00007480,-0. 00005134,-0.00013675,0.00039484,0.00001301,-0.00001573,0.00001140,-0.0 0001241,0.00000178,-0.00002466,-0.00001076,0.00001261,0.00000085,-0.00 002378,0.00000251,-0.00000589,-0.00001043,-0.00014304,-0.00027224,0.00 037754,0.00037755,-0.00026720,-0.24922238,0.05379486,0.10704503,0.5731 2604,0.02437850,-0.00958611,-0.02022622,-0.00049370,-0.00361451,0.0035 7764,0.00019330,0.00035855,-0.00065024,-0.00002888,-0.00001185,-0.0001 8262,-0.00002962,-0.00008135,-0.00003198,0.00000672,0.00002856,-0.0000 2997,-0.00003317,0.00000024,-0.00010564,-0.00032223,0.00010584,0.00004 227,0.00002726,-0.00002177,0.00004123,-0.00002542,-0.00000715,-0.00004 040,-0.00001339,0.00000820,-0.00000710,-0.00003353,0.00000318,-0.00001 491,0.00001445,-0.00012805,-0.00024389,0.00205571,0.00061132,-0.002201 37,-0.00230523,-0.13115877,-0.01180830,0.08252550,0.68007475,0.0082231 3,-0.00795747,-0.00277316,0.00005527,-0.00067057,0.00014079,-0.0001240 3,0.00002790,-0.00007485,-0.00011614,-0.00052938,-0.00008028,0.0000937 5,0.00000795,-0.00004404,0.00001475,0.00003442,-0.00002122,-0.00002491 ,-0.00000622,-0.00005848,-0.00002286,0.00008184,0.00005644,0.00001801, 0.00000469,-0.00001501,0.00000317,-0.00001405,-0.00000996,-0.00000310, 0.00001060,-0.00001416,-0.00001285,-0.00000973,-0.00000177,0.00001629, 0.00015700,-0.00016269,0.00058851,0.00014443,-0.00025452,0.09626322,-0 .04090001,-0.12257836,-0.21143045,0.07251576,0.26242969,-0.00196671,0. 00061178,0.00658238,0.00008947,0.00128030,-0.00108240,-0.00003617,-0.0 0017970,0.00020668,-0.00008313,-0.00007349,0.00008630,0.00005706,-0.00 001994,-0.00004136,-0.00001153,0.00000597,0.00001313,0.00001744,0.0000 0167,0.00001696,0.00008553,-0.00001962,-0.00002996,-0.00000593,0.00000 653,-0.00001962,0.00000750,0.00000442,0.00000860,0.00000250,0.00000503 ,-0.00000507,0.00000698,-0.00000202,0.00000385,0.00003636,0.00013807,0 .00006424,-0.00040849,-0.00021820,0.00048089,0.00796938,0.03178854,0.0 0589860,-0.12331233,0.05706259,0.04348624,0.60639046,-0.00000203,0.002 27712,-0.00039939,0.00049731,-0.00001817,0.00076959,-0.00013802,0.0002 1865,-0.00014407,0.00025653,0.00019673,0.00001768,-0.00011844,0.000094 53,-0.00012309,-0.00009969,-0.00006322,0.00004976,0.00004420,-0.000018 90,0.00007172,-0.00006031,-0.00008601,-0.00001868,0.00000775,-0.000011 14,0.00002355,-0.00000463,0.00001766,-0.00000317,-0.00000239,-0.000011 33,0.00000752,-0.00000284,-0.00000014,0.00000027,-0.00004830,-0.000083 67,0.00021425,-0.00001667,0.00003460,-0.00028536,0.07347141,0.00895434 ,-0.03870919,0.00045649,-0.29610891,-0.05096985,0.03157376,0.63429094, 0.00423732,0.00128067,0.00549952,-0.00052637,0.00083249,-0.00047231,0. 00011647,-0.00014019,0.00006124,-0.00004818,0.00004800,0.00002846,-0.0 0000383,-0.00004286,-0.00003196,-0.00001206,0.00000142,0.00003079,0.00 004135,0.00000241,0.00001027,0.00000523,0.00000396,-0.00007203,-0.0000 0698,0.00000135,-0.00000221,0.00000049,0.00000740,0.00000410,0.0000006 4,0.00000181,0.00000073,0.00000480,0.00000258,-0.00000071,0.00001691,0 .00001018,-0.00006746,-0.00028847,-0.00020783,0.00044038,0.01529288,-0 .01712044,-0.00493161,0.03111660,-0.08010765,-0.09823109,-0.23965641,0 .09136640,0.28138503,-0.00190293,0.00002263,-0.00033027,-0.00018304,-0 .00034093,-0.00050209,0.00009266,-0.00003057,0.00010252,-0.00022744,-0 .00014530,-0.00003150,0.00009331,-0.00006166,0.00013957,0.00009497,0.0 0004961,-0.00007127,-0.00006019,0.00000505,-0.00005473,0.00006064,0.00 004892,0.00001129,-0.00000444,0.00000750,-0.00001626,0.00000373,-0.000 01227,0.00000472,0.00000266,0.00000993,-0.00000299,0.00000365,-0.00000 284,0.00000092,0.00003252,0.00005073,-0.00010068,0.00008460,0.00015088 ,0.00007280,-0.05299247,-0.01835843,0.02086049,0.04402035,-0.04797387, -0.02872229,-0.20299813,-0.07269673,0.05658429,0.54599243,-0.00020677, 0.00063105,-0.00024954,0.00015290,-0.00034155,0.00119540,-0.00007952,0 .00002842,-0.00024949,-0.00004108,-0.00012008,-0.00007764,0.00007045,- 0.00004371,0.00000754,0.00002250,0.00005549,-0.00008873,-0.00011429,0. 00000324,-0.00006627,-0.00005808,0.00000734,0.00015869,0.00001324,-0.0 0001003,0.00000451,-0.00000758,-0.00000737,-0.00002146,-0.00000608,0.0 0000738,-0.00001381,-0.00002116,-0.00000659,-0.00000419,0.00006928,0.0 0010643,-0.00001968,0.00024496,-0.00003477,-0.00062296,-0.01800034,-0. 00566374,0.00959881,-0.00711150,-0.05150258,-0.00857377,-0.12824498,-0 .23356429,0.03026998,0.02993144,0.70986128,0.00055866,-0.00010977,-0.0 0097549,0.00001001,-0.00004371,0.00074050,-0.00006683,0.00011108,-0.00 011025,0.00013941,0.00005969,-0.00000483,-0.00005695,0.00006459,-0.000 06147,-0.00003911,-0.00004490,0.00002398,0.00001527,-0.00000086,0.0000 1985,-0.00005162,-0.00002387,0.00000781,0.00000687,-0.00000599,0.00001 008,-0.00000373,0.00000624,-0.00000504,-0.00000290,-0.00000322,0.00000 268,-0.00000453,0.00000249,-0.00000078,-0.00000742,-0.00004680,0.00007 508,0.00012403,0.00002170,-0.00023970,0.02037377,0.00982422,-0.0154820 7,-0.02057309,0.01239050,0.02090489,0.04452778,0.00100154,-0.08749993, -0.20620053,0.10813074,0.26730178,-0.00188890,-0.00417220,0.00278998,- 0.00089082,0.00068626,0.00046101,0.00011623,-0.00024027,0.00001246,0.0 0009330,0.00014307,0.00015761,-0.00008252,0.00008205,-0.00012795,-0.00 007149,-0.00005234,0.00010770,0.00012161,0.00000996,0.00003825,-0.0000 2820,-0.00000731,-0.00009991,-0.00000183,0.00000240,-0.00000130,-0.000 00109,0.00001155,0.00000538,0.00000191,-0.00001198,0.00000018,0.000005 26,0.00000363,0.00000042,0.00002130,-0.00005627,0.00004504,0.00025137, 0.00003718,0.00021377,0.04351590,-0.00565379,-0.02032040,-0.02566978,0 .02718682,0.01537607,-0.04059772,-0.04725189,0.01536155,-0.25559433,0. 05614785,0.11104566,0.58112828,-0.00541844,0.00085340,-0.00000081,-0.0 0049866,-0.00034375,0.00044443,0.00003534,0.00006687,-0.00000962,-0.00 028734,-0.00019170,-0.00006194,0.00013922,-0.00006521,0.00014206,0.000 08947,0.00006507,-0.00011868,-0.00010624,0.00001637,-0.00007433,0.0000 4029,0.00002555,0.00004242,0.00000680,0.00000038,-0.00002001,-0.000000 05,-0.00001084,-0.00000500,0.00000165,0.00000880,-0.00001084,-0.000003 42,-0.00000557,0.00000099,0.00008539,0.00010495,-0.00007116,0.00056109 ,0.00028559,-0.00027162,-0.04677309,-0.05201804,0.01203521,0.02729297, -0.03013558,-0.01892019,-0.00770539,0.05199447,0.01346020,0.00055150,- 0.13724065,-0.01578840,0.08455377,0.67945342,0.00202916,0.00216877,0.0 0557237,0.00054005,0.00037365,-0.00098466,0.00015847,-0.00012727,0.000 16863,-0.00016833,-0.00003730,0.00002869,0.00003811,-0.00007463,0.0000 4389,0.00003396,0.00003222,-0.00001113,0.00000615,-0.00000007,-0.00001 366,0.00003622,0.00003445,-0.00005255,-0.00001014,0.00000291,-0.000002 75,0.00000148,-0.00000254,0.00000404,0.00000167,0.00000838,-0.00000110 ,0.00000315,-0.00000011,0.00000046,0.00000448,0.00004778,-0.00006967,- 0.00049150,-0.00025298,0.00014404,-0.02905208,-0.01032360,0.02065200,0 .01605344,-0.01957650,-0.01879078,0.02380491,0.03452520,0.00315499,0.0 9860852,-0.04491300,-0.12559152,-0.21238403,0.07317897,0.26284456,0.01 115811,0.00156701,-0.00271789,0.00182310,0.00036842,-0.00137468,-0.000 04595,0.00021003,0.00018722,0.00016765,0.00009942,0.00001556,-0.000085 95,0.00002782,0.00001147,-0.00000251,-0.00005394,0.00006319,0.00005037 ,-0.00000737,0.00006065,0.00007603,0.00003805,-0.00008883,-0.00001955, 0.00000410,0.00001155,0.00000958,-0.00000393,0.00001656,0.00000216,-0. 00000226,0.00001773,0.00001543,0.00000285,0.00000174,-0.00013168,-0.00 005187,0.00012040,-0.00140593,-0.00069468,0.00063546,-0.19559362,-0.11 551349,0.04084323,-0.04060831,-0.00753414,0.02442239,-0.00645195,-0.01 785866,-0.00372609,0.00947520,0.03380856,0.00657655,-0.12376495,0.0580 5271,0.04402958,0.59817413,-0.01653423,-0.02957687,0.00083591,-0.00093 487,-0.00065478,0.00328414,-0.00003638,0.00000933,-0.00019245,0.000224 97,0.00034721,0.00023070,-0.00020420,0.00020672,-0.00030956,-0.0001330 8,-0.00010597,0.00015957,0.00012353,0.00000322,0.00004045,-0.00015551, 0.00007569,-0.00008233,0.00000879,-0.00001758,0.00002564,-0.00000881,0 .00001128,-0.00001276,-0.00000357,-0.00002803,-0.00000530,-0.00001058, 0.00000612,-0.00000456,0.00007403,-0.00018746,0.00006236,-0.00003316,- 0.00049930,-0.00052535,-0.06453295,-0.21224783,0.00124044,-0.04634003, 0.04965974,0.03245495,-0.01675177,-0.06240252,-0.00323204,0.07364465,0 .00876548,-0.03815143,0.00154131,-0.30357182,-0.05235245,0.01881327,0. 64056545,-0.00953096,-0.00618648,0.00250048,-0.00116600,-0.00049974,0. 00204029,-0.00028954,-0.00009308,-0.00041914,0.00016878,-0.00010067,-0 .00020770,0.00007294,0.00006170,0.00004021,0.00001515,0.00000326,-0.00 014315,-0.00018340,0.00002389,-0.00003379,-0.00005577,-0.00020533,0.00 027814,0.00001765,0.00000668,0.00001149,-0.00000875,0.00000816,-0.0000 2174,-0.00000929,0.00000365,-0.00001206,-0.00002703,-0.00000335,-0.000 00287,0.00009817,0.00001270,0.00009563,0.00043976,-0.00036629,-0.00041 899,0.05293087,0.02733712,-0.08915603,0.01559101,0.01298182,0.00336875 ,-0.00368421,-0.00347672,-0.00478886,0.01577668,-0.01732460,-0.0041347 7,0.03151106,-0.08181928,-0.09810101,-0.23448290,0.09935434,0.28215241 ,-0.00095545,0.00121959,-0.00150387,-0.00102113,-0.00071131,0.00017562 ,-0.00000997,0.00000829,-0.00005454,-0.00005495,-0.00002534,0.00003044 ,0.00003295,-0.00001274,0.00003077,0.00002663,0.00001201,-0.00000857,- 0.00000309,0.00000391,-0.00001590,0.00001707,-0.00001200,-0.00000986,0 .00000687,0.00000393,-0.00002044,0.00000225,-0.00000382,0.00000539,0.0 0000407,0.00000124,0.00000080,0.00000840,-0.00000128,0.00000314,0.0000 0968,0.00002011,-0.00000222,0.00091345,0.00082103,-0.00002568,-0.01380 312,0.00524537,0.01016728,0.00024662,-0.00404813,0.00237463,0.00014832 ,-0.00038314,-0.00063144,0.00296645,0.00029190,0.00235693,-0.00064838, -0.00029886,0.00222388,-0.25493152,0.04489070,0.12176417,0.26785946,0. 00011764,0.00045258,0.00077692,-0.00112809,-0.00049894,-0.00032607,0.0 0008207,-0.00005472,0.00009243,-0.00004538,-0.00001209,0.00004477,0.00 001649,-0.00000590,0.00004050,0.00002776,0.00000213,0.00000821,0.00001 583,0.00000152,0.00000257,0.00006430,-0.00000626,-0.00002971,-0.000007 40,0.00001052,-0.00001281,0.00000480,-0.00000104,0.00001149,0.00000436 ,0.00000067,0.00000315,0.00001100,0.,0.00000323,-0.00000942,0.00000656 ,0.00000122,0.00067165,0.00013909,0.00006907,-0.01970956,0.00970074,0. 01157461,-0.00345465,-0.00319292,-0.00034803,-0.00022225,-0.00097909,0 .00011619,-0.00034530,-0.00475283,-0.00244705,0.02637287,-0.00162084,- 0.01485921,0.04519923,-0.07076691,-0.03059996,-0.04832798,0.06998492,- 0.00056785,-0.00044173,-0.00282147,-0.00048892,-0.00071672,0.00047097, 0.00000935,0.00010887,-0.00001631,-0.00004766,0.00000360,-0.00002660,0 .00001695,-0.00001693,0.00003147,0.00001800,0.00001497,-0.00002309,-0. 00002253,-0.00000378,-0.00001099,-0.00000052,0.00001703,0.00001302,0.0 0000077,-0.00000888,-0.00001062,-0.00000038,-0.00000384,-0.00000073,0. 00000149,-0.00000105,0.00000070,0.00000126,0.00000041,0.00000065,-0.00 000654,-0.00000644,-0.00000596,0.00035208,0.00018391,-0.00023150,0.005 03375,-0.00101516,0.00085257,0.00244224,0.00005860,0.00526536,-0.00063 046,0.00004584,-0.00060618,0.00237527,-0.00286962,0.00565182,0.0082994 7,-0.00091883,-0.00045718,0.12130229,-0.03064290,-0.10700299,-0.135229 40,0.03503306,0.10270374,0.00028621,0.00036234,0.00009364,0.00008850,0 .00000335,0.00004452,-0.00001432,0.00000880,-0.00001872,0.00000394,-0. 00001251,0.00000370,-0.00000081,0.00000327,-0.00001420,-0.00000795,-0. 00000019,0.00000128,-0.00000071,0.00000169,-0.00000093,-0.00000811,-0. 00000097,0.00000662,0.00000201,-0.00000190,0.00000090,-0.00000057,-0.0 0000054,-0.00000279,-0.00000086,-0.00000014,-0.00000130,-0.00000152,-0 .00000030,-0.00000018,0.00000269,0.00000997,-0.00000725,-0.00000405,-0 .00003751,-0.00005407,0.00230592,0.00111768,0.00297362,-0.00033701,0.0 0081873,-0.00009866,-0.00196833,0.00184542,0.00508577,-0.01307675,-0.0 2089034,0.00409155,-0.17622677,-0.13416074,0.04321296,0.00775463,0.005 86550,-0.00093269,-0.00024470,0.00000814,-0.00209872,0.18219692,-0.001 46539,-0.00030461,0.00002457,-0.00017335,0.00002233,0.00073764,-0.0000 1712,0.00001296,-0.00010353,0.00000402,-0.00001199,-0.00001911,0.00001 123,0.00000533,-0.00001520,-0.00000564,0.00000691,-0.00002190,-0.00002 776,0.00000305,-0.00001701,-0.00003797,-0.00000884,0.00004230,0.000006 03,-0.00000438,0.00000349,-0.00000425,0.00000113,-0.00000931,-0.000002 75,0.00000006,-0.00000512,-0.00000813,0.00000015,-0.00000110,0.0000347 8,0.00001473,0.00000504,0.00019868,-0.00000309,-0.00025292,0.00180997, -0.00355929,-0.00340651,0.00082977,-0.00026546,-0.00030483,0.00110638, 0.00113856,-0.00182333,0.00596373,0.00886041,-0.00191352,-0.13409714,- 0.20374797,0.03380343,-0.02076898,-0.01714481,0.00638031,0.00060450,0. 00114507,0.00085366,0.14545291,0.21366151,-0.00017472,-0.00035743,0.00 017434,0.00001720,0.00002967,0.00005121,-0.00000630,-0.00001600,-0.000 00288,-0.00001014,-0.00000725,0.00000659,-0.00000333,0.00001061,-0.000 01359,-0.00000859,-0.00000053,0.00000396,0.00000438,0.00000235,0.00000 070,-0.00000545,0.00000425,-0.00000080,0.00000151,-0.00000248,-0.00000 084,-0.00000039,-0.00000103,-0.00000146,0.00000017,-0.00000158,-0.0000 0107,-0.00000063,-0.00000098,-0.00000060,0.00000355,-0.00000103,-0.000 01877,0.00001756,-0.00004952,-0.00003326,0.00300494,-0.00288011,0.0054 0820,-0.00007247,-0.00035422,-0.00090641,0.00496075,-0.00210384,0.0040 0532,0.00979338,0.01197986,0.00103170,0.04326098,0.03385757,-0.0525699 6,-0.00668121,-0.00771192,0.00549272,-0.00192024,0.00113552,-0.0030177 2,-0.04996343,-0.03504299,0.04404971,-0.00007942,-0.00002358,-0.000570 42,-0.00003922,-0.00009933,0.00003212,-0.00000669,0.00001695,0.0000024 6,-0.00000393,-0.00000291,0.00000366,0.00000401,-0.00000031,0.00000387 ,0.00000160,0.00000195,-0.00000219,-0.00000108,-0.00000045,-0.00000163 ,0.00000247,0.00000059,-0.00000071,0.00000064,-0.00000008,-0.00000155, 0.00000032,-0.00000067,0.00000031,0.00000041,-0.00000049,-0.00000043,0 .00000037,-0.00000059,0.00000025,0.00000012,0.00000726,0.00001163,0.00 010376,0.00007124,-0.00003373,-0.00113211,-0.00036509,0.00005713,-0.00 090265,-0.00346850,0.00361847,0.00811261,-0.02058699,-0.00681962,-0.06 516956,0.04645525,0.02450860,-0.00053964,0.02629165,0.00779248,-0.0027 3628,-0.00026199,0.00502997,-0.00013517,0.00122930,0.00038166,0.000216 00,-0.00008507,-0.00215901,0.06211451,0.00002464,0.00009333,0.00008476 ,-0.00000618,0.00003638,0.00022284,-0.00000922,0.00000151,-0.00004146, -0.00000127,-0.00002318,0.00000410,0.00000904,0.00000116,-0.00001418,- 0.00000543,0.00000389,-0.00000716,-0.00000895,0.00000166,-0.00000794,- 0.00001410,-0.00000268,0.00001610,0.00000249,-0.00000057,0.00000171,-0 .00000145,0.00000062,-0.00000455,-0.00000180,0.00000077,-0.00000352,-0 .00000420,-0.00000064,-0.00000021,0.00001996,0.00002754,0.00000616,0.0 0004783,-0.00003549,-0.00010331,-0.00035032,0.00030481,0.00042975,-0.0 0418431,-0.00101254,0.00036496,0.00623774,-0.01676323,-0.00766207,0.04 643267,-0.30020278,-0.08095039,-0.00053803,-0.00195215,-0.00092169,0.0 0044969,0.00187524,-0.00138362,-0.00012286,-0.00022858,0.00000047,0.00 063249,0.00056356,0.00064123,-0.04945121,0.31747893,-0.00037236,-0.000 02930,-0.00098368,0.00006938,-0.00008858,0.00026336,-0.00003086,0.0000 4688,-0.00002910,0.00001811,0.00001413,-0.00001495,-0.00000352,0.00000 069,-0.00000279,-0.00000459,0.00000219,-0.00000735,-0.00001137,-0.0000 0104,-0.00000134,-0.00001315,-0.00000610,0.00001621,0.00000225,-0.0000 0257,0.00000365,-0.00000104,-0.00000024,-0.00000335,-0.00000106,-0.000 00178,-0.00000105,-0.00000285,-0.00000029,-0.00000053,-0.00000163,-0.0 0000669,0.00001000,0.00008746,0.00002759,-0.00012732,0.00003331,0.0005 7802,-0.00081481,0.00344862,0.00006263,0.00567306,-0.00101850,0.006245 43,0.00546231,0.02462542,-0.08100465,-0.06763686,0.00184349,-0.0147124 2,-0.00062243,0.00516594,-0.00119083,0.00412454,0.00008661,-0.00069108 ,-0.00015912,-0.00199755,0.00098812,-0.00265463,-0.02972903,0.08884646 ,0.06013631,0.00002883,-0.00024268,0.00023382,0.00003465,0.00006394,-0 .00035853,0.00002246,-0.00002926,0.00006010,-0.00001035,0.00001129,0.0 0000961,-0.00000497,0.00000027,0.00001267,0.00000505,-0.00000273,0.000 01042,0.00001454,0.00000009,0.00000792,0.00002075,0.00000831,-0.000024 00,-0.00000315,0.00000140,-0.00000363,0.00000217,-0.00000160,0.0000050 7,0.00000210,-0.00000078,0.00000295,0.00000513,-0.00000010,0.00000052, -0.00001727,-0.00001408,-0.00000551,-0.00012499,0.00000146,0.00015907, 0.00295642,0.00032399,0.00227969,-0.00110896,-0.00045436,0.00227192,-0 .25327434,0.04538644,0.12354401,-0.01320493,0.00611039,0.01013991,0.00 047329,-0.00431537,0.00265896,0.00009301,-0.00027413,-0.00062795,-0.00 028201,0.00016566,-0.00040715,-0.00073073,0.00034323,0.00050316,-0.000 00225,0.00037272,-0.00206433,0.26547414,0.00082652,0.00013985,-0.00095 999,-0.00013767,-0.00025643,0.00058454,-0.00000744,0.00005606,-0.00010 430,0.00001888,-0.00000717,-0.00001385,0.00000162,0.00000242,-0.000016 49,-0.00000780,0.00000270,-0.00001206,-0.00001606,0.00000148,-0.000012 17,-0.00003881,-0.00000745,0.00002731,0.00000478,-0.00000320,0.0000054 4,-0.00000408,0.00000148,-0.00000704,-0.00000237,0.00000035,-0.0000031 8,-0.00000755,-0.00000077,-0.00000241,0.00002207,0.00001159,0.00000443 ,0.00022822,0.00005581,-0.00024390,-0.00030853,-0.00457026,-0.00240626 ,0.02623897,-0.00173065,-0.01500311,0.04525585,-0.07047900,-0.03098525 ,-0.02054102,0.00911599,0.01197016,-0.00354920,-0.00274978,-0.00032273 ,-0.00031818,-0.00112417,0.00014377,0.00016556,0.00010707,0.00018135,- 0.00102753,0.00025386,0.00055159,0.00107133,0.00088380,0.00052742,-0.0 4815383,0.06947767,0.00028207,0.00050553,-0.00015348,0.00000180,-0.000 08587,0.00021111,0.00001367,-0.00000174,-0.00005830,-0.00000942,-0.000 02479,-0.00000068,0.00000881,0.00000378,-0.00000107,0.00000069,0.00000 939,-0.00001455,-0.00001537,0.00000428,-0.00001138,-0.00001580,0.00000 286,0.00002050,0.00000168,-0.00000100,0.00000115,-0.00000170,-0.000002 46,-0.00000412,-0.00000098,-0.00000051,-0.00000317,-0.00000510,-0.0000 0466,-0.00000168,0.00001432,0.00001440,-0.00000594,0.00002849,0.000007 86,-0.00010865,0.00212530,-0.00289605,0.00541963,0.00808456,-0.0008873 6,-0.00105395,0.12361444,-0.03085497,-0.10858234,0.00411155,-0.0021387 8,0.00094946,0.00287536,-0.00004045,0.00576233,-0.00069074,0.00022269, -0.00061526,-0.00039691,0.00018651,-0.00088629,0.00022076,-0.00015682, -0.00002538,-0.00189146,0.00087589,-0.00288805,-0.13658153,0.03486502, 0.10478360,-0.00022014,-0.00206932,-0.00264768,0.00028725,-0.00009284, 0.00025190,-0.00005122,0.00000384,0.00001653,-0.00003762,-0.00009270,0 .00007222,0.00004038,0.00002517,-0.00006360,-0.00003365,0.00000036,0.0 0000712,0.00002197,0.00000406,-0.00000541,-0.00001466,-0.00000184,-0.0 0002299,0.00000843,0.00000224,-0.00000120,-0.00000083,0.00000286,-0.00 000453,-0.00000077,-0.00000097,-0.00001043,-0.00000796,-0.00000600,-0. 00000147,-0.00003478,0.00006225,0.00001073,0.00023970,0.00000972,-0.00 032615,-0.01379571,-0.02008112,0.00483330,-0.17398041,-0.13199257,0.04 461179,0.00785488,0.00572275,-0.00104478,0.00235991,0.00115458,0.00281 744,-0.00035673,0.00086257,-0.00011632,-0.00222345,0.00185459,0.004890 75,-0.00062594,-0.00110022,0.00028159,-0.00020359,-0.00002639,-0.00047 033,0.00022308,0.00034138,0.00001859,-0.00025329,0.00000057,-0.0019881 8,0.18064190,0.00184416,0.00093476,0.00070039,0.00016655,0.00010430,-0 .00060056,0.00000221,-0.00005046,0.00009786,-0.00001393,-0.00010567,-0 .00008737,0.00001590,-0.00002749,0.00003532,0.00001443,0.00000988,0.00 000977,0.00001590,-0.00000023,0.00000028,0.00002316,0.00001249,-0.0000 2297,-0.00000167,0.00000233,-0.00000498,0.00000354,-0.00000115,0.00000 568,0.00000118,0.00000249,0.00000275,0.00000685,-0.00000100,0.00000233 ,-0.00010831,-0.00005397,-0.00030982,-0.00014960,-0.00000176,0.0002014 4,0.00462667,0.00667453,-0.00180288,-0.13226387,-0.20128926,0.03502067 ,-0.02114600,-0.01704980,0.00658004,0.00190579,-0.00377457,-0.00341825 ,0.00068994,-0.00025914,-0.00021590,0.00115425,0.00108273,-0.00171597, 0.00029832,0.00025777,-0.00017524,-0.00003108,-0.00005111,0.00024902,- 0.00101510,-0.00093019,0.00033687,0.00063738,0.00110241,0.00079121,0.1 4378369,0.21283347,-0.00109998,0.00106247,-0.00307031,0.00048120,-0.00 049681,0.00021695,-0.00000862,0.00008726,0.00002110,0.00012568,0.00020 854,-0.00022652,-0.00010013,-0.00000007,0.00008211,0.00001961,-0.00002 110,0.00001615,-0.00000266,-0.00000962,0.00003532,-0.00003700,-0.00003 003,-0.00000142,-0.00000299,-0.00000605,0.00002340,-0.00000191,-0.0000 0005,0.00000726,0.00000203,-0.00001229,0.00001858,0.00000561,0.0000069 5,-0.00000082,-0.00019057,-0.00039657,-0.00052072,-0.00004073,0.000102 19,-0.00015438,0.00962926,0.01136915,0.00091420,0.04469643,0.03503065, -0.05264210,-0.00686427,-0.00745728,0.00551831,0.00297623,-0.00300144, 0.00498886,-0.00017006,-0.00032007,-0.00089448,0.00475337,-0.00215063, 0.00344049,0.00056512,0.00055361,0.00020270,-0.00047031,0.00022792,-0. 00080356,-0.00028137,-0.00041286,0.00017248,-0.00182868,0.00109764,-0. 00281276,-0.05138960,-0.03555656,0.04525595,-0.16913033,0.03618916,-0. 02070079,-0.00483023,0.00336989,-0.00378504,0.00064820,0.00051120,0.00 021395,-0.00108402,-0.00043089,0.00035363,0.00033801,0.00035481,-0.000 57070,-0.00021045,0.00002370,-0.00017912,-0.00005926,0.00004518,-0.000 19518,-0.00032334,-0.00006768,0.00018344,0.00005779,0.00002628,-0.0000 3863,-0.00003520,0.00001399,-0.00008221,-0.00001289,-0.00000661,-0.000 11218,-0.00008421,-0.00000287,0.00000063,0.00100741,0.00027819,-0.0003 3467,0.00339672,-0.00221608,0.00153721,-0.01791371,0.01847226,-0.00882 688,0.00151606,0.00229954,-0.00105492,0.00049091,-0.00000493,0.0015731 1,0.00018647,0.00048372,-0.00022017,0.00041465,0.00089036,0.00133643,- 0.00130522,-0.00221556,0.00186550,0.00044603,0.00036463,-0.00109881,0. 00000718,0.00031924,-0.00006731,-0.00006291,0.00017620,-0.00020501,-0. 00015086,0.00031781,0.00022448,-0.00007468,-0.00028589,-0.00099097,0.2 6795291,0.03881371,-0.07191341,0.00736759,0.00253109,0.00167999,0.0031 6335,-0.00017720,0.00012747,0.00007819,-0.00024196,-0.00003873,0.00001 021,0.00005547,-0.00003782,-0.00003930,-0.00003612,-0.00002137,0.00004 481,0.00013135,-0.00002332,0.00001805,0.00006688,0.00015672,-0.0002253 4,-0.00000664,-0.00000307,-0.00001001,0.00001056,-0.00000988,0.0000145 8,0.00000652,0.00001716,0.00000098,0.00001398,-0.00000590,0.00000205,0 .00015847,0.00002909,-0.00003686,-0.00047218,0.00010939,-0.00090039,0. 03844923,-0.01764951,0.01466216,-0.00244818,-0.00268844,0.00243245,-0. 00058887,-0.00158433,-0.00240283,0.00156017,-0.00056481,-0.00070770,-0 .00022230,0.00156625,-0.00065495,0.00091981,0.00074021,0.00022887,0.00 025842,0.00006580,0.00013999,-0.00010919,-0.00017102,0.00014213,0.0001 1798,-0.00017149,0.00006413,0.00011745,-0.00038536,-0.00041977,0.00061 215,0.00013213,0.00055494,-0.09599634,0.09345483,-0.05445864,0.0226650 4,-0.10437094,-0.03870367,0.01600608,-0.03138976,0.00391218,-0.0005608 4,-0.00686446,0.00085044,0.00026074,-0.00022556,-0.00014266,0.00026214 ,-0.00021531,-0.00015097,-0.00000930,-0.00023573,-0.00002982,0.0004754 4,-0.00062037,-0.00251231,-0.00053548,-0.00049501,0.00011835,-0.000107 76,0.00004636,-0.00020884,0.00009616,-0.00025735,-0.00007071,-0.000042 11,-0.00007879,-0.00017751,-0.00000772,-0.00004969,0.00041255,-0.00008 383,0.00025176,-0.00531100,0.00002577,0.00116885,0.00140589,0.00268688 ,0.00492733,0.00050500,0.00048794,-0.00066685,-0.00043633,0.00003388,- 0.00008710,-0.00002346,0.00016099,-0.00003053,0.00008312,0.00028952,-0 .00013168,0.00002498,-0.00004542,0.00143939,0.00012228,-0.00036480,0.0 0006559,-0.00003511,0.00020680,-0.00004841,0.00000904,0.00004326,0.000 06881,-0.00000874,0.00012675,0.00016323,0.00002699,-0.00036336,0.00005 491,0.00440184,0.01394307,0.63173584,-0.00338536,0.00080744,-0.0420381 8,-0.00722308,0.00208392,-0.00111874,0.00072196,-0.00003408,-0.0013653 9,0.00021601,0.00010191,-0.00007799,-0.00002333,-0.00002520,0.00006411 ,0.00003405,0.00000545,-0.00002022,0.00002538,0.00007181,-0.00011892,- 0.00036035,-0.00010896,-0.00011927,0.00002440,-0.00000902,-0.00001976, -0.00003254,0.00001554,-0.00002673,-0.00000487,-0.00000164,0.00000173, -0.00001068,-0.00000040,-0.00000495,-0.00002337,-0.00002335,0.00007364 ,0.00156542,-0.00054364,0.00203279,0.00076848,0.00005112,0.00021038,-0 .00004796,-0.00016805,0.00006770,-0.00006764,0.00021469,0.00004393,-0. 00019984,-0.00019698,0.00004074,0.00018097,-0.00021046,-0.00025853,0.0 0019252,0.00038242,0.00015774,0.00003569,-0.00002288,0.00009050,-0.000 01498,-0.00001960,-0.00000005,0.00000177,-0.00002995,0.00001224,0.0000 2404,-0.00001695,-0.00001652,-0.00010894,-0.00002697,0.00002960,-0.044 56896,0.02187404,0.09626303,0.05194181,0.00042900,-0.00201961,0.017953 28,0.00283691,-0.00088046,0.00137632,-0.00039112,0.00048668,0.00053924 ,0.00003949,-0.00002092,-0.00008139,0.00001689,-0.00007314,0.00002725, 0.00002036,0.00000847,0.00000995,-0.00000110,-0.00008214,0.00002103,0. 00015688,0.00001015,0.00004684,-0.00001051,0.00002942,0.00001125,0.000 01260,-0.00000490,0.00001540,0.00000142,0.00001500,0.00000896,0.000008 26,0.00000283,0.00000188,-0.00002337,0.00005511,0.00004205,-0.00021610 ,0.00039431,-0.00037133,-0.00061931,0.00092472,0.00068868,0.00065635,0 .00019155,-0.00043443,-0.00003340,0.00010097,0.00006632,-0.00007152,0. 00013667,0.00013668,0.00001057,-0.00008088,-0.00007692,-0.00066532,-0. 00044272,0.00005200,0.00006699,-0.00001294,0.00007215,0.00002549,0.000 07259,0.00001536,-0.00001526,0.00003783,0.00000559,-0.00005082,0.00006 982,0.00004157,-0.00008258,-0.00005172,0.00002110,0.02112187,-0.013249 03,-0.05373581,-0.02359958,0.01390010,0.00461026,-0.00216048,-0.018015 61,-0.00197369,0.00029810,-0.00166294,0.00048691,0.00021122,-0.0001818 0,0.00016113,0.00004541,-0.00001164,-0.00006441,-0.00003099,0.00005661 ,0.00002381,-0.00000937,0.00002994,0.00005698,0.00000745,-0.00002119,- 0.00017426,-0.00001283,-0.00009895,-0.00001279,-0.00000030,0.00001000, -0.00001112,-0.00000119,0.00000108,-0.00000133,-0.00000070,0.00001328, 0.00000730,0.00000101,-0.00000093,-0.00011914,-0.00004155,0.00003498,- 0.00136770,0.00025709,0.00106549,0.00131295,0.00028170,0.00190451,-0.0 0010844,-0.00025020,0.00018652,-0.00013651,-0.00005446,-0.00036697,0.0 0013564,-0.00016061,-0.00009608,-0.00013407,0.00011153,-0.00009291,0.0 0025413,0.00001644,-0.00000942,0.00004584,0.00007022,0.00007761,-0.000 01733,-0.00007130,0.00000098,0.00003376,-0.00004334,0.00003470,0.00004 272,-0.00005875,-0.00004005,0.00008586,0.00005303,0.00016523,0.0493710 0,-0.03164131,-0.49639825,-0.05361116,0.03409338,0.51229620,-0.1886109 0,-0.11717192,0.04885327,-0.00443256,-0.00312362,0.00509214,-0.0002176 8,0.00008546,0.00089736,-0.00193835,0.00000113,-0.00200188,0.00013015, 0.00049079,-0.00017231,-0.00008544,0.00004924,-0.00009838,-0.00005739, -0.00002034,0.00000811,0.00002676,0.00000815,0.00008050,-0.00001719,0. 00004332,0.00001677,0.00001011,-0.00000697,0.00000462,0.00001363,-0.00 008133,-0.00005852,-0.00000728,-0.00001903,0.00000147,-0.00046952,-0.0 0008458,-0.00257044,0.00099821,-0.00047394,0.00038061,0.00405440,0.002 10530,0.00041306,0.00061479,0.00235568,0.00010489,-0.00008701,-0.00020 109,-0.00026110,0.00014449,0.00002169,-0.00010630,0.00003909,0.0003233 0,-0.00009310,0.00031495,0.00100707,0.00066829,-0.00000851,0.00001743, -0.00000773,-0.00002225,0.00005506,-0.00002399,0.00002928,-0.00001755, 0.00004542,0.00001151,-0.00001514,0.00000574,0.00034686,-0.00014751,0. 00019572,-0.03661608,-0.00539830,-0.00586591,0.00033942,0.00037692,0.0 0110365,0.22549650,-0.11411497,-0.13525795,0.03846434,0.00197394,0.002 17131,-0.00161785,-0.00039794,-0.00057058,0.00064040,-0.00117275,-0.00 008576,-0.00007025,0.00023858,0.00027359,-0.00024646,-0.00005019,0.000 04266,-0.00012717,-0.00013862,0.00002094,-0.00001364,0.00025260,-0.000 02038,0.00010648,-0.00000295,0.00002871,-0.00003107,0.00001776,0.00000 350,0.00000230,0.00001086,-0.00002295,-0.00006060,-0.00001433,-0.00001 623,0.00000604,0.00038278,0.00058560,-0.00055764,0.00020880,-0.0007235 8,-0.00050300,-0.02348796,-0.02214569,0.00799975,-0.00179431,0.0014939 7,0.00138402,0.00012699,-0.00009477,-0.00032692,0.00024522,0.00025120, -0.00006377,-0.00162650,-0.00044722,0.00053606,0.00275759,-0.00457765, -0.00282317,0.00003560,0.00025860,0.00010719,0.00011718,-0.00048963,-0 .00008826,0.00011413,0.00001251,-0.00001059,-0.00000424,0.00003188,-0. 00001577,0.00110377,0.00049824,-0.00045101,0.01596880,0.01043844,-0.00 191402,-0.00057062,0.00048227,-0.00090921,0.11982079,0.14785894,0.0529 2373,0.04263545,-0.06938689,0.02592131,0.02074738,-0.00143444,-0.00109 762,-0.00231027,0.00022085,-0.00032428,0.00022054,-0.00158488,-0.00043 600,0.00022583,0.00018925,0.00003518,-0.00002734,0.00008279,-0.0001846 1,0.00006256,0.00020578,0.00015934,-0.00001236,0.00025601,-0.00000192, -0.00007977,0.00012000,0.00001465,0.00000352,0.00001208,-0.00000021,-0 .00006676,0.00003942,0.00000591,0.00000189,-0.00001603,-0.00203518,-0. 00025746,-0.00010597,0.00195628,-0.00390591,-0.00780982,-0.00717783,-0 .00949779,0.00414533,-0.00096531,-0.00047047,0.00035418,-0.00015067,0. 00022743,0.00013929,-0.00012323,-0.00010627,0.00016082,-0.00025086,-0. 00039928,0.00001146,0.00124833,-0.00131772,0.00008322,-0.00013382,-0.0 0004457,-0.00005945,-0.00002206,-0.00010878,-0.00012606,0.00000573,0.0 0001860,-0.00001811,-0.00003246,0.00006605,-0.00004391,0.00016785,0.00 018719,-0.00000693,-0.02259862,-0.00582908,0.00224373,-0.00029171,-0.0 0054639,0.00111962,-0.04661194,-0.03941619,0.07120866\\-0.00003927,0.0 0002054,0.00000437,0.00002284,0.00001406,-0.00002294,-0.00000233,-0.00 000467,0.00000109,0.00000385,-0.00000289,0.00000315,-0.00000072,-0.000 00633,0.00000288,-0.00000015,-0.00000579,0.00000313,-0.00000371,-0.000 00268,0.00000155,0.00000063,0.00000042,-0.00000015,-0.00000203,0.00000 210,-0.00000193,-0.00000483,-0.00000250,0.00000053,-0.00000271,-0.0000 0788,0.00000368,0.00000200,-0.00000846,0.00000423,0.00000636,-0.000004 16,0.00000237,-0.00001185,0.00000250,0.00000650,0.00004208,-0.00000005 ,-0.00001218,-0.00002173,0.00001692,0.00001348,-0.00000942,-0.00002809 ,-0.00000269,0.00002323,0.00000961,-0.00001354,-0.00002680,0.00002814, 0.00001576,-0.00001601,-0.00002973,-0.00000757,0.00000057,0.00000458,- 0.00000183,-0.00000378,0.00000218,-0.00000644,-0.00000798,-0.00000027, -0.00000033,-0.00000156,-0.00000301,0.00000204,0.00000564,-0.00000060, 0.00000346,0.00003234,-0.00000207,0.00000416,0.00000482,0.00000649,-0. 00000208,0.00001053,0.00000163,-0.00000070\\\@ The archive entry for this job was punched. HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 10 hours 4 minutes 48.2 seconds. Elapsed time: 0 days 0 hours 50 minutes 27.9 seconds. File lengths (MBytes): RWF= 663 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 07:24:21 2021.