Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/630962/Gau-1805.inp" -scrdir="/scratch/webmo-13362/630962/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1806. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connec tivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C14H12O2 benzoin E (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 1.55077 B2 1.49812 B3 1.4045 B4 1.39447 B5 1.39627 B6 1.39806 B7 1.4048 B8 1.08516 B9 1.08666 B10 1.0869 B11 1.08656 B12 1.0842 B13 1.22152 B14 1.51257 B15 1.39949 B16 1.3957 B17 1.39482 B18 1.39688 B19 1.40309 B20 1.08564 B21 1.08675 B22 1.08676 B23 1.08674 B24 1.08779 B25 1.43945 B26 0.97098 B27 1.09416 A1 117.92772 A2 123.26734 A3 120.14613 A4 120.21699 A5 119.97588 A6 119.18976 A7 118.29132 A8 119.95303 A9 120.03201 A10 119.70223 A11 119.62264 A12 121.25537 A13 114.77878 A14 119.67717 A15 120.91043 A16 119.93281 A17 119.6764 A18 118.69279 A19 120.02236 A20 119.6567 A21 120.12848 A22 120.2338 A23 119.44268 A24 107.55224 A25 107.2509 A26 108.18401 D1 9.37249 D2 -179.0509 D3 0.21045 D4 -0.48509 D5 0.39049 D6 179.54402 D7 -179.5517 D8 179.95516 D9 -179.51177 D10 177.87938 D11 178.85782 D12 164.51936 D13 -124.67 D14 -177.39541 D15 0.25791 D16 -0.24925 D17 0.05592 D18 178.03494 D19 179.82453 D20 179.80549 D21 -179.96114 D22 179.79891 D23 -69.17138 D24 -74.82638 D25 42.98344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 estimate D2E/DX2 ! ! R2 R(1,15) 1.5126 estimate D2E/DX2 ! ! R3 R(1,26) 1.4394 estimate D2E/DX2 ! ! R4 R(1,28) 1.0942 estimate D2E/DX2 ! ! R5 R(2,3) 1.4981 estimate D2E/DX2 ! ! R6 R(2,14) 1.2215 estimate D2E/DX2 ! ! R7 R(3,4) 1.4045 estimate D2E/DX2 ! ! R8 R(3,8) 1.4048 estimate D2E/DX2 ! ! R9 R(4,5) 1.3945 estimate D2E/DX2 ! ! R10 R(4,13) 1.0842 estimate D2E/DX2 ! ! R11 R(5,6) 1.3963 estimate D2E/DX2 ! ! R12 R(5,12) 1.0866 estimate D2E/DX2 ! ! R13 R(6,7) 1.3981 estimate D2E/DX2 ! ! R14 R(6,11) 1.0869 estimate D2E/DX2 ! ! R15 R(7,8) 1.3912 estimate D2E/DX2 ! ! R16 R(7,10) 1.0867 estimate D2E/DX2 ! ! R17 R(8,9) 1.0852 estimate D2E/DX2 ! ! R18 R(15,16) 1.3995 estimate D2E/DX2 ! ! R19 R(15,20) 1.4031 estimate D2E/DX2 ! ! R20 R(16,17) 1.3957 estimate D2E/DX2 ! ! R21 R(16,25) 1.0878 estimate D2E/DX2 ! ! R22 R(17,18) 1.3948 estimate D2E/DX2 ! ! R23 R(17,24) 1.0867 estimate D2E/DX2 ! ! R24 R(18,19) 1.3969 estimate D2E/DX2 ! ! R25 R(18,23) 1.0868 estimate D2E/DX2 ! ! R26 R(19,20) 1.394 estimate D2E/DX2 ! ! R27 R(19,22) 1.0867 estimate D2E/DX2 ! ! R28 R(20,21) 1.0856 estimate D2E/DX2 ! ! R29 R(26,27) 0.971 estimate D2E/DX2 ! ! A1 A(2,1,15) 114.7788 estimate D2E/DX2 ! ! A2 A(2,1,26) 107.5522 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.184 estimate D2E/DX2 ! ! A4 A(15,1,26) 112.7183 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.6853 estimate D2E/DX2 ! ! A6 A(26,1,28) 104.3287 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.9277 estimate D2E/DX2 ! ! A8 A(1,2,14) 121.2554 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.8069 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.2673 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.5407 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.1898 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.1461 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.19 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.6226 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.217 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7022 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0802 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9759 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.9918 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.032 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.9395 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.1074 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.953 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.5273 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.2913 estimate D2E/DX2 ! ! A27 A(7,8,9) 121.1808 estimate D2E/DX2 ! ! A28 A(1,15,16) 119.6772 estimate D2E/DX2 ! ! A29 A(1,15,20) 121.5793 estimate D2E/DX2 ! ! A30 A(16,15,20) 118.6928 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.9104 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.4427 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.6464 estimate D2E/DX2 ! ! A34 A(16,17,18) 119.9328 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.8328 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.2338 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.6764 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.195 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.1285 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.2764 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0644 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.6567 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.5095 estimate D2E/DX2 ! ! A44 A(15,20,21) 120.0224 estimate D2E/DX2 ! ! A45 A(19,20,21) 119.4493 estimate D2E/DX2 ! ! A46 A(1,26,27) 107.2509 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 164.5194 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -16.6228 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -69.1714 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 109.6864 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 42.9834 estimate D2E/DX2 ! ! D6 D(28,1,2,14) -138.1587 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -124.67 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 57.9544 estimate D2E/DX2 ! ! D9 D(26,1,15,16) 111.7318 estimate D2E/DX2 ! ! D10 D(26,1,15,20) -65.6438 estimate D2E/DX2 ! ! D11 D(28,1,15,16) -3.4078 estimate D2E/DX2 ! ! D12 D(28,1,15,20) 179.2166 estimate D2E/DX2 ! ! D13 D(2,1,26,27) -74.8264 estimate D2E/DX2 ! ! D14 D(15,1,26,27) 52.6898 estimate D2E/DX2 ! ! D15 D(28,1,26,27) 170.4267 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 9.3725 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -170.0775 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -169.4907 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 11.0593 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -179.0509 estimate D2E/DX2 ! ! D21 D(2,3,4,13) 3.2935 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.3905 estimate D2E/DX2 ! ! D23 D(8,3,4,13) -177.2651 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 178.7474 estimate D2E/DX2 ! ! D25 D(2,3,8,9) -0.9827 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -0.7258 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 179.544 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.2104 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -179.5118 estimate D2E/DX2 ! ! D30 D(13,4,5,6) 177.8794 estimate D2E/DX2 ! ! D31 D(13,4,5,12) -1.8428 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.4851 estimate D2E/DX2 ! ! D33 D(4,5,6,11) 179.7112 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 179.2361 estimate D2E/DX2 ! ! D35 D(12,5,6,11) -0.5677 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 0.1515 estimate D2E/DX2 ! ! D37 D(5,6,7,10) -179.8395 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 179.9552 estimate D2E/DX2 ! ! D39 D(11,6,7,10) -0.0359 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.4573 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.8204 estimate D2E/DX2 ! ! D42 D(10,7,8,3) -179.5517 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.1706 estimate D2E/DX2 ! ! D44 D(1,15,16,17) -177.3954 estimate D2E/DX2 ! ! D45 D(1,15,16,25) 2.3476 estimate D2E/DX2 ! ! D46 D(20,15,16,17) 0.0559 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.7989 estimate D2E/DX2 ! ! D48 D(1,15,20,19) 177.0212 estimate D2E/DX2 ! ! D49 D(1,15,20,21) -4.5644 estimate D2E/DX2 ! ! D50 D(16,15,20,19) -0.3795 estimate D2E/DX2 ! ! D51 D(16,15,20,21) 178.0349 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.2579 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.971 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.4846 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.2285 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -0.2492 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.8728 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.9611 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.1609 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.0726 estimate D2E/DX2 ! ! D61 D(17,18,19,22) -179.5038 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.8055 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.3743 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.391 estimate D2E/DX2 ! ! D65 D(18,19,20,21) -178.0325 estimate D2E/DX2 ! ! D66 D(22,19,20,15) 179.8245 estimate D2E/DX2 ! ! D67 D(22,19,20,21) 1.401 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 1.550773 3 6 0 1.323643 0.000000 2.252426 4 6 0 2.547015 0.191242 1.589548 5 6 0 3.743610 0.159185 2.304858 6 6 0 3.732867 -0.067428 3.682574 7 6 0 2.518780 -0.252956 4.350519 8 6 0 1.322880 -0.214638 3.640730 9 1 0 0.368994 -0.353199 4.139212 10 1 0 2.507765 -0.426874 5.423119 11 1 0 4.668023 -0.096341 4.235741 12 1 0 4.685358 0.315937 1.786052 13 1 0 2.563802 0.402179 0.526202 14 8 0 -1.044025 0.020815 2.184562 15 6 0 -1.323491 -0.366555 -0.633943 16 6 0 -1.383485 -1.420835 -1.552341 17 6 0 -2.579906 -1.746235 -2.193180 18 6 0 -3.735297 -1.012452 -1.924534 19 6 0 -3.687727 0.042185 -1.009796 20 6 0 -2.493011 0.360856 -0.366060 21 1 0 -2.478505 1.162272 0.366158 22 1 0 -4.585975 0.612920 -0.789714 23 1 0 -4.668704 -1.260821 -2.422647 24 1 0 -2.606482 -2.568130 -2.903662 25 1 0 -0.483307 -1.990817 -1.771635 26 8 0 0.488000 1.282737 -0.434101 27 1 0 -0.224835 1.925980 -0.289524 28 1 0 0.760459 -0.708729 -0.341454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550773 0.000000 3 C 2.612557 1.498115 0.000000 4 C 3.008408 2.554479 1.404499 0.000000 5 C 4.399128 3.822120 2.425763 1.394466 0.000000 6 C 5.244063 4.299235 2.802540 2.419486 1.396270 7 C 5.033414 3.774496 2.427825 2.796618 2.419669 8 C 3.879561 2.482741 1.404798 2.422930 2.790023 9 H 4.170609 2.638357 2.143844 3.397201 3.874973 10 H 5.990102 4.633160 3.411401 3.883281 3.405044 11 H 6.304064 5.385979 3.889434 3.403486 2.155955 12 H 5.024179 4.701888 3.408584 2.150970 1.086563 13 H 2.647964 2.790085 2.163236 1.084196 2.148164 14 O 2.421308 1.221520 2.368732 3.643988 4.791144 15 C 1.512572 2.580498 3.933549 4.498429 5.881195 16 C 2.518445 3.682678 4.880939 5.283852 6.607689 17 C 3.809894 4.870568 6.168504 6.659442 7.990609 18 C 4.322191 5.201467 6.638142 7.298294 8.671478 19 C 3.823715 4.489724 5.979775 6.756539 8.137898 20 C 2.545451 3.165370 4.642578 5.408792 6.787482 21 H 2.761872 2.982813 4.400592 5.262645 6.593895 22 H 4.693665 5.185047 6.674869 7.531152 8.897429 23 H 5.408853 6.258956 7.704168 8.382887 9.753602 24 H 4.671220 5.764636 6.973264 7.373032 8.653935 25 H 2.708437 3.903246 4.839575 5.024121 6.253570 26 O 1.439445 2.413148 3.092110 3.086432 4.400371 27 H 1.960555 2.673321 3.545235 3.771390 5.059737 28 H 1.094160 2.158962 2.747305 2.780377 4.081107 6 7 8 9 10 6 C 0.000000 7 C 1.398063 0.000000 8 C 2.414842 1.391203 0.000000 9 H 3.406732 2.162470 1.085164 0.000000 10 H 2.158604 1.086664 2.150792 2.495633 0.000000 11 H 1.086897 2.157996 3.399708 4.307776 2.487133 12 H 2.156618 3.405024 3.876544 4.961461 4.303711 13 H 3.398518 3.880288 3.408905 4.294370 4.966917 14 O 5.007047 4.178504 2.788924 2.440731 4.827410 15 C 6.654964 6.294507 5.029829 5.064355 7.167297 16 C 7.443998 7.171846 5.978905 6.050191 8.049026 17 C 8.786011 8.428908 7.184151 7.122904 9.253817 18 C 9.386490 8.891940 7.562659 7.351792 9.659540 19 C 8.780408 8.206145 6.841018 6.567009 8.943519 20 C 7.438845 6.909481 5.562965 5.385018 7.690440 21 H 7.147861 6.546057 5.202809 4.963954 7.277439 22 H 9.469286 8.811883 7.431571 7.055454 9.486918 23 H 10.453914 9.927311 8.588254 8.322270 10.665515 24 H 9.477308 9.178861 7.987983 7.959991 10.003788 25 H 7.157091 7.036581 5.975853 6.192441 7.947133 26 O 5.412866 5.419872 4.420792 4.858564 6.427227 27 H 5.951020 5.814223 4.735458 5.016074 6.755540 28 H 5.043737 5.031306 4.051941 4.511764 6.030159 11 12 13 14 15 11 H 0.000000 12 H 2.484200 0.000000 13 H 4.293827 2.468939 0.000000 14 O 6.070300 5.750802 3.988986 0.000000 15 C 7.725611 6.513711 4.128914 2.858693 0.000000 16 C 8.478026 7.140875 4.819211 4.019705 1.399486 17 C 9.827800 8.536445 6.202294 4.964476 2.431732 18 C 10.459638 9.297338 6.905500 5.019488 2.810626 19 C 9.866783 8.831775 6.447519 4.146510 2.428569 20 C 8.524435 7.494169 5.135094 2.953110 1.403091 21 H 8.223785 7.352095 5.101785 2.582102 2.161382 22 H 10.554370 9.627065 7.272919 4.662866 3.409903 23 H 11.526691 10.377754 7.985638 6.000606 3.897387 24 H 10.488052 9.136858 6.878847 5.918947 3.412422 25 H 8.137187 6.685308 4.504593 4.473541 2.153713 26 O 6.417311 4.845781 2.450820 3.285870 2.457966 27 H 6.964759 5.568684 3.280834 3.228286 2.565421 28 H 6.049363 4.580508 2.288883 3.188911 2.132013 16 17 18 19 20 16 C 0.000000 17 C 1.395702 0.000000 18 C 2.415848 1.394824 0.000000 19 C 2.782861 2.413734 1.396879 0.000000 20 C 2.410961 2.790296 2.420350 1.394021 0.000000 21 H 3.398845 3.875553 3.399444 2.147105 1.085643 22 H 3.869587 3.399947 2.157152 1.086749 2.150237 23 H 3.402308 2.156701 1.086763 2.157844 3.404854 24 H 2.153619 1.086740 2.157093 3.401407 3.877017 25 H 1.087791 2.152498 3.399413 3.870634 3.397781 26 O 3.473071 4.656294 5.032446 4.393983 3.121044 27 H 3.760100 4.759772 4.861171 4.007380 2.756826 28 H 2.563170 3.957695 4.776003 4.560363 3.424862 21 22 23 24 25 21 H 0.000000 22 H 2.465615 0.000000 23 H 4.294856 2.486809 0.000000 24 H 4.962258 4.301889 2.488613 0.000000 25 H 4.300342 4.957368 4.298169 2.474398 0.000000 26 O 3.074911 5.130335 6.084045 5.523018 3.667232 27 H 2.468238 4.581906 5.869743 5.718652 4.195803 28 H 3.806868 5.525581 5.840546 4.621534 2.288258 26 27 28 26 O 0.000000 27 H 0.970977 0.000000 28 H 2.012152 2.813395 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 0.481125 -0.646400 0.236016 2 6 0 -0.507619 0.540271 0.097840 3 6 0 -1.966869 0.226422 -0.030368 4 6 0 -2.497679 -1.060159 0.158227 5 6 0 -3.865458 -1.283067 0.003217 6 6 0 -4.714068 -0.230182 -0.344437 7 6 0 -4.194131 1.054518 -0.528260 8 6 0 -2.830999 1.281432 -0.367549 9 1 0 -2.406406 2.270927 -0.502463 10 1 0 -4.853015 1.876021 -0.796295 11 1 0 -5.778904 -0.409011 -0.468898 12 1 0 -4.269547 -2.279649 0.158641 13 1 0 -1.852633 -1.876941 0.461976 14 8 0 -0.115566 1.697054 0.113888 15 6 0 1.932000 -0.294206 -0.006460 16 6 0 2.663833 -0.996868 -0.970435 17 6 0 4.018044 -0.730124 -1.177662 18 6 0 4.660135 0.244831 -0.414303 19 6 0 3.940100 0.952692 0.550970 20 6 0 2.585986 0.689014 0.751330 21 1 0 2.031717 1.269224 1.482605 22 1 0 4.432106 1.719261 1.143697 23 1 0 5.714943 0.454551 -0.570671 24 1 0 4.569632 -1.286690 -1.930648 25 1 0 2.169778 -1.764048 -1.562579 26 8 0 0.262663 -1.245452 1.526525 27 1 0 0.654160 -0.653189 2.188908 28 1 0 0.184983 -1.422315 -0.476333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6031620 0.2523831 0.2390342 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 985.9547981271 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= 1.56D-06 NBF= 504 NBsUse= 502 1.00D-06 EigRej= 9.66D-07 NBFU= 502 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= 14546412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2193. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 2193 330. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2193. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2114 1507. Error on total polarization charges = 0.01861 SCF Done: E(RB3LYP) = -691.366721462 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14887 -19.13145 -10.27819 -10.24698 -10.19779 Alpha occ. eigenvalues -- -10.19317 -10.19302 -10.19201 -10.19015 -10.18777 Alpha occ. eigenvalues -- -10.18758 -10.18438 -10.18363 -10.18285 -10.18219 Alpha occ. eigenvalues -- -10.18196 -1.06598 -1.04248 -0.87369 -0.86828 Alpha occ. eigenvalues -- -0.78758 -0.77391 -0.76271 -0.75662 -0.71262 Alpha occ. eigenvalues -- -0.64598 -0.62250 -0.61834 -0.60196 -0.56943 Alpha occ. eigenvalues -- -0.54869 -0.52926 -0.49620 -0.48861 -0.48411 Alpha occ. eigenvalues -- -0.46818 -0.45722 -0.45006 -0.44369 -0.44055 Alpha occ. eigenvalues -- -0.43387 -0.42880 -0.40742 -0.39188 -0.37653 Alpha occ. eigenvalues -- -0.37350 -0.37225 -0.35958 -0.35555 -0.35189 Alpha occ. eigenvalues -- -0.32698 -0.27359 -0.27170 -0.26956 -0.26339 Alpha occ. eigenvalues -- -0.25996 Alpha virt. eigenvalues -- -0.08094 -0.03101 -0.02730 -0.02346 -0.00119 Alpha virt. eigenvalues -- 0.00795 0.00985 0.01927 0.02423 0.02719 Alpha virt. eigenvalues -- 0.03667 0.04371 0.04476 0.04817 0.04984 Alpha virt. eigenvalues -- 0.05720 0.06117 0.06499 0.07398 0.07921 Alpha virt. eigenvalues -- 0.08311 0.09020 0.09292 0.10315 0.10875 Alpha virt. eigenvalues -- 0.11064 0.11870 0.12015 0.12458 0.12826 Alpha virt. eigenvalues -- 0.13390 0.13572 0.13880 0.14257 0.14637 Alpha virt. eigenvalues -- 0.14854 0.14968 0.15468 0.16114 0.16555 Alpha virt. eigenvalues -- 0.16961 0.17069 0.17565 0.17808 0.18676 Alpha virt. eigenvalues -- 0.18929 0.19258 0.19699 0.20041 0.20340 Alpha virt. eigenvalues -- 0.20409 0.20932 0.21081 0.21202 0.21469 Alpha virt. eigenvalues -- 0.22064 0.22265 0.22433 0.22915 0.23215 Alpha virt. eigenvalues -- 0.23469 0.24017 0.24460 0.24558 0.25196 Alpha virt. eigenvalues -- 0.25483 0.25739 0.26501 0.26811 0.27538 Alpha virt. eigenvalues -- 0.27739 0.28478 0.28628 0.29221 0.29554 Alpha virt. eigenvalues -- 0.30025 0.30640 0.31361 0.31838 0.32247 Alpha virt. eigenvalues -- 0.32605 0.33395 0.34122 0.34301 0.35150 Alpha virt. eigenvalues -- 0.36193 0.37005 0.37782 0.38308 0.39478 Alpha virt. eigenvalues -- 0.40367 0.41967 0.43104 0.43970 0.46079 Alpha virt. eigenvalues -- 0.47403 0.48097 0.49363 0.49589 0.49732 Alpha virt. eigenvalues -- 0.50160 0.50806 0.50880 0.51130 0.51935 Alpha virt. eigenvalues -- 0.52552 0.53137 0.53717 0.53789 0.54493 Alpha virt. eigenvalues -- 0.55246 0.55467 0.55641 0.56643 0.57877 Alpha virt. eigenvalues -- 0.58405 0.58521 0.59674 0.60743 0.61415 Alpha virt. eigenvalues -- 0.61937 0.62336 0.62834 0.63527 0.63810 Alpha virt. eigenvalues -- 0.63959 0.64220 0.64574 0.65325 0.65702 Alpha virt. eigenvalues -- 0.66745 0.66855 0.67549 0.68426 0.68956 Alpha virt. eigenvalues -- 0.69709 0.70185 0.71085 0.71705 0.72018 Alpha virt. eigenvalues -- 0.72604 0.72720 0.73806 0.74352 0.75679 Alpha virt. eigenvalues -- 0.75921 0.76679 0.77280 0.77674 0.78467 Alpha virt. eigenvalues -- 0.79560 0.79982 0.80535 0.80622 0.80903 Alpha virt. eigenvalues -- 0.81429 0.82203 0.82704 0.83037 0.83355 Alpha virt. eigenvalues -- 0.84099 0.84992 0.85256 0.86386 0.86652 Alpha virt. eigenvalues -- 0.88137 0.88425 0.89868 0.91568 0.93141 Alpha virt. eigenvalues -- 0.95677 0.96522 0.98078 0.99670 1.01267 Alpha virt. eigenvalues -- 1.02046 1.02485 1.03504 1.06165 1.07031 Alpha virt. eigenvalues -- 1.08824 1.09899 1.10104 1.11792 1.12364 Alpha virt. eigenvalues -- 1.14519 1.15227 1.16097 1.16992 1.18012 Alpha virt. eigenvalues -- 1.18663 1.19687 1.20675 1.21439 1.22047 Alpha virt. eigenvalues -- 1.23006 1.23715 1.24173 1.26570 1.27810 Alpha virt. eigenvalues -- 1.28305 1.29134 1.30487 1.30928 1.31534 Alpha virt. eigenvalues -- 1.32103 1.32570 1.32906 1.33451 1.34008 Alpha virt. eigenvalues -- 1.34965 1.35802 1.36312 1.37378 1.38525 Alpha virt. eigenvalues -- 1.39896 1.40321 1.42010 1.43731 1.47837 Alpha virt. eigenvalues -- 1.48222 1.49033 1.50780 1.51119 1.52192 Alpha virt. eigenvalues -- 1.54342 1.54744 1.55124 1.55652 1.58289 Alpha virt. eigenvalues -- 1.59442 1.60114 1.62595 1.63314 1.63702 Alpha virt. eigenvalues -- 1.65707 1.66583 1.67934 1.68472 1.70301 Alpha virt. eigenvalues -- 1.72790 1.73881 1.75543 1.76482 1.77697 Alpha virt. eigenvalues -- 1.78747 1.80406 1.83030 1.83785 1.86470 Alpha virt. eigenvalues -- 1.91236 1.91552 1.94304 1.97663 1.98429 Alpha virt. eigenvalues -- 1.99408 2.00601 2.03724 2.06357 2.07956 Alpha virt. eigenvalues -- 2.10773 2.15496 2.17981 2.19765 2.20379 Alpha virt. eigenvalues -- 2.22468 2.24096 2.28860 2.32406 2.32921 Alpha virt. eigenvalues -- 2.33380 2.34233 2.35166 2.40540 2.43276 Alpha virt. eigenvalues -- 2.51114 2.54405 2.56700 2.59694 2.60747 Alpha virt. eigenvalues -- 2.62767 2.63765 2.64917 2.65573 2.65989 Alpha virt. eigenvalues -- 2.66458 2.67141 2.71210 2.73079 2.74309 Alpha virt. eigenvalues -- 2.74798 2.75237 2.76200 2.76617 2.77293 Alpha virt. eigenvalues -- 2.79246 2.80556 2.82754 2.82986 2.83735 Alpha virt. eigenvalues -- 2.83884 2.85067 2.87126 2.89819 2.90924 Alpha virt. eigenvalues -- 2.93386 2.94968 2.96400 2.96885 2.98734 Alpha virt. eigenvalues -- 3.01082 3.03966 3.07343 3.09360 3.10033 Alpha virt. eigenvalues -- 3.11023 3.11358 3.12127 3.13110 3.14572 Alpha virt. eigenvalues -- 3.15905 3.16776 3.17669 3.18627 3.22344 Alpha virt. eigenvalues -- 3.22924 3.24860 3.28422 3.28748 3.29428 Alpha virt. eigenvalues -- 3.29789 3.30086 3.30447 3.30962 3.31424 Alpha virt. eigenvalues -- 3.32562 3.33700 3.34825 3.36995 3.39158 Alpha virt. eigenvalues -- 3.39935 3.40917 3.43129 3.43673 3.45779 Alpha virt. eigenvalues -- 3.46488 3.47821 3.48791 3.48868 3.50708 Alpha virt. eigenvalues -- 3.51515 3.51809 3.52780 3.55438 3.56833 Alpha virt. eigenvalues -- 3.57468 3.58089 3.58288 3.58858 3.59480 Alpha virt. eigenvalues -- 3.60651 3.61397 3.61929 3.62855 3.64187 Alpha virt. eigenvalues -- 3.65346 3.68215 3.68823 3.70734 3.73665 Alpha virt. eigenvalues -- 3.74252 3.74594 3.74870 3.75164 3.75994 Alpha virt. eigenvalues -- 3.76371 3.77196 3.80011 3.80615 3.82825 Alpha virt. eigenvalues -- 3.85168 3.86282 3.87266 3.90017 3.90418 Alpha virt. eigenvalues -- 3.92346 3.92714 3.93324 3.93889 3.94658 Alpha virt. eigenvalues -- 3.96408 3.97278 4.00559 4.02706 4.07466 Alpha virt. eigenvalues -- 4.08467 4.10603 4.12525 4.14846 4.18506 Alpha virt. eigenvalues -- 4.25930 4.36538 4.51895 4.52268 4.56625 Alpha virt. eigenvalues -- 4.58076 4.63352 4.66605 4.80709 4.81347 Alpha virt. eigenvalues -- 4.85635 4.92968 5.08546 5.19215 5.27438 Alpha virt. eigenvalues -- 5.27747 5.39256 5.48152 5.73120 6.05094 Alpha virt. eigenvalues -- 6.82137 6.88496 6.89763 6.99615 7.05190 Alpha virt. eigenvalues -- 7.07514 7.17433 7.25154 7.29392 7.38104 Alpha virt. eigenvalues -- 23.65025 23.69460 23.90165 23.94266 23.98706 Alpha virt. eigenvalues -- 23.98941 24.03537 24.05024 24.08342 24.10425 Alpha virt. eigenvalues -- 24.10758 24.12341 24.17827 24.20374 49.98735 Alpha virt. eigenvalues -- 50.06206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.630398 -1.015713 -0.552146 -0.096213 -0.357718 0.035591 2 C -1.015713 6.273596 0.307440 0.245506 -0.042851 -0.160624 3 C -0.552146 0.307440 6.527786 -0.502220 -0.041350 -0.513665 4 C -0.096213 0.245506 -0.502220 8.253656 -1.088112 0.209876 5 C -0.357718 -0.042851 -0.041350 -1.088112 7.561626 0.326723 6 C 0.035591 -0.160624 -0.513665 0.209876 0.326723 5.457125 7 C -0.249923 -0.244059 -0.029966 -0.275148 0.442046 0.411723 8 C 0.002182 -0.212090 0.571446 -0.634489 -0.943620 0.002516 9 H 0.011222 -0.001989 -0.076426 0.003605 -0.008194 0.022368 10 H 0.000230 0.003182 0.015796 -0.006432 0.019243 -0.074689 11 H -0.000176 -0.000209 -0.002363 0.012583 -0.061221 0.450162 12 H 0.001950 0.002462 0.036613 -0.055442 0.423038 -0.083363 13 H 0.006407 -0.003014 -0.084687 0.450368 -0.044169 0.018584 14 O 0.024963 0.364299 -0.139960 -0.040156 -0.018248 -0.002062 15 C -0.393667 -0.270098 -0.304264 0.186443 0.262088 -0.012832 16 C 0.875257 -0.119526 0.342475 -0.319777 -0.185467 0.006786 17 C -0.117376 0.005934 -0.074345 0.059798 0.012465 0.001042 18 C -0.288526 0.109874 0.012476 -0.006544 -0.002991 0.000214 19 C 0.515604 -0.228097 0.048015 -0.022711 0.008808 -0.002783 20 C -1.880693 0.835086 -0.185311 0.260212 0.109409 -0.004154 21 H -0.009982 0.000299 -0.002617 0.002879 -0.000280 0.000055 22 H 0.002906 -0.002195 -0.000198 0.000062 0.000005 -0.000001 23 H -0.001199 -0.000862 -0.000024 -0.000015 -0.000001 0.000000 24 H 0.004808 -0.000388 -0.000049 0.000051 0.000001 0.000000 25 H -0.010416 -0.007676 -0.001271 -0.001403 -0.000305 -0.000056 26 O 0.199339 -0.106127 -0.170855 0.094948 0.072736 0.004968 27 H 0.101896 -0.039842 0.034451 -0.024502 -0.013520 0.000713 28 H 0.413495 0.004660 0.013033 0.004384 -0.027096 0.002996 7 8 9 10 11 12 1 C -0.249923 0.002182 0.011222 0.000230 -0.000176 0.001950 2 C -0.244059 -0.212090 -0.001989 0.003182 -0.000209 0.002462 3 C -0.029966 0.571446 -0.076426 0.015796 -0.002363 0.036613 4 C -0.275148 -0.634489 0.003605 -0.006432 0.012583 -0.055442 5 C 0.442046 -0.943620 -0.008194 0.019243 -0.061221 0.423038 6 C 0.411723 0.002516 0.022368 -0.074689 0.450162 -0.083363 7 C 6.713158 -0.855890 -0.067271 0.434021 -0.074990 0.015626 8 C -0.855890 7.746225 0.455623 -0.048229 0.019074 0.003166 9 H -0.067271 0.455623 0.533316 -0.005277 -0.000306 0.000085 10 H 0.434021 -0.048229 -0.005277 0.554687 -0.005015 -0.000328 11 H -0.074990 0.019074 -0.000306 -0.005015 0.552084 -0.004973 12 H 0.015626 0.003166 0.000085 -0.000328 -0.004973 0.553096 13 H -0.003851 -0.006510 -0.000289 0.000089 -0.000333 -0.004603 14 O 0.040210 -0.011778 0.008570 0.000126 0.000007 0.000027 15 C -0.008873 -0.299650 -0.003311 0.000163 -0.000051 -0.000025 16 C 0.006070 0.246172 -0.000606 0.000047 -0.000015 0.000004 17 C 0.000257 -0.013797 -0.000078 0.000000 -0.000000 0.000002 18 C 0.001443 0.010204 -0.000001 0.000000 -0.000000 -0.000000 19 C -0.009306 -0.051944 0.000396 -0.000006 0.000000 0.000003 20 C 0.013007 -0.149481 0.001294 -0.000091 0.000013 0.000016 21 H -0.000612 -0.003386 0.000004 0.000000 -0.000000 0.000000 22 H -0.000002 -0.000116 0.000000 0.000000 0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000003 -0.000037 0.000000 0.000000 -0.000000 0.000000 25 H -0.000056 -0.001150 0.000001 0.000000 -0.000000 0.000000 26 O 0.021443 -0.001631 -0.000095 -0.000007 0.000006 -0.000083 27 H -0.001567 0.014588 -0.000010 0.000000 -0.000000 0.000001 28 H -0.000575 0.027718 -0.000038 0.000001 -0.000001 0.000009 13 14 15 16 17 18 1 C 0.006407 0.024963 -0.393667 0.875257 -0.117376 -0.288526 2 C -0.003014 0.364299 -0.270098 -0.119526 0.005934 0.109874 3 C -0.084687 -0.139960 -0.304264 0.342475 -0.074345 0.012476 4 C 0.450368 -0.040156 0.186443 -0.319777 0.059798 -0.006544 5 C -0.044169 -0.018248 0.262088 -0.185467 0.012465 -0.002991 6 C 0.018584 -0.002062 -0.012832 0.006786 0.001042 0.000214 7 C -0.003851 0.040210 -0.008873 0.006070 0.000257 0.001443 8 C -0.006510 -0.011778 -0.299650 0.246172 -0.013797 0.010204 9 H -0.000289 0.008570 -0.003311 -0.000606 -0.000078 -0.000001 10 H 0.000089 0.000126 0.000163 0.000047 0.000000 0.000000 11 H -0.000333 0.000007 -0.000051 -0.000015 -0.000000 -0.000000 12 H -0.004603 0.000027 -0.000025 0.000004 0.000002 -0.000000 13 H 0.536284 0.000016 0.007790 0.007023 -0.001410 0.000098 14 O 0.000016 8.302258 0.106147 -0.012320 0.022953 -0.012116 15 C 0.007790 0.106147 8.543665 -2.618084 0.563335 -0.628443 16 C 0.007023 -0.012320 -2.618084 12.133324 -1.412811 0.484025 17 C -0.001410 0.022953 0.563335 -1.412811 6.303666 0.141176 18 C 0.000098 -0.012116 -0.628443 0.484025 0.141176 5.609987 19 C -0.000286 -0.070581 0.270212 -0.530455 0.369292 0.060669 20 C -0.007618 -0.063650 0.295592 -2.976463 -0.005311 0.315201 21 H 0.000010 -0.010540 0.030787 0.065255 -0.011379 0.017177 22 H 0.000000 -0.000030 0.027762 -0.011234 0.026087 -0.081028 23 H -0.000000 0.000029 -0.003281 0.019998 -0.075705 0.454436 24 H 0.000000 -0.000030 0.006825 -0.035992 0.433623 -0.074928 25 H 0.000026 0.000078 -0.083504 0.482249 -0.059296 0.021369 26 O -0.003600 0.003979 0.115843 -0.159199 -0.012581 -0.004748 27 H -0.000491 -0.006278 0.006009 0.102529 0.003878 0.000913 28 H -0.002333 0.002364 -0.152372 0.073669 -0.003876 0.005026 19 20 21 22 23 24 1 C 0.515604 -1.880693 -0.009982 0.002906 -0.001199 0.004808 2 C -0.228097 0.835086 0.000299 -0.002195 -0.000862 -0.000388 3 C 0.048015 -0.185311 -0.002617 -0.000198 -0.000024 -0.000049 4 C -0.022711 0.260212 0.002879 0.000062 -0.000015 0.000051 5 C 0.008808 0.109409 -0.000280 0.000005 -0.000001 0.000001 6 C -0.002783 -0.004154 0.000055 -0.000001 0.000000 0.000000 7 C -0.009306 0.013007 -0.000612 -0.000002 -0.000000 -0.000003 8 C -0.051944 -0.149481 -0.003386 -0.000116 0.000000 -0.000037 9 H 0.000396 0.001294 0.000004 0.000000 -0.000000 0.000000 10 H -0.000006 -0.000091 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000013 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000003 0.000016 0.000000 0.000000 -0.000000 0.000000 13 H -0.000286 -0.007618 0.000010 0.000000 -0.000000 0.000000 14 O -0.070581 -0.063650 -0.010540 -0.000030 0.000029 -0.000030 15 C 0.270212 0.295592 0.030787 0.027762 -0.003281 0.006825 16 C -0.530455 -2.976463 0.065255 -0.011234 0.019998 -0.035992 17 C 0.369292 -0.005311 -0.011379 0.026087 -0.075705 0.433623 18 C 0.060669 0.315201 0.017177 -0.081028 0.454436 -0.074928 19 C 6.729123 -1.367472 -0.085157 0.456058 -0.081860 0.025964 20 C -1.367472 10.715731 0.346545 -0.075749 0.029956 -0.017096 21 H -0.085157 0.346545 0.547463 -0.005217 -0.000366 0.000088 22 H 0.456058 -0.075749 -0.005217 0.560496 -0.005073 -0.000354 23 H -0.081860 0.029956 -0.000366 -0.005073 0.560956 -0.005091 24 H 0.025964 -0.017096 0.000088 -0.000354 -0.005091 0.559763 25 H 0.001592 -0.003893 -0.000355 0.000088 -0.000368 -0.005432 26 O 0.025978 0.056408 -0.001231 0.000057 -0.000007 0.000041 27 H -0.003492 -0.142617 -0.000609 0.000041 -0.000000 -0.000001 28 H -0.012271 0.006922 -0.000220 0.000022 -0.000005 -0.000073 25 26 27 28 1 C -0.010416 0.199339 0.101896 0.413495 2 C -0.007676 -0.106127 -0.039842 0.004660 3 C -0.001271 -0.170855 0.034451 0.013033 4 C -0.001403 0.094948 -0.024502 0.004384 5 C -0.000305 0.072736 -0.013520 -0.027096 6 C -0.000056 0.004968 0.000713 0.002996 7 C -0.000056 0.021443 -0.001567 -0.000575 8 C -0.001150 -0.001631 0.014588 0.027718 9 H 0.000001 -0.000095 -0.000010 -0.000038 10 H 0.000000 -0.000007 0.000000 0.000001 11 H -0.000000 0.000006 -0.000000 -0.000001 12 H 0.000000 -0.000083 0.000001 0.000009 13 H 0.000026 -0.003600 -0.000491 -0.002333 14 O 0.000078 0.003979 -0.006278 0.002364 15 C -0.083504 0.115843 0.006009 -0.152372 16 C 0.482249 -0.159199 0.102529 0.073669 17 C -0.059296 -0.012581 0.003878 -0.003876 18 C 0.021369 -0.004748 0.000913 0.005026 19 C 0.001592 0.025978 -0.003492 -0.012271 20 C -0.003893 0.056408 -0.142617 0.006922 21 H -0.000355 -0.001231 -0.000609 -0.000220 22 H 0.000088 0.000057 0.000041 0.000022 23 H -0.000368 -0.000007 -0.000000 -0.000005 24 H -0.005432 0.000041 -0.000001 -0.000073 25 H 0.554685 0.000821 0.000045 0.007540 26 O 0.000821 8.038662 0.258501 -0.056057 27 H 0.000045 0.258501 0.421008 0.007663 28 H 0.007540 -0.056057 0.007663 0.568127 Mulliken charges: 1 1 C 0.147499 2 C 0.303022 3 C 0.772187 4 C -0.711207 5 C -0.403047 6 C -0.097215 7 C -0.276912 8 C 0.134884 9 H 0.127410 10 H 0.112490 11 H 0.115724 12 H 0.112721 13 H 0.136499 14 O -0.488278 15 C 0.355793 16 C -0.462932 17 C -0.155543 18 C -0.144962 19 C -0.045293 20 C -0.105791 21 H 0.121391 22 H 0.107614 23 H 0.108481 24 H 0.108311 25 H 0.106685 26 O -0.377508 27 H 0.280693 28 H 0.117286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264785 2 C 0.303022 3 C 0.772187 4 C -0.574708 5 C -0.290326 6 C 0.018509 7 C -0.164422 8 C 0.262294 14 O -0.488278 15 C 0.355793 16 C -0.356248 17 C -0.047232 18 C -0.036481 19 C 0.062320 20 C 0.015600 26 O -0.096815 Electronic spatial extent (au): = 4527.3325 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1203 Y= -1.5451 Z= -0.4648 Tot= 1.9643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.5118 YY= -95.5066 ZZ= -92.3337 XY= 1.8432 XZ= 1.6399 YZ= 5.2019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.2723 YY= -8.7226 ZZ= -5.5497 XY= 1.8432 XZ= 1.6399 YZ= 5.2019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.3312 YYY= -6.9167 ZZZ= 18.2454 XYY= -16.1415 XXY= 8.4349 XXZ= -18.8779 XZZ= 16.9411 YZZ= 2.5355 YYZ= -5.6094 XYZ= 19.9812 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4526.1929 YYYY= -672.8647 ZZZZ= -353.9884 XXXY= 69.4231 XXXZ= 2.4735 YYYX= 8.4651 YYYZ= 5.1288 ZZZX= 1.3864 ZZZY= 9.8778 XXYY= -927.2497 XXZZ= -976.7759 YYZZ= -176.3855 XXYZ= 26.4683 YYXZ= 6.0266 ZZXY= -14.0470 N-N= 9.859547981271D+02 E-N=-3.582524408112D+03 KE= 6.883186169596D+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 0.001272688 -0.003845229 -0.000426712 2 6 -0.002039932 0.001128646 0.003198853 3 6 0.000593287 -0.000215638 0.001404655 4 6 -0.000397472 -0.000069063 0.001908304 5 6 -0.001432942 -0.000024228 0.000281841 6 6 -0.001445162 0.000091197 -0.001027190 7 6 -0.000616816 0.000203806 -0.001127859 8 6 0.002096753 0.000314703 -0.001191568 9 1 0.002459294 -0.000084024 -0.000065489 10 1 0.000094668 0.000337273 -0.002339289 11 1 -0.002073409 0.000054029 -0.001225048 12 1 -0.002046092 -0.000334204 0.001185376 13 1 0.000672807 -0.001410940 0.002155670 14 8 0.005583836 -0.001339545 -0.003407237 15 6 -0.002188019 -0.000071682 -0.001439628 16 6 0.000125758 0.000728870 0.000737784 17 6 -0.000416161 0.001175813 0.000879239 18 6 0.001334267 0.000037792 0.000530798 19 6 0.001210256 -0.000553807 0.000029241 20 6 -0.000011653 -0.001544507 -0.000832331 21 1 -0.000363304 -0.000944773 -0.002289036 22 1 0.001805164 -0.001173185 -0.000552757 23 1 0.001954070 0.000529272 0.001020476 24 1 0.000043541 0.001730521 0.001503673 25 1 -0.001925614 0.001055564 0.000437972 26 8 -0.006562296 0.004248637 0.000914856 27 1 0.004739701 -0.000831866 -0.001526287 28 1 -0.002467218 0.000806568 0.001261694 ------------------------------------------------------------------- Cartesian Forces: Max 0.006562296 RMS 0.001778653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006562792 RMS 0.001607255 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00454 0.00600 0.00791 0.01170 Eigenvalues --- 0.01479 0.01650 0.02043 0.02078 0.02094 Eigenvalues --- 0.02109 0.02114 0.02121 0.02126 0.02136 Eigenvalues --- 0.02137 0.02142 0.02146 0.02147 0.02151 Eigenvalues --- 0.02151 0.02154 0.02168 0.05027 0.06008 Eigenvalues --- 0.08699 0.15987 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.19145 0.20417 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23465 0.23475 Eigenvalues --- 0.24973 0.24996 0.24999 0.25000 0.27586 Eigenvalues --- 0.31093 0.32576 0.34336 0.35069 0.35174 Eigenvalues --- 0.35189 0.35191 0.35192 0.35201 0.35213 Eigenvalues --- 0.35321 0.35378 0.35492 0.39662 0.41454 Eigenvalues --- 0.41796 0.41907 0.41909 0.45249 0.45542 Eigenvalues --- 0.45574 0.45929 0.46255 0.46352 0.46522 Eigenvalues --- 0.46885 0.53178 0.94713 RFO step: Lambda=-1.80590494D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10129287 RMS(Int)= 0.00187591 Iteration 2 RMS(Cart)= 0.00525933 RMS(Int)= 0.00026673 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00026671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93054 -0.00024 0.00000 -0.00087 -0.00087 2.92966 R2 2.85835 -0.00162 0.00000 -0.00518 -0.00518 2.85316 R3 2.72016 0.00261 0.00000 0.00655 0.00655 2.72671 R4 2.06766 -0.00263 0.00000 -0.00762 -0.00762 2.06004 R5 2.83103 -0.00187 0.00000 -0.00571 -0.00571 2.82531 R6 2.30834 -0.00656 0.00000 -0.00692 -0.00692 2.30142 R7 2.65412 -0.00367 0.00000 -0.00810 -0.00809 2.64602 R8 2.65468 -0.00292 0.00000 -0.00640 -0.00641 2.64828 R9 2.63516 -0.00434 0.00000 -0.00933 -0.00932 2.62584 R10 2.04883 -0.00238 0.00000 -0.00667 -0.00667 2.04216 R11 2.63857 -0.00411 0.00000 -0.00893 -0.00893 2.62964 R12 2.05331 -0.00239 0.00000 -0.00675 -0.00675 2.04656 R13 2.64196 -0.00397 0.00000 -0.00865 -0.00865 2.63330 R14 2.05394 -0.00241 0.00000 -0.00681 -0.00681 2.04712 R15 2.62899 -0.00431 0.00000 -0.00906 -0.00907 2.61992 R16 2.05350 -0.00236 0.00000 -0.00668 -0.00668 2.04682 R17 2.05066 -0.00218 0.00000 -0.00613 -0.00613 2.04453 R18 2.64465 -0.00384 0.00000 -0.00833 -0.00833 2.63631 R19 2.65146 -0.00332 0.00000 -0.00730 -0.00729 2.64416 R20 2.63749 -0.00338 0.00000 -0.00727 -0.00727 2.63022 R21 2.05563 -0.00223 0.00000 -0.00634 -0.00634 2.04929 R22 2.63584 -0.00392 0.00000 -0.00843 -0.00843 2.62740 R23 2.05364 -0.00229 0.00000 -0.00648 -0.00648 2.04716 R24 2.63972 -0.00352 0.00000 -0.00763 -0.00763 2.63208 R25 2.05368 -0.00227 0.00000 -0.00641 -0.00641 2.04727 R26 2.63432 -0.00368 0.00000 -0.00786 -0.00785 2.62647 R27 2.05366 -0.00222 0.00000 -0.00628 -0.00628 2.04738 R28 2.05157 -0.00225 0.00000 -0.00633 -0.00633 2.04524 R29 1.83488 -0.00426 0.00000 -0.00798 -0.00798 1.82690 A1 2.00327 0.00191 0.00000 0.01002 0.00998 2.01325 A2 1.87714 0.00053 0.00000 0.00837 0.00834 1.88548 A3 1.88817 -0.00140 0.00000 -0.01469 -0.01469 1.87348 A4 1.96731 -0.00146 0.00000 -0.00241 -0.00249 1.96481 A5 1.89692 -0.00081 0.00000 -0.01253 -0.01253 1.88439 A6 1.82088 0.00114 0.00000 0.01074 0.01077 1.83165 A7 2.05823 0.00018 0.00000 0.00135 -0.00048 2.05775 A8 2.11631 -0.00011 0.00000 0.00019 -0.00164 2.11467 A9 2.10848 -0.00006 0.00000 0.00042 -0.00141 2.10707 A10 2.15142 -0.00094 0.00000 -0.00388 -0.00389 2.14753 A11 2.05147 0.00157 0.00000 0.00610 0.00608 2.05755 A12 2.08025 -0.00063 0.00000 -0.00233 -0.00235 2.07790 A13 2.09695 0.00033 0.00000 0.00155 0.00152 2.09847 A14 2.09771 0.00050 0.00000 0.00357 0.00353 2.10125 A15 2.08781 -0.00082 0.00000 -0.00458 -0.00462 2.08319 A16 2.09818 0.00002 0.00000 -0.00024 -0.00024 2.09794 A17 2.08920 0.00004 0.00000 0.00044 0.00044 2.08963 A18 2.09579 -0.00006 0.00000 -0.00018 -0.00019 2.09561 A19 2.09397 0.00016 0.00000 0.00036 0.00035 2.09432 A20 2.09425 -0.00007 0.00000 -0.00014 -0.00015 2.09410 A21 2.09495 -0.00008 0.00000 -0.00019 -0.00020 2.09476 A22 2.09334 -0.00008 0.00000 -0.00042 -0.00043 2.09291 A23 2.09627 -0.00003 0.00000 -0.00022 -0.00021 2.09606 A24 2.09358 0.00011 0.00000 0.00064 0.00064 2.09422 A25 2.10360 0.00022 0.00000 0.00121 0.00120 2.10480 A26 2.06457 0.00103 0.00000 0.00645 0.00646 2.07103 A27 2.11500 -0.00125 0.00000 -0.00766 -0.00766 2.10735 A28 2.08876 -0.00201 0.00000 -0.00810 -0.00811 2.08065 A29 2.12196 0.00187 0.00000 0.00732 0.00731 2.12927 A30 2.07158 0.00013 0.00000 0.00058 0.00059 2.07217 A31 2.11029 -0.00013 0.00000 -0.00050 -0.00051 2.10978 A32 2.08467 0.00018 0.00000 0.00097 0.00097 2.08564 A33 2.08822 -0.00005 0.00000 -0.00045 -0.00045 2.08777 A34 2.09322 0.00008 0.00000 0.00030 0.00029 2.09351 A35 2.09148 -0.00003 0.00000 -0.00009 -0.00009 2.09139 A36 2.09848 -0.00005 0.00000 -0.00021 -0.00020 2.09827 A37 2.08875 0.00002 0.00000 -0.00002 -0.00002 2.08873 A38 2.09780 -0.00002 0.00000 -0.00003 -0.00003 2.09777 A39 2.09664 -0.00001 0.00000 0.00005 0.00005 2.09668 A40 2.09922 0.00005 0.00000 0.00018 0.00020 2.09942 A41 2.09552 -0.00011 0.00000 -0.00062 -0.00063 2.09489 A42 2.08840 0.00006 0.00000 0.00047 0.00046 2.08887 A43 2.10329 -0.00016 0.00000 -0.00053 -0.00056 2.10273 A44 2.09479 0.00067 0.00000 0.00408 0.00402 2.09881 A45 2.08478 -0.00050 0.00000 -0.00311 -0.00317 2.08162 A46 1.87188 0.00497 0.00000 0.03072 0.03072 1.90261 D1 2.87140 -0.00075 0.00000 -0.10525 -0.10525 2.76616 D2 -0.29012 -0.00004 0.00000 0.00649 0.00642 -0.28370 D3 -1.20727 -0.00085 0.00000 -0.09436 -0.09427 -1.30153 D4 1.91439 -0.00014 0.00000 0.01738 0.01741 1.93180 D5 0.75020 0.00006 0.00000 -0.08489 -0.08488 0.66533 D6 -2.41132 0.00077 0.00000 0.02685 0.02680 -2.38453 D7 -2.17590 0.00134 0.00000 0.09409 0.09409 -2.08181 D8 1.01149 0.00142 0.00000 0.09930 0.09931 1.11080 D9 1.95009 0.00028 0.00000 0.07654 0.07654 2.02663 D10 -1.14570 0.00036 0.00000 0.08175 0.08176 -1.06394 D11 -0.05948 0.00022 0.00000 0.07254 0.07253 0.01305 D12 3.12792 0.00030 0.00000 0.07776 0.07775 -3.07752 D13 -1.30597 -0.00084 0.00000 -0.00436 -0.00433 -1.31030 D14 0.91961 0.00101 0.00000 0.01341 0.01341 0.93302 D15 2.97451 -0.00001 0.00000 0.00369 0.00366 2.97817 D16 0.16358 -0.00034 0.00000 -0.00973 -0.00976 0.15382 D17 -2.96841 -0.00010 0.00000 0.00275 0.00273 -2.96568 D18 -2.95817 -0.00104 0.00000 -0.12094 -0.12092 -3.07909 D19 0.19302 -0.00081 0.00000 -0.10846 -0.10843 0.08460 D20 -3.12503 -0.00004 0.00000 -0.00053 -0.00056 -3.12558 D21 0.05748 -0.00038 0.00000 -0.01584 -0.01589 0.04159 D22 0.00682 -0.00027 0.00000 -0.01316 -0.01315 -0.00633 D23 -3.09386 -0.00061 0.00000 -0.02847 -0.02849 -3.12235 D24 3.11973 0.00004 0.00000 0.00083 0.00079 3.12052 D25 -0.01715 0.00005 0.00000 0.00102 0.00099 -0.01616 D26 -0.01267 0.00026 0.00000 0.01280 0.01279 0.00012 D27 3.13363 0.00028 0.00000 0.01299 0.01299 -3.13656 D28 0.00367 0.00009 0.00000 0.00456 0.00456 0.00824 D29 -3.13307 -0.00003 0.00000 -0.00062 -0.00061 -3.13368 D30 3.10458 0.00046 0.00000 0.01997 0.01993 3.12451 D31 -0.03216 0.00034 0.00000 0.01479 0.01476 -0.01740 D32 -0.00847 0.00010 0.00000 0.00459 0.00459 -0.00387 D33 3.13655 -0.00005 0.00000 -0.00220 -0.00220 3.13436 D34 3.12826 0.00021 0.00000 0.00979 0.00979 3.13805 D35 -0.00991 0.00007 0.00000 0.00301 0.00300 -0.00691 D36 0.00264 -0.00011 0.00000 -0.00499 -0.00498 -0.00234 D37 -3.13879 -0.00015 0.00000 -0.00708 -0.00709 3.13730 D38 3.14081 0.00004 0.00000 0.00181 0.00181 -3.14057 D39 -0.00063 -0.00000 0.00000 -0.00029 -0.00030 -0.00092 D40 0.00798 -0.00007 0.00000 -0.00377 -0.00378 0.00420 D41 -3.13846 -0.00008 0.00000 -0.00392 -0.00394 3.14078 D42 -3.13377 -0.00003 0.00000 -0.00168 -0.00168 -3.13545 D43 0.00298 -0.00004 0.00000 -0.00183 -0.00184 0.00114 D44 -3.09613 -0.00012 0.00000 -0.00286 -0.00287 -3.09901 D45 0.04097 0.00002 0.00000 0.00313 0.00312 0.04409 D46 0.00098 -0.00016 0.00000 -0.00774 -0.00773 -0.00676 D47 3.13808 -0.00002 0.00000 -0.00175 -0.00174 3.13634 D48 3.08960 -0.00003 0.00000 0.00008 0.00005 3.08965 D49 -0.07966 0.00040 0.00000 0.01860 0.01861 -0.06105 D50 -0.00662 0.00011 0.00000 0.00547 0.00547 -0.00116 D51 3.10730 0.00054 0.00000 0.02399 0.02403 3.13132 D52 0.00450 0.00008 0.00000 0.00398 0.00398 0.00848 D53 3.14109 0.00007 0.00000 0.00341 0.00341 -3.13869 D54 -3.13260 -0.00007 0.00000 -0.00202 -0.00203 -3.13462 D55 0.00399 -0.00007 0.00000 -0.00259 -0.00259 0.00140 D56 -0.00435 0.00005 0.00000 0.00216 0.00216 -0.00219 D57 3.13937 -0.00006 0.00000 -0.00287 -0.00287 3.13651 D58 -3.14091 0.00005 0.00000 0.00273 0.00272 -3.13819 D59 0.00281 -0.00006 0.00000 -0.00230 -0.00230 0.00051 D60 -0.00127 -0.00009 0.00000 -0.00440 -0.00439 -0.00566 D61 -3.13293 -0.00021 0.00000 -0.00907 -0.00906 3.14119 D62 3.13820 0.00002 0.00000 0.00062 0.00062 3.13882 D63 0.00653 -0.00010 0.00000 -0.00405 -0.00404 0.00249 D64 0.00682 0.00001 0.00000 0.00054 0.00054 0.00736 D65 -3.10725 -0.00043 0.00000 -0.01798 -0.01796 -3.12521 D66 3.13853 0.00012 0.00000 0.00519 0.00518 -3.13948 D67 0.02445 -0.00032 0.00000 -0.01334 -0.01331 0.01114 Item Value Threshold Converged? Maximum Force 0.006563 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.319982 0.001800 NO RMS Displacement 0.102488 0.001200 NO Predicted change in Energy=-9.975898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035186 0.132168 0.026006 2 6 0 -0.015164 0.103039 1.575914 3 6 0 1.313771 0.031702 2.257192 4 6 0 2.529329 0.170251 1.576142 5 6 0 3.732208 0.074909 2.265197 6 6 0 3.736758 -0.168705 3.635242 7 6 0 2.532403 -0.313235 4.321128 8 6 0 1.330712 -0.211217 3.637282 9 1 0 0.387894 -0.321904 4.156313 10 1 0 2.534135 -0.506844 5.386811 11 1 0 4.676733 -0.249041 4.167702 12 1 0 4.667445 0.190705 1.731534 13 1 0 2.541307 0.375589 0.515231 14 8 0 -1.047905 0.041544 2.218446 15 6 0 -1.333741 -0.299516 -0.611950 16 6 0 -1.339914 -1.405266 -1.462549 17 6 0 -2.506786 -1.803056 -2.108634 18 6 0 -3.684176 -1.088734 -1.917324 19 6 0 -3.688288 0.021383 -1.076120 20 6 0 -2.524227 0.411451 -0.424551 21 1 0 -2.549731 1.267445 0.237252 22 1 0 -4.602456 0.582393 -0.923217 23 1 0 -4.593600 -1.392062 -2.421934 24 1 0 -2.492791 -2.665976 -2.763412 25 1 0 -0.423090 -1.962430 -1.620683 26 8 0 0.382230 1.445588 -0.401418 27 1 0 -0.341352 2.069521 -0.253927 28 1 0 0.749928 -0.539402 -0.321792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550311 0.000000 3 C 2.609209 1.495091 0.000000 4 C 2.996849 2.545380 1.400216 0.000000 5 C 4.382980 3.810341 2.418836 1.389534 0.000000 6 C 5.229213 4.288542 2.794647 2.410947 1.391543 7 C 5.023840 3.768233 2.421544 2.787241 2.411854 8 C 3.876197 2.481809 1.401408 2.414642 2.780589 9 H 4.176674 2.646032 2.142182 3.388988 3.862411 10 H 5.978961 4.625345 3.402034 3.870359 3.393861 11 H 6.284993 5.371706 3.877935 3.391656 2.148627 12 H 5.002698 4.686015 3.398342 2.143853 1.082993 13 H 2.633801 2.781164 2.158595 1.080667 2.137998 14 O 2.416734 1.217860 2.362014 3.636718 4.780458 15 C 1.509830 2.586010 3.918036 4.464497 5.837980 16 C 2.506355 3.641731 4.789927 5.165940 6.466331 17 C 3.796128 4.839140 6.084689 6.544767 7.847432 18 C 4.310715 5.204295 6.607680 7.238576 8.593619 19 C 3.817344 4.531202 6.010963 6.761318 8.138245 20 C 2.544863 3.223721 4.697466 5.440531 6.818430 21 H 2.767023 3.093847 4.531431 5.365940 6.708015 22 H 4.686543 5.245825 6.739436 7.568289 8.938129 23 H 5.393963 6.259409 7.669313 8.316343 9.666452 24 H 4.652987 5.712779 6.853748 7.217867 8.458722 25 H 2.692471 3.827637 4.693737 4.846112 6.042956 26 O 1.442914 2.422850 3.151992 3.185477 4.495770 27 H 1.981272 2.705877 3.632886 3.898358 5.188291 28 H 1.090125 2.144617 2.700970 2.696669 3.995482 6 7 8 9 10 6 C 0.000000 7 C 1.393484 0.000000 8 C 2.406423 1.386404 0.000000 9 H 3.392621 2.150851 1.081919 0.000000 10 H 2.151426 1.083129 2.143939 2.480863 0.000000 11 H 1.083292 2.150770 3.388014 4.289474 2.478592 12 H 2.149293 3.393871 3.863575 4.945390 4.289364 13 H 3.385237 3.867740 3.399572 4.287326 4.950862 14 O 4.994449 4.167223 2.781151 2.439045 4.813552 15 C 6.615566 6.267576 5.016281 5.069601 7.140629 16 C 7.299942 7.045445 5.879309 5.977508 7.920174 17 C 8.639737 8.303905 7.090549 7.058508 9.125390 18 C 9.313844 8.841127 7.534771 7.352471 9.610222 19 C 8.795702 8.242527 6.889167 6.641645 8.987049 20 C 7.484546 6.972528 5.634426 5.477460 7.759009 21 H 7.288951 6.708553 5.366981 5.149243 7.450621 22 H 9.533424 8.900085 7.525320 7.177949 9.588212 23 H 10.372119 9.869786 8.556049 8.320688 10.609652 24 H 9.272886 8.998815 7.849452 7.853382 9.816210 25 H 6.938770 6.838121 5.812811 6.059926 7.743958 26 O 5.491213 5.478973 4.467183 4.888453 6.476595 27 H 6.063520 5.904839 4.810309 5.069608 6.835497 28 H 4.971587 4.978461 4.014882 4.497976 5.981020 11 12 13 14 15 11 H 0.000000 12 H 2.475556 0.000000 13 H 4.276769 2.456429 0.000000 14 O 6.054381 5.737993 3.986850 0.000000 15 C 7.679415 6.461151 4.091735 2.865163 0.000000 16 C 8.320855 6.988394 4.706053 3.965886 1.395077 17 C 9.664901 8.378041 6.092159 4.924886 2.424197 18 C 10.374846 9.203298 6.842382 5.033094 2.802037 19 C 9.876456 8.816455 6.439388 4.222107 2.421224 20 C 8.566147 7.511164 5.152098 3.049884 1.399232 21 H 8.364804 7.448482 5.176036 2.771903 2.157578 22 H 10.616595 9.650502 7.290078 4.774661 3.399874 23 H 11.431049 10.272459 7.915707 6.013344 3.885406 24 H 10.260799 8.923797 6.733703 5.851262 3.401811 25 H 7.902487 6.464279 4.337754 4.375525 2.147583 26 O 6.495489 4.948463 2.578130 3.298532 2.456476 27 H 7.078680 5.706142 3.430850 3.274834 2.593329 28 H 5.971571 4.482872 2.178727 3.165834 2.117407 16 17 18 19 20 16 C 0.000000 17 C 1.391852 0.000000 18 C 2.408854 1.390361 0.000000 19 C 2.774800 2.406369 1.392839 0.000000 20 C 2.404266 2.782172 2.413380 1.389868 0.000000 21 H 3.390629 3.864325 3.388324 2.138674 1.082294 22 H 3.858218 3.389309 2.150384 1.083426 2.144043 23 H 3.392207 2.149853 1.083371 2.151426 3.394776 24 H 2.147268 1.083310 2.150107 3.390881 3.865465 25 H 1.084438 2.145993 3.389104 3.859221 3.388336 26 O 3.495591 4.670620 5.025576 4.364941 3.085040 27 H 3.812091 4.808939 4.890392 4.009096 2.746498 28 H 2.533474 3.923750 4.744341 4.536657 3.410978 21 22 23 24 25 21 H 0.000000 22 H 2.455537 0.000000 23 H 4.280380 2.478851 0.000000 24 H 4.947629 4.288229 2.480497 0.000000 25 H 4.290294 4.942639 4.284913 2.466672 0.000000 26 O 3.006000 5.085713 6.074013 5.545244 3.708064 27 H 2.400317 4.562510 5.896136 5.775044 4.258090 28 H 3.803285 5.501650 5.804388 4.582473 2.255682 26 27 28 26 O 0.000000 27 H 0.966756 0.000000 28 H 2.020328 2.828777 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 0.480489 -0.602991 0.358964 2 6 0 -0.517963 0.570397 0.186568 3 6 0 -1.964083 0.237447 0.004419 4 6 0 -2.475162 -1.056767 0.160669 5 6 0 -3.827477 -1.304119 -0.041488 6 6 0 -4.681040 -0.268804 -0.410193 7 6 0 -4.181107 1.021653 -0.573249 8 6 0 -2.833596 1.272552 -0.364973 9 1 0 -2.431053 2.269167 -0.488526 10 1 0 -4.843304 1.827931 -0.864075 11 1 0 -5.733471 -0.466963 -0.573418 12 1 0 -4.215345 -2.306847 0.088773 13 1 0 -1.827532 -1.867618 0.462226 14 8 0 -0.129277 1.721599 0.103873 15 6 0 1.919487 -0.280162 0.035468 16 6 0 2.561258 -0.980392 -0.986320 17 6 0 3.901500 -0.746568 -1.280140 18 6 0 4.620615 0.188365 -0.544018 19 6 0 3.992327 0.888194 0.483355 20 6 0 2.651425 0.660007 0.769088 21 1 0 2.175716 1.224032 1.560883 22 1 0 4.547344 1.617755 1.060858 23 1 0 5.665258 0.370096 -0.766249 24 1 0 4.382168 -1.298164 -2.079053 25 1 0 2.007196 -1.715482 -1.559611 26 8 0 0.318042 -1.135712 1.690061 27 1 0 0.724884 -0.529442 2.323728 28 1 0 0.157984 -1.404431 -0.305910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5534239 0.2534144 0.2426356 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 987.0670818918 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= 502 1.00D-06 EigRej= 9.80D-07 NBFU= 502 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999946 0.009742 -0.003495 0.000980 Ang= 1.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14520000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 167. Iteration 1 A*A^-1 deviation from orthogonality is 4.69D-15 for 1448 250. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 167. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 531 459. Error on total polarization charges = 0.01847 SCF Done: E(RB3LYP) = -691.367009979 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185776 0.004462655 0.000242883 2 6 -0.000568186 -0.012174143 -0.000368874 3 6 -0.000328741 0.002688881 0.000296331 4 6 -0.000888464 0.000916921 0.000479387 5 6 0.000606821 -0.000171276 -0.000441207 6 6 0.000403148 -0.000142793 -0.000087411 7 6 -0.000304395 -0.000185265 0.000219443 8 6 -0.000031477 0.000767186 -0.000157984 9 1 0.000073160 -0.000015725 0.000251567 10 1 -0.000025070 -0.000020778 0.000050309 11 1 0.000105237 0.000113260 0.000040934 12 1 0.000068428 -0.000010994 -0.000022779 13 1 0.000460724 0.000065742 -0.000334822 14 8 -0.000440136 0.004320574 -0.001006568 15 6 -0.000291742 0.000703421 0.000047867 16 6 0.000301024 -0.000610232 0.000898023 17 6 -0.000337870 -0.000234831 -0.000122698 18 6 -0.000035738 -0.000205318 -0.000339423 19 6 -0.000184955 0.000445938 0.000431705 20 6 0.000944507 -0.000879235 -0.000193299 21 1 -0.000131627 0.000580989 0.000337316 22 1 -0.000081664 -0.000008041 0.000051161 23 1 -0.000074942 -0.000000894 0.000001791 24 1 0.000008070 -0.000033269 -0.000112495 25 1 -0.000003611 0.000003556 -0.000174025 26 8 0.000591260 -0.000387147 -0.000073571 27 1 0.000490842 -0.000913291 0.000468231 28 1 -0.000138827 0.000924113 -0.000381791 ------------------------------------------------------------------- Cartesian Forces: Max 0.012174143 RMS 0.001571717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002701712 RMS 0.000691490 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-04 DEPred=-9.98D-04 R= 2.89D-01 Trust test= 2.89D-01 RLast= 3.24D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00396 0.00741 0.01166 0.01360 Eigenvalues --- 0.01530 0.01723 0.02057 0.02085 0.02099 Eigenvalues --- 0.02111 0.02120 0.02125 0.02135 0.02137 Eigenvalues --- 0.02142 0.02146 0.02147 0.02151 0.02151 Eigenvalues --- 0.02153 0.02167 0.02265 0.04958 0.06069 Eigenvalues --- 0.08679 0.15209 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16102 0.19497 0.21244 0.21991 Eigenvalues --- 0.22000 0.22000 0.22023 0.23383 0.23464 Eigenvalues --- 0.24398 0.24957 0.25000 0.25411 0.27572 Eigenvalues --- 0.30829 0.32334 0.33323 0.34644 0.35088 Eigenvalues --- 0.35177 0.35190 0.35192 0.35198 0.35209 Eigenvalues --- 0.35347 0.35364 0.35483 0.39686 0.41429 Eigenvalues --- 0.41638 0.41878 0.41893 0.42958 0.45254 Eigenvalues --- 0.45584 0.45772 0.46262 0.46335 0.46373 Eigenvalues --- 0.46752 0.52797 0.93529 RFO step: Lambda=-1.93959889D-03 EMin= 2.36659859D-03 Quartic linear search produced a step of -0.40577. Iteration 1 RMS(Cart)= 0.10046514 RMS(Int)= 0.00285456 Iteration 2 RMS(Cart)= 0.00910209 RMS(Int)= 0.00117603 Iteration 3 RMS(Cart)= 0.00002223 RMS(Int)= 0.00117599 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92966 -0.00101 0.00035 -0.00345 -0.00310 2.92656 R2 2.85316 -0.00038 0.00210 -0.00878 -0.00668 2.84649 R3 2.72671 -0.00099 -0.00266 0.00881 0.00615 2.73286 R4 2.06004 -0.00055 0.00309 -0.01281 -0.00972 2.05032 R5 2.82531 0.00006 0.00232 -0.00881 -0.00649 2.81882 R6 2.30142 -0.00038 0.00281 -0.01106 -0.00825 2.29317 R7 2.64602 0.00030 0.00328 -0.01228 -0.00899 2.63703 R8 2.64828 0.00009 0.00260 -0.00992 -0.00732 2.64096 R9 2.62584 0.00037 0.00378 -0.01411 -0.01033 2.61551 R10 2.04216 0.00035 0.00271 -0.00985 -0.00715 2.03502 R11 2.62964 0.00014 0.00362 -0.01376 -0.01014 2.61950 R12 2.04656 0.00007 0.00274 -0.01042 -0.00769 2.03887 R13 2.63330 0.00060 0.00351 -0.01275 -0.00925 2.62406 R14 2.04712 0.00010 0.00276 -0.01047 -0.00771 2.03942 R15 2.61992 0.00028 0.00368 -0.01383 -0.01016 2.60976 R16 2.04682 0.00005 0.00271 -0.01034 -0.00763 2.03919 R17 2.04453 0.00006 0.00249 -0.00948 -0.00699 2.03754 R18 2.63631 0.00030 0.00338 -0.01267 -0.00928 2.62703 R19 2.64416 -0.00059 0.00296 -0.01220 -0.00924 2.63493 R20 2.63022 0.00058 0.00295 -0.01061 -0.00767 2.62255 R21 2.04929 0.00002 0.00257 -0.00986 -0.00729 2.04200 R22 2.62740 0.00022 0.00342 -0.01285 -0.00944 2.61796 R23 2.04716 0.00009 0.00263 -0.00996 -0.00733 2.03983 R24 2.63208 0.00047 0.00310 -0.01133 -0.00823 2.62385 R25 2.04727 0.00006 0.00260 -0.00991 -0.00731 2.03997 R26 2.62647 0.00006 0.00318 -0.01222 -0.00903 2.61743 R27 2.04738 0.00007 0.00255 -0.00969 -0.00714 2.04024 R28 2.04524 0.00067 0.00257 -0.00879 -0.00623 2.03901 R29 1.82690 -0.00089 0.00324 -0.01343 -0.01020 1.81671 A1 2.01325 -0.00257 -0.00405 0.00834 0.00424 2.01749 A2 1.88548 0.00044 -0.00338 0.01309 0.00970 1.89517 A3 1.87348 0.00102 0.00596 -0.01866 -0.01273 1.86075 A4 1.96481 0.00164 0.00101 0.00009 0.00108 1.96589 A5 1.88439 0.00060 0.00508 -0.01627 -0.01121 1.87318 A6 1.83165 -0.00103 -0.00437 0.01254 0.00820 1.83985 A7 2.05775 0.00032 0.00019 0.00695 -0.00089 2.05686 A8 2.11467 -0.00142 0.00067 0.00093 -0.00642 2.10824 A9 2.10707 0.00141 0.00057 0.00827 0.00069 2.10776 A10 2.14753 -0.00074 0.00158 -0.00767 -0.00610 2.14143 A11 2.05755 0.00093 -0.00247 0.01167 0.00921 2.06676 A12 2.07790 -0.00018 0.00095 -0.00416 -0.00318 2.07472 A13 2.09847 0.00038 -0.00062 0.00326 0.00262 2.10109 A14 2.10125 0.00028 -0.00143 0.00666 0.00517 2.10641 A15 2.08319 -0.00065 0.00187 -0.00933 -0.00752 2.07567 A16 2.09794 -0.00023 0.00010 -0.00095 -0.00084 2.09710 A17 2.08963 0.00014 -0.00018 0.00103 0.00084 2.09048 A18 2.09561 0.00010 0.00008 -0.00008 -0.00001 2.09560 A19 2.09432 -0.00009 -0.00014 0.00037 0.00023 2.09455 A20 2.09410 0.00001 0.00006 -0.00027 -0.00021 2.09389 A21 2.09476 0.00008 0.00008 -0.00011 -0.00003 2.09472 A22 2.09291 0.00016 0.00017 -0.00025 -0.00008 2.09283 A23 2.09606 -0.00005 0.00009 -0.00044 -0.00035 2.09571 A24 2.09422 -0.00011 -0.00026 0.00068 0.00042 2.09464 A25 2.10480 -0.00003 -0.00049 0.00171 0.00123 2.10602 A26 2.07103 0.00027 -0.00262 0.01102 0.00840 2.07943 A27 2.10735 -0.00024 0.00311 -0.01275 -0.00964 2.09770 A28 2.08065 0.00075 0.00329 -0.01068 -0.00740 2.07325 A29 2.12927 -0.00093 -0.00297 0.00951 0.00653 2.13580 A30 2.07217 0.00020 -0.00024 0.00139 0.00116 2.07333 A31 2.10978 -0.00021 0.00021 -0.00135 -0.00114 2.10864 A32 2.08564 0.00022 -0.00039 0.00217 0.00178 2.08741 A33 2.08777 -0.00000 0.00018 -0.00083 -0.00065 2.08712 A34 2.09351 -0.00005 -0.00012 0.00049 0.00037 2.09388 A35 2.09139 0.00004 0.00004 -0.00012 -0.00008 2.09131 A36 2.09827 0.00002 0.00008 -0.00037 -0.00029 2.09798 A37 2.08873 -0.00004 0.00001 0.00002 0.00003 2.08876 A38 2.09777 0.00006 0.00001 0.00006 0.00007 2.09784 A39 2.09668 -0.00002 -0.00002 -0.00010 -0.00012 2.09656 A40 2.09942 -0.00011 -0.00008 -0.00002 -0.00009 2.09933 A41 2.09489 0.00004 0.00025 -0.00086 -0.00062 2.09427 A42 2.08887 0.00007 -0.00019 0.00091 0.00072 2.08959 A43 2.10273 0.00022 0.00023 -0.00057 -0.00036 2.10237 A44 2.09881 0.00003 -0.00163 0.00645 0.00478 2.10358 A45 2.08162 -0.00024 0.00128 -0.00567 -0.00443 2.07719 A46 1.90261 -0.00104 -0.01247 0.04403 0.03156 1.93417 D1 2.76616 0.00209 0.04271 0.09817 0.14045 2.90661 D2 -0.28370 -0.00181 -0.00261 -0.10182 -0.10399 -0.38769 D3 -1.30153 0.00270 0.03825 0.11563 0.15346 -1.14807 D4 1.93180 -0.00119 -0.00706 -0.08436 -0.09098 1.84082 D5 0.66533 0.00221 0.03444 0.12729 0.16128 0.82660 D6 -2.38453 -0.00168 -0.01087 -0.07270 -0.08316 -2.46769 D7 -2.08181 0.00032 -0.03818 0.14098 0.10279 -1.97903 D8 1.11080 -0.00005 -0.04030 0.13587 0.09557 1.20637 D9 2.02663 0.00043 -0.03106 0.11583 0.08477 2.11140 D10 -1.06394 0.00006 -0.03318 0.11072 0.07755 -0.98639 D11 0.01305 0.00040 -0.02943 0.11050 0.08108 0.09413 D12 -3.07752 0.00003 -0.03155 0.10539 0.07386 -3.00366 D13 -1.31030 0.00113 0.00176 0.00596 0.00772 -1.30258 D14 0.93302 -0.00067 -0.00544 0.02736 0.02193 0.95495 D15 2.97817 0.00027 -0.00148 0.01549 0.01399 2.99216 D16 0.15382 -0.00169 0.00396 -0.18090 -0.17704 -0.02322 D17 -2.96568 -0.00200 -0.00111 -0.17242 -0.17362 -3.13930 D18 -3.07909 0.00203 0.04907 0.01778 0.06694 -3.01215 D19 0.08460 0.00172 0.04400 0.02626 0.07036 0.15495 D20 -3.12558 0.00002 0.00023 -0.00130 -0.00106 -3.12664 D21 0.04159 -0.00015 0.00645 -0.02832 -0.02191 0.01968 D22 -0.00633 0.00034 0.00534 -0.00968 -0.00434 -0.01067 D23 -3.12235 0.00017 0.01156 -0.03670 -0.02520 3.13564 D24 3.12052 -0.00001 -0.00032 0.00201 0.00166 3.12219 D25 -0.01616 0.00009 -0.00040 0.00505 0.00465 -0.01151 D26 0.00012 -0.00029 -0.00519 0.01020 0.00499 0.00512 D27 -3.13656 -0.00019 -0.00527 0.01324 0.00798 -3.12858 D28 0.00824 -0.00018 -0.00185 0.00169 -0.00016 0.00808 D29 -3.13368 -0.00013 0.00025 -0.00435 -0.00409 -3.13777 D30 3.12451 -0.00000 -0.00809 0.02866 0.02052 -3.13815 D31 -0.01740 0.00005 -0.00599 0.02262 0.01658 -0.00082 D32 -0.00387 -0.00002 -0.00186 0.00598 0.00410 0.00023 D33 3.13436 0.00009 0.00089 -0.00087 0.00002 3.13438 D34 3.13805 -0.00007 -0.00397 0.01204 0.00805 -3.13709 D35 -0.00691 0.00004 -0.00122 0.00520 0.00397 -0.00294 D36 -0.00234 0.00006 0.00202 -0.00547 -0.00344 -0.00578 D37 3.13730 0.00008 0.00288 -0.00799 -0.00510 3.13220 D38 -3.14057 -0.00005 -0.00073 0.00138 0.00064 -3.13993 D39 -0.00092 -0.00003 0.00012 -0.00114 -0.00102 -0.00195 D40 0.00420 0.00010 0.00153 -0.00268 -0.00114 0.00306 D41 3.14078 -0.00001 0.00160 -0.00572 -0.00411 3.13667 D42 -3.13545 0.00008 0.00068 -0.00016 0.00052 -3.13493 D43 0.00114 -0.00002 0.00075 -0.00320 -0.00245 -0.00131 D44 -3.09901 -0.00018 0.00117 -0.01122 -0.01001 -3.10901 D45 0.04409 -0.00027 -0.00127 -0.00481 -0.00604 0.03805 D46 -0.00676 0.00014 0.00314 -0.00602 -0.00288 -0.00963 D47 3.13634 0.00005 0.00071 0.00039 0.00109 3.13743 D48 3.08965 0.00028 -0.00002 0.00856 0.00857 3.09822 D49 -0.06105 0.00026 -0.00755 0.03561 0.02812 -0.03293 D50 -0.00116 -0.00010 -0.00222 0.00381 0.00159 0.00043 D51 3.13132 -0.00012 -0.00975 0.03087 0.02114 -3.13072 D52 0.00848 -0.00008 -0.00161 0.00315 0.00154 0.01002 D53 -3.13869 -0.00009 -0.00138 0.00229 0.00090 -3.13779 D54 -3.13462 0.00001 0.00082 -0.00326 -0.00242 -3.13705 D55 0.00140 -0.00000 0.00105 -0.00412 -0.00306 -0.00166 D56 -0.00219 -0.00003 -0.00087 0.00200 0.00112 -0.00107 D57 3.13651 0.00003 0.00116 -0.00338 -0.00222 3.13428 D58 -3.13819 -0.00002 -0.00110 0.00286 0.00176 -3.13643 D59 0.00051 0.00004 0.00093 -0.00252 -0.00158 -0.00107 D60 -0.00566 0.00007 0.00178 -0.00419 -0.00241 -0.00807 D61 3.14119 0.00008 0.00368 -0.01074 -0.00704 3.13415 D62 3.13882 0.00001 -0.00025 0.00119 0.00093 3.13975 D63 0.00249 0.00002 0.00164 -0.00535 -0.00370 -0.00121 D64 0.00736 -0.00000 -0.00022 0.00125 0.00104 0.00840 D65 -3.12521 0.00001 0.00729 -0.02560 -0.01827 3.13971 D66 -3.13948 -0.00001 -0.00210 0.00777 0.00566 -3.13382 D67 0.01114 0.00001 0.00540 -0.01908 -0.01365 -0.00251 Item Value Threshold Converged? Maximum Force 0.002702 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.432774 0.001800 NO RMS Displacement 0.098593 0.001200 NO Predicted change in Energy=-1.452143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048351 0.049164 0.052687 2 6 0 -0.014606 -0.125975 1.591052 3 6 0 1.313007 -0.075145 2.269211 4 6 0 2.509667 0.094882 1.571788 5 6 0 3.717002 0.117444 2.248164 6 6 0 3.746738 -0.038633 3.625207 7 6 0 2.563575 -0.218425 4.329470 8 6 0 1.357494 -0.234611 3.656905 9 1 0 0.436447 -0.378435 4.198706 10 1 0 2.586181 -0.348711 5.400429 11 1 0 4.690342 -0.027235 4.148833 12 1 0 4.636065 0.253041 1.699514 13 1 0 2.509827 0.214839 0.501605 14 8 0 -1.041595 -0.140724 2.237305 15 6 0 -1.346720 -0.319833 -0.615898 16 6 0 -1.371822 -1.416064 -1.470418 17 6 0 -2.535602 -1.770371 -2.138292 18 6 0 -3.687894 -1.020828 -1.966100 19 6 0 -3.670877 0.082267 -1.123023 20 6 0 -2.511492 0.428210 -0.448770 21 1 0 -2.520767 1.290427 0.199871 22 1 0 -4.564101 0.674054 -0.990434 23 1 0 -4.593368 -1.289139 -2.489032 24 1 0 -2.537955 -2.626777 -2.795355 25 1 0 -0.475502 -2.002625 -1.612582 26 8 0 0.380647 1.392539 -0.267790 27 1 0 -0.309357 2.029699 -0.062521 28 1 0 0.719460 -0.602734 -0.350653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548670 0.000000 3 C 2.604175 1.491657 0.000000 4 C 2.975435 2.533989 1.395457 0.000000 5 C 4.359204 3.796833 2.411788 1.384070 0.000000 6 C 5.212802 4.277046 2.786235 2.400979 1.386179 7 C 5.018430 3.762246 2.414356 2.775946 2.403130 8 C 3.879087 2.482380 1.397535 2.404949 2.770518 9 H 4.196110 2.658391 2.140863 3.379788 3.848707 10 H 5.974731 4.617906 3.391215 3.855012 3.381247 11 H 6.264141 5.356167 3.865445 3.378079 2.140296 12 H 4.969644 4.667350 3.387473 2.136094 1.078925 13 H 2.602547 2.770525 2.154274 1.076885 2.125376 14 O 2.407311 1.213494 2.355732 3.620758 4.765607 15 C 1.506295 2.585099 3.931650 4.453052 5.833981 16 C 2.493655 3.588727 4.794913 5.157899 6.486572 17 C 3.781206 4.792439 6.091935 6.534417 7.867649 18 C 4.297285 5.191063 6.621268 7.222965 8.595822 19 C 3.808685 4.558277 6.030848 6.742498 8.120768 20 C 2.542086 3.271458 4.718854 5.422711 6.794421 21 H 2.770422 3.197252 4.565608 5.349462 6.669419 22 H 4.676600 5.291694 6.762173 7.545768 8.909264 23 H 5.376669 6.242203 7.681141 8.298124 9.668595 24 H 4.633587 5.644632 6.854966 7.208179 8.490719 25 H 2.676830 3.741325 4.688525 4.842621 6.080883 26 O 1.446168 2.432571 3.075673 3.098497 4.368884 27 H 2.000979 2.732784 3.535449 3.789641 5.020711 28 H 1.084982 2.129875 2.737578 2.717956 4.032091 6 7 8 9 10 6 C 0.000000 7 C 1.388591 0.000000 8 C 2.397478 1.381028 0.000000 9 H 3.376743 2.137142 1.078221 0.000000 10 H 2.143468 1.079091 2.136016 2.463002 0.000000 11 H 1.079214 2.142970 3.375333 4.268659 2.469278 12 H 2.141090 3.381443 3.849443 4.927627 4.273277 13 H 3.369137 3.852681 3.389070 4.280120 4.931723 14 O 4.986465 4.168987 2.789213 2.467430 4.817611 15 C 6.633955 6.305343 5.057359 5.134542 7.187818 16 C 7.352711 7.110582 5.927431 6.040320 8.000847 17 C 8.699692 8.381055 7.148361 7.136393 9.224212 18 C 9.354206 8.908362 7.595542 7.444977 9.699562 19 C 8.808025 8.287852 6.944972 6.738186 9.049416 20 C 7.482023 7.000430 5.680225 5.562378 7.797628 21 H 7.265050 6.721663 5.414585 5.246036 7.470843 22 H 9.533211 8.938773 7.582131 7.282883 9.644465 23 H 10.416575 9.942848 8.619590 8.417497 10.708591 24 H 9.349838 9.087843 7.907505 7.925843 9.930621 25 H 7.008496 6.908498 5.852627 6.102517 7.828899 26 O 5.341745 5.338088 4.359482 4.805106 6.326534 27 H 5.859115 5.709412 4.662576 4.951099 6.624560 28 H 5.028925 5.044998 4.074693 4.563668 6.051786 11 12 13 14 15 11 H 0.000000 12 H 2.465900 0.000000 13 H 4.256232 2.440765 0.000000 14 O 6.043338 5.716651 3.968839 0.000000 15 C 7.696388 6.440732 4.050635 2.875056 0.000000 16 C 8.381805 6.994932 4.649292 3.934812 1.390164 17 C 9.735540 8.381871 6.030462 4.902413 2.415613 18 C 10.419907 9.184104 6.784408 5.044412 2.792049 19 C 9.885061 8.775030 6.392033 4.272546 2.412585 20 C 8.556389 7.465479 5.114918 3.114366 1.394344 21 H 8.326502 7.385482 5.153136 2.896080 2.153324 22 H 10.608892 9.594588 7.244137 4.846669 3.388160 23 H 11.482200 10.252057 7.852467 6.022640 3.871551 24 H 10.355078 8.942246 6.665195 5.809235 3.389847 25 H 7.986364 6.495085 4.277747 4.313788 2.141072 26 O 6.332123 4.824658 2.551931 3.263307 2.457071 27 H 6.852989 5.542425 3.399964 3.245937 2.627289 28 H 6.028638 4.502813 2.144804 3.164221 2.102257 16 17 18 19 20 16 C 0.000000 17 C 1.387795 0.000000 18 C 2.401271 1.385366 0.000000 19 C 2.766104 2.398309 1.388484 0.000000 20 C 2.396656 2.772873 2.405395 1.385087 0.000000 21 H 3.381572 3.851715 3.375724 2.128955 1.078999 22 H 3.845728 3.377514 2.142963 1.079649 2.137064 23 H 3.381131 2.142196 1.079505 2.144230 3.383217 24 H 2.140363 1.079430 2.142217 3.379220 3.852286 25 H 1.080580 2.138767 3.377626 3.846669 3.377673 26 O 3.522175 4.691193 5.026095 4.343165 3.054040 27 H 3.870954 4.868832 4.933948 4.027030 2.750156 28 H 2.507756 3.892873 4.712668 4.510082 3.392864 21 22 23 24 25 21 H 0.000000 22 H 2.443758 0.000000 23 H 4.263805 2.469976 0.000000 24 H 4.931142 4.272996 2.471403 0.000000 25 H 4.279286 4.926289 4.270134 2.458095 0.000000 26 O 2.940636 5.048660 6.071749 5.573305 3.750813 27 H 2.346425 4.560882 5.937625 5.841044 4.323185 28 H 3.792915 5.473164 5.768011 4.547975 2.231613 26 27 28 26 O 0.000000 27 H 0.961360 0.000000 28 H 2.025531 2.840983 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 0.482486 -0.580287 0.293999 2 6 0 -0.509198 0.566151 -0.023210 3 6 0 -1.961866 0.233331 -0.086654 4 6 0 -2.447374 -1.061526 0.100239 5 6 0 -3.804390 -1.319665 0.013506 6 6 0 -4.691782 -0.293114 -0.269728 7 6 0 -4.220094 0.997849 -0.467492 8 6 0 -2.867035 1.258386 -0.374814 9 1 0 -2.495391 2.258250 -0.532016 10 1 0 -4.909050 1.796149 -0.696607 11 1 0 -5.748626 -0.498974 -0.343259 12 1 0 -4.169416 -2.323865 0.163229 13 1 0 -1.775409 -1.874343 0.318120 14 8 0 -0.134630 1.719881 -0.057484 15 6 0 1.934962 -0.273470 0.038851 16 6 0 2.596785 -0.960666 -0.972242 17 6 0 3.944555 -0.739172 -1.218068 18 6 0 4.649459 0.167569 -0.443361 19 6 0 4.000511 0.851528 0.575930 20 6 0 2.652778 0.637355 0.813018 21 1 0 2.169401 1.178574 1.611559 22 1 0 4.546544 1.554219 1.187252 23 1 0 5.699534 0.337718 -0.627002 24 1 0 4.441682 -1.279088 -2.009600 25 1 0 2.054028 -1.672430 -1.577602 26 8 0 0.239370 -1.039827 1.643489 27 1 0 0.579557 -0.410163 2.285368 28 1 0 0.210459 -1.412082 -0.347332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6264272 0.2525002 0.2416132 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 989.5454741125 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= 1.03D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.08D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999975 0.006800 0.001699 -0.001017 Ang= 0.81 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= 14652300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 171. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1722 170. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 171. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1494 716. Error on total polarization charges = 0.01829 SCF Done: E(RB3LYP) = -691.365901581 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0038 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055015 0.001331955 -0.001254736 2 6 0.001256598 0.020104197 -0.001166723 3 6 -0.001008084 -0.006277823 -0.001616596 4 6 -0.000337251 -0.000866228 -0.002333484 5 6 0.002354271 0.000501595 -0.000759993 6 6 0.002423075 -0.000127994 0.001278243 7 6 0.000474105 0.000137781 0.002001391 8 6 -0.002673931 -0.000151470 0.000440334 9 1 -0.002840691 -0.000168488 0.000766198 10 1 -0.000051597 -0.000273333 0.002875800 11 1 0.002639896 0.000114254 0.001488608 12 1 0.002469342 0.000454485 -0.001539521 13 1 -0.000077175 0.000834275 -0.002502856 14 8 -0.006859972 -0.006806781 0.002684877 15 6 0.001974076 0.000820135 0.001995985 16 6 0.000135465 -0.002043583 0.000491613 17 6 0.000095820 -0.001873165 -0.001021833 18 6 -0.001784539 -0.000382390 -0.001103533 19 6 -0.001846135 0.001106731 0.000287695 20 6 0.001384146 0.000909405 0.000485662 21 1 0.000087771 0.002253798 0.002537329 22 1 -0.002270609 0.001448648 0.000501630 23 1 -0.002369290 -0.000679177 -0.001316276 24 1 0.000023905 -0.002204965 -0.001830354 25 1 0.002300749 -0.001253205 -0.000642424 26 8 0.006003876 -0.007632968 0.000146641 27 1 -0.004813264 -0.000053065 0.002609662 28 1 0.003364458 0.000777377 -0.003503337 ------------------------------------------------------------------- Cartesian Forces: Max 0.020104197 RMS 0.003178110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007397010 RMS 0.002306134 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.11D-03 DEPred=-1.45D-03 R=-7.63D-01 Trust test=-7.63D-01 RLast= 4.69D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00526 0.00759 0.01163 0.01474 Eigenvalues --- 0.01651 0.02018 0.02063 0.02087 0.02107 Eigenvalues --- 0.02110 0.02120 0.02126 0.02136 0.02137 Eigenvalues --- 0.02142 0.02146 0.02147 0.02151 0.02152 Eigenvalues --- 0.02154 0.02168 0.03546 0.05061 0.06127 Eigenvalues --- 0.08648 0.15665 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16143 0.19765 0.20772 0.21992 Eigenvalues --- 0.22000 0.22000 0.22002 0.23403 0.23472 Eigenvalues --- 0.24506 0.24912 0.25037 0.25203 0.27599 Eigenvalues --- 0.31079 0.32597 0.34203 0.34945 0.35105 Eigenvalues --- 0.35177 0.35190 0.35192 0.35198 0.35210 Eigenvalues --- 0.35358 0.35381 0.35477 0.40125 0.41420 Eigenvalues --- 0.41705 0.41856 0.41870 0.45225 0.45361 Eigenvalues --- 0.45626 0.45940 0.46261 0.46345 0.46569 Eigenvalues --- 0.46931 0.52825 0.94186 RFO step: Lambda=-5.88763927D-04 EMin= 2.35183731D-03 Quartic linear search produced a step of -0.65348. Iteration 1 RMS(Cart)= 0.05273536 RMS(Int)= 0.00081619 Iteration 2 RMS(Cart)= 0.00187138 RMS(Int)= 0.00044576 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00044575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92656 0.00071 0.00203 -0.00122 0.00081 2.92737 R2 2.84649 0.00225 0.00436 0.00150 0.00587 2.85235 R3 2.73286 -0.00740 -0.00402 -0.00740 -0.01142 2.72145 R4 2.05032 0.00322 0.00635 0.00188 0.00824 2.05855 R5 2.81882 0.00285 0.00424 0.00278 0.00702 2.82584 R6 2.29317 0.00732 0.00539 0.00203 0.00742 2.30059 R7 2.63703 0.00508 0.00588 0.00374 0.00961 2.64665 R8 2.64096 0.00363 0.00478 0.00244 0.00723 2.64819 R9 2.61551 0.00590 0.00675 0.00427 0.01101 2.62653 R10 2.03502 0.00258 0.00467 0.00265 0.00732 2.04234 R11 2.61950 0.00521 0.00662 0.00359 0.01022 2.62972 R12 2.03887 0.00294 0.00502 0.00259 0.00761 2.04648 R13 2.62406 0.00534 0.00604 0.00427 0.01031 2.63437 R14 2.03942 0.00303 0.00504 0.00273 0.00776 2.04718 R15 2.60976 0.00572 0.00664 0.00396 0.01060 2.62036 R16 2.03919 0.00289 0.00499 0.00251 0.00750 2.04669 R17 2.03754 0.00283 0.00457 0.00249 0.00705 2.04460 R18 2.62703 0.00525 0.00607 0.00378 0.00985 2.63688 R19 2.63493 0.00343 0.00604 0.00136 0.00740 2.64233 R20 2.62255 0.00480 0.00501 0.00390 0.00891 2.63146 R21 2.04200 0.00267 0.00476 0.00228 0.00704 2.04905 R22 2.61796 0.00492 0.00617 0.00351 0.00967 2.62764 R23 2.03983 0.00286 0.00479 0.00257 0.00736 2.04719 R24 2.62385 0.00476 0.00538 0.00371 0.00908 2.63294 R25 2.03997 0.00279 0.00477 0.00245 0.00723 2.04719 R26 2.61743 0.00485 0.00590 0.00313 0.00903 2.62647 R27 2.04024 0.00274 0.00466 0.00242 0.00708 2.04732 R28 2.03901 0.00333 0.00407 0.00392 0.00799 2.04700 R29 1.81671 0.00398 0.00666 0.00117 0.00784 1.82455 A1 2.01749 -0.00442 -0.00277 -0.01507 -0.01786 1.99963 A2 1.89517 -0.00186 -0.00634 -0.00653 -0.01293 1.88224 A3 1.86075 0.00380 0.00832 0.01638 0.02478 1.88553 A4 1.96589 0.00399 -0.00070 0.00659 0.00568 1.97157 A5 1.87318 0.00073 0.00733 0.00842 0.01582 1.88900 A6 1.83985 -0.00197 -0.00536 -0.00829 -0.01362 1.82624 A7 2.05686 0.00209 0.00058 0.00200 0.00559 2.06246 A8 2.10824 -0.00183 0.00420 -0.00749 -0.00028 2.10796 A9 2.10776 0.00047 -0.00045 0.00231 0.00488 2.11265 A10 2.14143 0.00183 0.00398 0.00087 0.00480 2.14624 A11 2.06676 -0.00195 -0.00602 -0.00003 -0.00609 2.06067 A12 2.07472 0.00013 0.00208 -0.00050 0.00153 2.07626 A13 2.10109 0.00007 -0.00171 0.00105 -0.00066 2.10044 A14 2.10641 -0.00007 -0.00338 0.00125 -0.00211 2.10430 A15 2.07567 0.00000 0.00491 -0.00231 0.00262 2.07829 A16 2.09710 -0.00008 0.00055 -0.00055 -0.00000 2.09710 A17 2.09048 -0.00002 -0.00055 0.00023 -0.00032 2.09016 A18 2.09560 0.00010 0.00001 0.00033 0.00033 2.09593 A19 2.09455 -0.00048 -0.00015 -0.00070 -0.00086 2.09369 A20 2.09389 0.00025 0.00014 0.00027 0.00040 2.09429 A21 2.09472 0.00023 0.00002 0.00046 0.00048 2.09520 A22 2.09283 0.00023 0.00005 0.00078 0.00083 2.09366 A23 2.09571 -0.00001 0.00023 -0.00008 0.00014 2.09585 A24 2.09464 -0.00022 -0.00028 -0.00069 -0.00097 2.09367 A25 2.10602 0.00013 -0.00080 -0.00002 -0.00082 2.10521 A26 2.07943 -0.00087 -0.00549 -0.00041 -0.00590 2.07353 A27 2.09770 0.00074 0.00630 0.00043 0.00673 2.10444 A28 2.07325 0.00264 0.00484 0.00525 0.01004 2.08329 A29 2.13580 -0.00238 -0.00427 -0.00449 -0.00882 2.12699 A30 2.07333 -0.00024 -0.00076 0.00014 -0.00066 2.07267 A31 2.10864 0.00013 0.00074 -0.00037 0.00037 2.10901 A32 2.08741 -0.00004 -0.00116 0.00068 -0.00049 2.08692 A33 2.08712 -0.00009 0.00042 -0.00028 0.00013 2.08726 A34 2.09388 -0.00014 -0.00024 -0.00002 -0.00027 2.09361 A35 2.09131 0.00007 0.00005 0.00005 0.00011 2.09141 A36 2.09798 0.00007 0.00019 -0.00003 0.00016 2.09814 A37 2.08876 -0.00018 -0.00002 -0.00009 -0.00012 2.08864 A38 2.09784 0.00013 -0.00005 0.00028 0.00023 2.09807 A39 2.09656 0.00005 0.00008 -0.00017 -0.00009 2.09647 A40 2.09933 -0.00006 0.00006 -0.00044 -0.00038 2.09894 A41 2.09427 0.00010 0.00040 0.00030 0.00070 2.09498 A42 2.08959 -0.00004 -0.00047 0.00014 -0.00033 2.08925 A43 2.10237 0.00048 0.00023 0.00087 0.00110 2.10347 A44 2.10358 -0.00053 -0.00312 -0.00037 -0.00351 2.10007 A45 2.07719 0.00006 0.00290 -0.00044 0.00244 2.07962 A46 1.93417 -0.00675 -0.02063 -0.01626 -0.03689 1.89728 D1 2.90661 -0.00269 -0.09178 0.06109 -0.03056 2.87605 D2 -0.38769 0.00274 0.06796 0.03802 0.10564 -0.28205 D3 -1.14807 -0.00237 -0.10028 0.05246 -0.04747 -1.19554 D4 1.84082 0.00306 0.05945 0.02939 0.08874 1.92955 D5 0.82660 -0.00364 -0.10539 0.04791 -0.05727 0.76934 D6 -2.46769 0.00179 0.05435 0.02484 0.07894 -2.38876 D7 -1.97903 -0.00156 -0.06717 0.02246 -0.04469 -2.02372 D8 1.20637 -0.00208 -0.06245 -0.00196 -0.06441 1.14196 D9 2.11140 0.00129 -0.05539 0.03865 -0.01671 2.09469 D10 -0.98639 0.00077 -0.05068 0.01423 -0.03642 -1.02281 D11 0.09413 0.00105 -0.05298 0.03997 -0.01305 0.08107 D12 -3.00366 0.00053 -0.04827 0.01555 -0.03277 -3.03643 D13 -1.30258 0.00264 -0.00504 0.03176 0.02678 -1.27580 D14 0.95495 -0.00166 -0.01433 0.01147 -0.00287 0.95208 D15 2.99216 0.00009 -0.00914 0.01997 0.01078 3.00294 D16 -0.02322 0.00244 0.11569 -0.02057 0.09544 0.07222 D17 -3.13930 0.00210 0.11346 -0.03644 0.07734 -3.06196 D18 -3.01215 -0.00278 -0.04374 0.00339 -0.04067 -3.05283 D19 0.15495 -0.00312 -0.04598 -0.01248 -0.05878 0.09618 D20 -3.12664 -0.00035 0.00069 -0.00708 -0.00644 -3.13308 D21 0.01968 0.00005 0.01432 -0.00624 0.00806 0.02774 D22 -0.01067 -0.00004 0.00284 0.00887 0.01171 0.00103 D23 3.13564 0.00036 0.01647 0.00970 0.02621 -3.12133 D24 3.12219 0.00040 -0.00109 0.00760 0.00648 3.12867 D25 -0.01151 0.00017 -0.00304 0.00697 0.00390 -0.00761 D26 0.00512 0.00005 -0.00326 -0.00768 -0.01093 -0.00582 D27 -3.12858 -0.00019 -0.00522 -0.00831 -0.01351 3.14109 D28 0.00808 0.00006 0.00010 -0.00419 -0.00410 0.00398 D29 -3.13777 0.00016 0.00267 -0.00111 0.00156 -3.13622 D30 -3.13815 -0.00034 -0.01341 -0.00501 -0.01840 3.12663 D31 -0.00082 -0.00023 -0.01084 -0.00193 -0.01275 -0.01357 D32 0.00023 -0.00008 -0.00268 -0.00184 -0.00451 -0.00428 D33 3.13438 0.00008 -0.00001 0.00357 0.00356 3.13794 D34 -3.13709 -0.00019 -0.00526 -0.00493 -0.01018 3.13592 D35 -0.00294 -0.00003 -0.00259 0.00048 -0.00211 -0.00505 D36 -0.00578 0.00008 0.00225 0.00305 0.00530 -0.00048 D37 3.13220 0.00014 0.00334 0.00439 0.00772 3.13992 D38 -3.13993 -0.00007 -0.00042 -0.00236 -0.00278 3.14048 D39 -0.00195 -0.00002 0.00067 -0.00103 -0.00036 -0.00230 D40 0.00306 -0.00007 0.00075 0.00177 0.00251 0.00557 D41 3.13667 0.00016 0.00269 0.00240 0.00508 -3.14144 D42 -3.13493 -0.00012 -0.00034 0.00044 0.00009 -3.13483 D43 -0.00131 0.00010 0.00160 0.00107 0.00266 0.00135 D44 -3.10901 -0.00022 0.00654 -0.01331 -0.00688 -3.11589 D45 0.03805 -0.00046 0.00395 -0.01921 -0.01536 0.02269 D46 -0.00963 0.00022 0.00188 0.01010 0.01199 0.00236 D47 3.13743 -0.00001 -0.00071 0.00420 0.00352 3.14095 D48 3.09822 0.00046 -0.00560 0.01699 0.01127 3.10949 D49 -0.03293 0.00005 -0.01838 0.01176 -0.00672 -0.03965 D50 0.00043 -0.00014 -0.00104 -0.00756 -0.00859 -0.00815 D51 -3.13072 -0.00055 -0.01382 -0.01279 -0.02657 3.12589 D52 0.01002 -0.00013 -0.00101 -0.00531 -0.00633 0.00368 D53 -3.13779 -0.00017 -0.00059 -0.00569 -0.00628 3.13912 D54 -3.13705 0.00011 0.00158 0.00060 0.00214 -3.13490 D55 -0.00166 0.00007 0.00200 0.00022 0.00219 0.00053 D56 -0.00107 -0.00006 -0.00073 -0.00218 -0.00290 -0.00398 D57 3.13428 0.00007 0.00145 0.00195 0.00342 3.13770 D58 -3.13643 -0.00001 -0.00115 -0.00179 -0.00295 -3.13939 D59 -0.00107 0.00011 0.00104 0.00234 0.00337 0.00229 D60 -0.00807 0.00015 0.00157 0.00469 0.00628 -0.00179 D61 3.13415 0.00025 0.00460 0.00647 0.01107 -3.13797 D62 3.13975 0.00002 -0.00061 0.00056 -0.00004 3.13972 D63 -0.00121 0.00013 0.00242 0.00234 0.00475 0.00354 D64 0.00840 -0.00005 -0.00068 0.00024 -0.00046 0.00794 D65 3.13971 0.00035 0.01194 0.00539 0.01728 -3.12620 D66 -3.13382 -0.00015 -0.00370 -0.00154 -0.00524 -3.13905 D67 -0.00251 0.00025 0.00892 0.00361 0.01251 0.01000 Item Value Threshold Converged? Maximum Force 0.007397 0.000450 NO RMS Force 0.002306 0.000300 NO Maximum Displacement 0.201031 0.001800 NO RMS Displacement 0.052352 0.001200 NO Predicted change in Energy=-7.387170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014777 0.055565 0.005332 2 6 0 -0.003121 -0.054516 1.550472 3 6 0 1.318944 -0.042231 2.249130 4 6 0 2.533667 0.148125 1.578505 5 6 0 3.732702 0.139482 2.281398 6 6 0 3.734518 -0.063481 3.658102 7 6 0 2.530961 -0.253570 4.335362 8 6 0 1.333431 -0.239601 3.636445 9 1 0 0.393545 -0.385932 4.152029 10 1 0 2.530154 -0.413255 5.406585 11 1 0 4.670853 -0.073098 4.202868 12 1 0 4.666052 0.292615 1.753958 13 1 0 2.551364 0.321220 0.511842 14 8 0 -1.043881 -0.131132 2.177421 15 6 0 -1.325697 -0.321524 -0.640872 16 6 0 -1.376840 -1.427808 -1.489753 17 6 0 -2.562853 -1.785114 -2.125981 18 6 0 -3.714275 -1.032825 -1.921679 19 6 0 -3.674225 0.073506 -1.075697 20 6 0 -2.490865 0.423957 -0.436500 21 1 0 -2.483532 1.278928 0.228594 22 1 0 -4.568692 0.661815 -0.909658 23 1 0 -4.638310 -1.304943 -2.417374 24 1 0 -2.583508 -2.645826 -2.783505 25 1 0 -0.480945 -2.014944 -1.658177 26 8 0 0.423874 1.381519 -0.345946 27 1 0 -0.281889 2.006540 -0.137492 28 1 0 0.759792 -0.603172 -0.385527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549099 0.000000 3 C 2.612088 1.495370 0.000000 4 C 2.996332 2.545023 1.400545 0.000000 5 C 4.385329 3.811596 2.420804 1.389898 0.000000 6 C 5.235848 4.290936 2.796543 2.410714 1.391586 7 C 5.032445 3.770519 2.421986 2.785970 2.411938 8 C 3.884555 2.484334 1.401359 2.413714 2.781431 9 H 4.190076 2.652410 2.143715 3.389449 3.863326 10 H 5.989156 4.627719 3.402089 3.869025 3.393882 11 H 6.292137 5.374159 3.879863 3.391723 2.148806 12 H 5.002404 4.686479 3.400067 2.144464 1.082952 13 H 2.629107 2.783042 2.160816 1.080761 2.135395 14 O 2.410784 1.217422 2.365584 3.638068 4.785373 15 C 1.509400 2.573419 3.927371 4.476706 5.859999 16 C 2.508165 3.607770 4.813141 5.214388 6.541055 17 C 3.797801 4.802448 6.103080 6.590535 7.922315 18 C 4.310946 5.175479 6.611370 7.258286 8.631201 19 C 3.815823 4.515545 5.999966 6.751909 8.132466 20 C 2.542035 3.219606 4.684504 5.420540 6.797108 21 H 2.764275 3.110927 4.504092 5.317261 6.644840 22 H 4.684324 5.235437 6.718473 7.543099 8.908917 23 H 5.394214 6.228350 7.671999 8.337608 9.707660 24 H 4.655481 5.670683 6.880062 7.281399 8.561874 25 H 2.696587 3.790385 4.732678 4.923704 6.157647 26 O 1.440127 2.416800 3.092351 3.110627 4.403855 27 H 1.974348 2.678597 3.529318 3.784932 5.045183 28 H 1.089340 2.152011 2.751131 2.751091 4.062292 6 7 8 9 10 6 C 0.000000 7 C 1.394047 0.000000 8 C 2.407635 1.386636 0.000000 9 H 3.392645 2.149344 1.081954 0.000000 10 H 2.151751 1.083059 2.143757 2.477853 0.000000 11 H 1.083321 2.151572 3.389239 4.289034 2.479361 12 H 2.149493 3.394198 3.864373 4.946260 4.289755 13 H 3.383311 3.866537 3.400151 4.290362 4.949587 14 O 5.003009 4.177463 2.791439 2.455645 4.825020 15 C 6.644813 6.296137 5.037173 5.092331 7.172708 16 C 7.381584 7.112083 5.919064 6.004121 7.990832 17 C 8.722186 8.369082 7.125672 7.078941 9.195666 18 C 9.357249 8.874727 7.549920 7.360882 9.647809 19 C 8.793013 8.239591 6.883235 6.639800 8.986168 20 C 7.467179 6.960492 5.626227 5.479994 7.749400 21 H 7.226876 6.660273 5.337470 5.142243 7.403520 22 H 9.504409 8.874302 7.504310 7.165350 9.562652 23 H 10.419063 9.904710 8.570027 8.325935 10.648770 24 H 9.385108 9.086196 7.896081 7.878553 9.910171 25 H 7.059827 6.935166 5.871697 6.097287 7.844934 26 O 5.392661 5.387762 4.394857 4.832865 6.383514 27 H 5.901105 5.746881 4.679424 4.957834 6.670815 28 H 5.048880 5.054311 4.078910 4.557493 6.059605 11 12 13 14 15 11 H 0.000000 12 H 2.476071 0.000000 13 H 4.274505 2.452667 0.000000 14 O 6.063332 5.741274 3.988053 0.000000 15 C 7.712467 6.481777 4.095543 2.838740 0.000000 16 C 8.415211 7.070931 4.743024 3.903895 1.395377 17 C 9.762778 8.463330 6.127804 4.854091 2.424500 18 C 10.427921 9.246458 6.856654 4.974603 2.802093 19 C 9.875477 8.809947 6.429588 4.188479 2.420889 20 C 8.547573 7.485775 5.131665 3.038827 1.398259 21 H 8.295062 7.376727 5.132993 2.803353 2.158241 22 H 10.585235 9.618298 7.268553 4.752170 3.399444 23 H 11.489367 10.321015 7.931969 5.950621 3.885418 24 H 10.394907 9.043181 6.784511 5.771042 3.402256 25 H 8.041370 6.592349 4.400175 4.310157 2.148531 26 O 6.390967 4.857097 2.527104 3.287826 2.459336 27 H 6.906031 5.567517 3.359950 3.241773 2.600540 28 H 6.052334 4.542983 2.206695 3.169347 2.119856 16 17 18 19 20 16 C 0.000000 17 C 1.392509 0.000000 18 C 2.409600 1.390486 0.000000 19 C 2.775493 2.406805 1.393291 0.000000 20 C 2.404043 2.782000 2.413442 1.389866 0.000000 21 H 3.391741 3.865058 3.388600 2.138216 1.083227 22 H 3.858879 3.389733 2.150818 1.083397 2.144253 23 H 3.393046 2.150115 1.083329 2.151669 3.394772 24 H 2.147885 1.083324 2.150152 3.391319 3.865305 25 H 1.084308 2.146161 3.389457 3.859785 3.388290 26 O 3.527489 4.702832 5.043438 4.363238 3.069337 27 H 3.849970 4.851137 4.919587 4.015568 2.733779 28 H 2.542546 3.932702 4.749910 4.538142 3.409452 21 22 23 24 25 21 H 0.000000 22 H 2.454453 0.000000 23 H 4.280258 2.479152 0.000000 24 H 4.948378 4.288677 2.480772 0.000000 25 H 4.291836 4.943177 4.285343 2.466809 0.000000 26 O 2.965405 5.075574 6.093734 5.586193 3.751880 27 H 2.347481 4.558640 5.928084 5.826092 4.304002 28 H 3.799816 5.501604 5.810369 4.593516 2.269838 26 27 28 26 O 0.000000 27 H 0.965508 0.000000 28 H 2.013307 2.820854 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 0.481849 -0.643921 0.273191 2 6 0 -0.500011 0.536913 0.069989 3 6 0 -1.958519 0.229599 -0.050181 4 6 0 -2.479915 -1.061967 0.096546 5 6 0 -3.844950 -1.287463 -0.036301 6 6 0 -4.703667 -0.230136 -0.321214 7 6 0 -4.195073 1.059401 -0.468838 8 6 0 -2.834204 1.287006 -0.331028 9 1 0 -2.428759 2.283806 -0.443407 10 1 0 -4.861386 1.883528 -0.692129 11 1 0 -5.766746 -0.409409 -0.427563 12 1 0 -4.238464 -2.289190 0.084011 13 1 0 -1.830664 -1.893346 0.331762 14 8 0 -0.094468 1.684008 0.027248 15 6 0 1.931645 -0.304286 0.026159 16 6 0 2.611517 -0.927333 -1.021059 17 6 0 3.957466 -0.659786 -1.257536 18 6 0 4.641236 0.234968 -0.441862 19 6 0 3.971704 0.862872 0.606337 20 6 0 2.626523 0.599288 0.835989 21 1 0 2.120003 1.108331 1.646972 22 1 0 4.497865 1.563597 1.243430 23 1 0 5.689311 0.443428 -0.619866 24 1 0 4.469898 -1.154509 -2.073778 25 1 0 2.085672 -1.630803 -1.656938 26 8 0 0.248574 -1.191127 1.584723 27 1 0 0.599830 -0.578261 2.242917 28 1 0 0.196980 -1.441146 -0.412334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6072880 0.2526342 0.2414456 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 987.9441951551 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= 502 1.00D-06 EigRej= 9.86D-07 NBFU= 502 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999813 -0.019208 0.002296 0.000224 Ang= -2.22 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999682 -0.025172 0.000635 0.001191 Ang= -2.89 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= 14493612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 177. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1794 504. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 153. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 1986 1139. Error on total polarization charges = 0.01842 SCF Done: E(RB3LYP) = -691.367700761 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 0.000503522 0.001187456 -0.000228231 2 6 0.000148634 0.000092755 0.000281940 3 6 -0.000309926 0.000262035 -0.000045387 4 6 -0.000105156 -0.000346308 -0.000191621 5 6 -0.000031771 -0.000080195 0.000008335 6 6 -0.000013299 0.000067981 0.000085323 7 6 0.000049451 -0.000024996 0.000012665 8 6 -0.000009021 -0.000030236 -0.000089328 9 1 -0.000106384 -0.000030319 0.000034340 10 1 -0.000012803 0.000009867 0.000100359 11 1 0.000056809 -0.000011048 0.000069246 12 1 0.000042894 -0.000007294 -0.000072276 13 1 -0.000019307 -0.000023408 -0.000032533 14 8 -0.000018123 -0.000410688 0.000229478 15 6 -0.000173893 -0.000939354 -0.000025262 16 6 -0.000091835 0.000135022 0.000254478 17 6 -0.000089985 -0.000010462 0.000086701 18 6 0.000053097 -0.000110522 0.000071442 19 6 -0.000072776 0.000228848 0.000050363 20 6 0.000507459 -0.000160373 -0.000376104 21 1 -0.000154780 0.000130787 0.000056551 22 1 -0.000071120 0.000027799 0.000024236 23 1 -0.000073885 0.000002119 -0.000053425 24 1 0.000007642 -0.000069674 -0.000056310 25 1 0.000114872 0.000019045 -0.000095851 26 8 -0.000334665 -0.000290656 -0.000234567 27 1 0.000047452 0.000678343 0.000252003 28 1 0.000156897 -0.000296522 -0.000116564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187456 RMS 0.000243330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833250 RMS 0.000174558 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -6.91D-04 DEPred=-7.39D-04 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 2.5227D-01 8.1187D-01 Trust test= 9.35D-01 RLast= 2.71D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00383 0.00726 0.01134 0.01467 Eigenvalues --- 0.01680 0.02023 0.02058 0.02089 0.02110 Eigenvalues --- 0.02112 0.02120 0.02126 0.02136 0.02139 Eigenvalues --- 0.02141 0.02146 0.02148 0.02151 0.02152 Eigenvalues --- 0.02154 0.02168 0.03753 0.05263 0.06128 Eigenvalues --- 0.08637 0.15545 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16435 0.19235 0.20046 0.21986 Eigenvalues --- 0.22000 0.22001 0.22018 0.23445 0.23477 Eigenvalues --- 0.24731 0.24997 0.25085 0.25158 0.27697 Eigenvalues --- 0.31113 0.32681 0.34326 0.35057 0.35166 Eigenvalues --- 0.35178 0.35190 0.35192 0.35198 0.35210 Eigenvalues --- 0.35356 0.35428 0.35505 0.40140 0.41449 Eigenvalues --- 0.41694 0.41882 0.41900 0.45252 0.45515 Eigenvalues --- 0.45678 0.46139 0.46277 0.46337 0.46679 Eigenvalues --- 0.47530 0.52986 0.94419 RFO step: Lambda=-1.77969064D-04 EMin= 2.58149930D-03 Quartic linear search produced a step of -0.01083. Iteration 1 RMS(Cart)= 0.05090102 RMS(Int)= 0.00054602 Iteration 2 RMS(Cart)= 0.00155281 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92737 0.00042 0.00002 0.00073 0.00076 2.92813 R2 2.85235 0.00026 0.00001 0.00042 0.00043 2.85279 R3 2.72145 0.00027 0.00006 -0.00103 -0.00097 2.72047 R4 2.05855 0.00033 0.00002 0.00025 0.00027 2.05882 R5 2.82584 -0.00046 -0.00001 -0.00162 -0.00163 2.82421 R6 2.30059 0.00016 0.00001 -0.00036 -0.00035 2.30024 R7 2.64665 -0.00009 -0.00001 -0.00025 -0.00026 2.64639 R8 2.64819 0.00002 0.00000 -0.00022 -0.00022 2.64797 R9 2.62653 0.00010 -0.00001 0.00022 0.00021 2.62674 R10 2.04234 0.00003 -0.00000 -0.00003 -0.00004 2.04231 R11 2.62972 0.00019 -0.00000 0.00023 0.00022 2.62994 R12 2.04648 0.00007 0.00000 -0.00002 -0.00002 2.04647 R13 2.63437 0.00004 -0.00001 0.00025 0.00024 2.63460 R14 2.04718 0.00008 -0.00000 0.00007 0.00007 2.04725 R15 2.62036 0.00008 -0.00000 0.00006 0.00006 2.62042 R16 2.04669 0.00010 0.00000 0.00005 0.00005 2.04673 R17 2.04460 0.00011 -0.00000 0.00018 0.00018 2.04478 R18 2.63688 -0.00017 -0.00001 -0.00050 -0.00051 2.63638 R19 2.64233 -0.00016 0.00002 -0.00142 -0.00140 2.64092 R20 2.63146 0.00013 -0.00001 0.00058 0.00056 2.63202 R21 2.04905 0.00010 0.00000 0.00002 0.00002 2.04907 R22 2.62764 0.00004 -0.00000 -0.00004 -0.00005 2.62759 R23 2.04719 0.00009 -0.00000 0.00009 0.00009 2.04727 R24 2.63294 0.00007 -0.00001 0.00028 0.00027 2.63321 R25 2.04719 0.00009 0.00000 0.00004 0.00004 2.04724 R26 2.62647 0.00001 0.00000 -0.00025 -0.00025 2.62622 R27 2.04732 0.00008 0.00000 0.00003 0.00003 2.04735 R28 2.04700 0.00014 -0.00002 0.00095 0.00093 2.04793 R29 1.82455 0.00045 0.00003 -0.00022 -0.00019 1.82435 A1 1.99963 -0.00063 0.00015 -0.00883 -0.00868 1.99094 A2 1.88224 0.00033 0.00004 0.00257 0.00262 1.88486 A3 1.88553 0.00008 -0.00013 0.00240 0.00225 1.88778 A4 1.97157 0.00037 -0.00007 0.00619 0.00613 1.97770 A5 1.88900 -0.00011 -0.00005 -0.00240 -0.00247 1.88653 A6 1.82624 0.00001 0.00006 0.00078 0.00083 1.82707 A7 2.06246 0.00010 -0.00005 0.00174 0.00169 2.06414 A8 2.10796 0.00018 0.00007 -0.00239 -0.00232 2.10564 A9 2.11265 -0.00028 -0.00006 0.00045 0.00039 2.11304 A10 2.14624 -0.00000 0.00001 -0.00074 -0.00073 2.14551 A11 2.06067 -0.00011 -0.00003 0.00098 0.00094 2.06162 A12 2.07626 0.00011 0.00002 -0.00028 -0.00026 2.07599 A13 2.10044 -0.00009 -0.00002 0.00035 0.00032 2.10076 A14 2.10430 0.00003 -0.00003 0.00141 0.00137 2.10567 A15 2.07829 0.00007 0.00005 -0.00168 -0.00163 2.07666 A16 2.09710 0.00004 0.00001 -0.00008 -0.00007 2.09702 A17 2.09016 -0.00006 -0.00001 -0.00020 -0.00021 2.08995 A18 2.09593 0.00002 -0.00000 0.00029 0.00028 2.09621 A19 2.09369 -0.00002 0.00001 -0.00028 -0.00027 2.09342 A20 2.09429 0.00004 -0.00000 0.00032 0.00032 2.09461 A21 2.09520 -0.00002 -0.00000 -0.00004 -0.00004 2.09516 A22 2.09366 -0.00005 -0.00001 0.00005 0.00004 2.09371 A23 2.09585 0.00004 0.00000 0.00010 0.00011 2.09596 A24 2.09367 0.00002 0.00001 -0.00016 -0.00015 2.09352 A25 2.10521 0.00002 -0.00000 0.00027 0.00026 2.10547 A26 2.07353 -0.00003 -0.00003 0.00101 0.00099 2.07451 A27 2.10444 0.00001 0.00003 -0.00127 -0.00124 2.10320 A28 2.08329 0.00028 -0.00003 0.00209 0.00204 2.08533 A29 2.12699 -0.00026 0.00002 -0.00192 -0.00191 2.12508 A30 2.07267 -0.00001 -0.00001 0.00005 0.00004 2.07271 A31 2.10901 -0.00001 0.00001 -0.00042 -0.00041 2.10860 A32 2.08692 -0.00000 -0.00001 0.00052 0.00050 2.08742 A33 2.08726 0.00002 0.00001 -0.00010 -0.00009 2.08716 A34 2.09361 0.00001 -0.00000 0.00019 0.00019 2.09380 A35 2.09141 -0.00001 -0.00000 -0.00010 -0.00011 2.09131 A36 2.09814 0.00000 0.00000 -0.00009 -0.00009 2.09805 A37 2.08864 -0.00003 0.00000 -0.00008 -0.00008 2.08855 A38 2.09807 0.00003 -0.00000 0.00026 0.00026 2.09833 A39 2.09647 0.00000 0.00000 -0.00018 -0.00017 2.09630 A40 2.09894 -0.00011 0.00001 -0.00075 -0.00074 2.09820 A41 2.09498 0.00005 -0.00000 0.00028 0.00028 2.09525 A42 2.08925 0.00006 -0.00000 0.00046 0.00046 2.08971 A43 2.10347 0.00016 -0.00001 0.00101 0.00101 2.10447 A44 2.10007 0.00008 -0.00001 0.00141 0.00139 2.10146 A45 2.07962 -0.00024 0.00002 -0.00242 -0.00240 2.07722 A46 1.89728 0.00083 0.00006 0.00481 0.00487 1.90215 D1 2.87605 -0.00052 -0.00119 -0.03534 -0.03653 2.83951 D2 -0.28205 -0.00028 -0.00002 -0.04856 -0.04857 -0.33062 D3 -1.19554 -0.00023 -0.00115 -0.03159 -0.03275 -1.22828 D4 1.92955 0.00001 0.00002 -0.04481 -0.04478 1.88477 D5 0.76934 -0.00003 -0.00113 -0.02828 -0.02940 0.73994 D6 -2.38876 0.00022 0.00005 -0.04149 -0.04144 -2.43020 D7 -2.02372 0.00037 -0.00063 0.05663 0.05598 -1.96774 D8 1.14196 0.00037 -0.00034 0.04582 0.04547 1.18743 D9 2.09469 0.00013 -0.00074 0.05514 0.05441 2.14910 D10 -1.02281 0.00013 -0.00045 0.04434 0.04390 -0.97891 D11 0.08107 -0.00002 -0.00074 0.05219 0.05147 0.13254 D12 -3.03643 -0.00002 -0.00044 0.04139 0.04095 -2.99547 D13 -1.27580 0.00037 -0.00037 0.03155 0.03117 -1.24464 D14 0.95208 0.00007 -0.00021 0.02654 0.02634 0.97842 D15 3.00294 0.00013 -0.00027 0.02732 0.02705 3.02999 D16 0.07222 -0.00024 0.00088 -0.06301 -0.06213 0.01009 D17 -3.06196 -0.00008 0.00104 -0.05754 -0.05650 -3.11847 D18 -3.05283 -0.00049 -0.00028 -0.04973 -0.05001 -3.10284 D19 0.09618 -0.00033 -0.00013 -0.04426 -0.04439 0.05179 D20 -3.13308 0.00010 0.00008 0.00394 0.00401 -3.12907 D21 0.02774 0.00007 0.00015 -0.00045 -0.00031 0.02743 D22 0.00103 -0.00006 -0.00008 -0.00157 -0.00165 -0.00061 D23 -3.12133 -0.00009 -0.00001 -0.00596 -0.00597 -3.12730 D24 3.12867 -0.00006 -0.00009 -0.00126 -0.00135 3.12731 D25 -0.00761 -0.00009 -0.00009 -0.00278 -0.00287 -0.01048 D26 -0.00582 0.00010 0.00006 0.00398 0.00404 -0.00178 D27 3.14109 0.00007 0.00006 0.00246 0.00252 -3.13957 D28 0.00398 -0.00001 0.00005 -0.00201 -0.00196 0.00202 D29 -3.13622 -0.00001 0.00003 -0.00127 -0.00124 -3.13746 D30 3.12663 0.00001 -0.00002 0.00235 0.00232 3.12896 D31 -0.01357 0.00002 -0.00004 0.00309 0.00304 -0.01053 D32 -0.00428 0.00006 0.00000 0.00322 0.00323 -0.00106 D33 3.13794 0.00001 -0.00004 0.00207 0.00204 3.13997 D34 3.13592 0.00005 0.00002 0.00248 0.00251 3.13842 D35 -0.00505 0.00001 -0.00002 0.00134 0.00131 -0.00373 D36 -0.00048 -0.00002 -0.00002 -0.00082 -0.00084 -0.00132 D37 3.13992 -0.00003 -0.00003 -0.00104 -0.00107 3.13885 D38 3.14048 0.00002 0.00002 0.00033 0.00035 3.14083 D39 -0.00230 0.00001 0.00001 0.00011 0.00012 -0.00218 D40 0.00557 -0.00006 -0.00001 -0.00280 -0.00281 0.00275 D41 -3.14144 -0.00002 -0.00001 -0.00125 -0.00126 3.14048 D42 -3.13483 -0.00005 -0.00001 -0.00259 -0.00259 -3.13742 D43 0.00135 -0.00002 -0.00000 -0.00104 -0.00104 0.00031 D44 -3.11589 -0.00009 0.00018 -0.01172 -0.01155 -3.12744 D45 0.02269 -0.00007 0.00023 -0.01241 -0.01219 0.01050 D46 0.00236 -0.00009 -0.00010 -0.00128 -0.00138 0.00098 D47 3.14095 -0.00007 -0.00005 -0.00198 -0.00202 3.13892 D48 3.10949 0.00006 -0.00021 0.01113 0.01090 3.12039 D49 -0.03965 0.00003 -0.00023 0.01047 0.01023 -0.02942 D50 -0.00815 0.00006 0.00008 0.00036 0.00044 -0.00772 D51 3.12589 0.00002 0.00006 -0.00030 -0.00024 3.12565 D52 0.00368 0.00005 0.00005 0.00093 0.00098 0.00466 D53 3.13912 0.00003 0.00006 -0.00044 -0.00038 3.13873 D54 -3.13490 0.00003 0.00000 0.00162 0.00162 -3.13328 D55 0.00053 0.00001 0.00001 0.00025 0.00026 0.00079 D56 -0.00398 0.00002 0.00002 0.00036 0.00038 -0.00360 D57 3.13770 -0.00002 -0.00001 -0.00077 -0.00078 3.13692 D58 -3.13939 0.00004 0.00001 0.00173 0.00174 -3.13764 D59 0.00229 -0.00000 -0.00002 0.00060 0.00058 0.00287 D60 -0.00179 -0.00005 -0.00004 -0.00126 -0.00130 -0.00309 D61 -3.13797 -0.00001 -0.00004 0.00062 0.00058 -3.13739 D62 3.13972 -0.00001 -0.00001 -0.00013 -0.00014 3.13957 D63 0.00354 0.00003 -0.00001 0.00175 0.00173 0.00527 D64 0.00794 0.00001 -0.00001 0.00090 0.00090 0.00884 D65 -3.12620 0.00004 0.00001 0.00154 0.00155 -3.12465 D66 -3.13905 -0.00002 -0.00000 -0.00097 -0.00098 -3.14003 D67 0.01000 0.00001 0.00001 -0.00034 -0.00033 0.00967 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.201968 0.001800 NO RMS Displacement 0.051080 0.001200 NO Predicted change in Energy=-9.269889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020906 0.123272 0.001351 2 6 0 -0.005604 -0.036858 1.542477 3 6 0 1.315979 -0.043407 2.240285 4 6 0 2.534243 0.100180 1.564744 5 6 0 3.734123 0.071425 2.265878 6 6 0 3.732918 -0.103041 3.646603 7 6 0 2.525659 -0.248083 4.328662 8 6 0 1.327855 -0.216744 3.630717 9 1 0 0.385852 -0.329451 4.151065 10 1 0 2.522095 -0.386538 5.402855 11 1 0 4.669478 -0.126610 4.190632 12 1 0 4.670220 0.187288 1.733840 13 1 0 2.556533 0.248536 0.494465 14 8 0 -1.046431 -0.124251 2.167539 15 6 0 -1.320777 -0.287005 -0.647485 16 6 0 -1.350336 -1.408821 -1.476333 17 6 0 -2.530604 -1.802453 -2.102376 18 6 0 -3.696986 -1.070747 -1.908622 19 6 0 -3.677735 0.052031 -1.083603 20 6 0 -2.500165 0.437369 -0.454152 21 1 0 -2.510968 1.304460 0.195833 22 1 0 -4.583842 0.624439 -0.925169 23 1 0 -4.616366 -1.370630 -2.396948 24 1 0 -2.534704 -2.674736 -2.744866 25 1 0 -0.442571 -1.979440 -1.637901 26 8 0 0.369684 1.473594 -0.309374 27 1 0 -0.344244 2.072811 -0.057875 28 1 0 0.774048 -0.496295 -0.412359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549499 0.000000 3 C 2.613019 1.494509 0.000000 4 C 2.995583 2.543638 1.400408 0.000000 5 C 4.385319 3.810589 2.421005 1.390011 0.000000 6 C 5.237392 4.290486 2.796941 2.410862 1.391704 7 C 5.034731 3.770242 2.422093 2.785786 2.411960 8 C 3.886781 2.484193 1.401245 2.413309 2.781359 9 H 4.194107 2.653974 2.144303 3.389576 3.863361 10 H 5.991911 4.627531 3.402102 3.868868 3.394019 11 H 6.293824 5.373748 3.880301 3.392043 2.149136 12 H 5.001228 4.685103 3.400094 2.144430 1.082943 13 H 2.627175 2.782863 2.161503 1.080742 2.134476 14 O 2.409427 1.217235 2.364912 3.637988 4.785568 15 C 1.509629 2.566747 3.918040 4.461507 5.845355 16 C 2.509630 3.578240 4.773556 5.158990 6.484365 17 C 3.799035 4.772621 6.062108 6.536089 7.863833 18 C 4.311292 5.158035 6.587767 7.229354 8.599558 19 C 3.815049 4.515390 5.999543 6.753127 8.133575 20 C 2.540249 3.230210 4.696178 5.434602 6.811669 21 H 2.762867 3.144747 4.543353 5.364547 6.693775 22 H 4.682947 5.242791 6.728596 7.559209 8.926206 23 H 5.394611 6.209440 7.645794 8.305991 9.672235 24 H 4.657224 5.633477 6.826667 7.208822 8.482166 25 H 2.699324 3.752249 4.677719 4.841815 6.073740 26 O 1.439611 2.419020 3.114085 3.175515 4.462897 27 H 1.977057 2.669552 3.537833 3.848357 5.102789 28 H 1.089482 2.154141 2.745054 2.713486 4.032035 6 7 8 9 10 6 C 0.000000 7 C 1.394173 0.000000 8 C 2.407802 1.386666 0.000000 9 H 3.392432 2.148705 1.082051 0.000000 10 H 2.151949 1.083085 2.143714 2.476645 0.000000 11 H 1.083360 2.151690 3.389406 4.288609 2.479577 12 H 2.149764 3.394377 3.864297 4.946292 4.290150 13 H 3.382818 3.866348 3.400325 4.291462 4.949423 14 O 5.003025 4.176794 2.790462 2.455182 4.823944 15 C 6.634219 6.289564 5.032217 5.093179 7.168276 16 C 7.334098 7.075918 5.888609 5.987236 7.960151 17 C 8.670091 8.327071 7.090172 7.055564 9.157678 18 C 9.327403 8.848830 7.527458 7.344310 9.623035 19 C 8.792990 8.238008 6.881351 6.637772 8.983561 20 C 7.480612 6.971661 5.636289 5.488636 7.759281 21 H 7.271519 6.697632 5.371131 5.167697 7.436684 22 H 9.518341 8.883076 7.510782 7.167699 9.568714 23 H 10.384692 9.874333 8.543885 8.305583 10.618991 24 H 9.313838 9.029436 7.849150 7.847540 9.858621 25 H 6.991535 6.885337 5.830939 6.076255 7.803770 26 O 5.426497 5.396645 4.393137 4.811107 6.381419 27 H 5.922899 5.732765 4.652278 4.900926 6.639568 28 H 5.038326 5.060339 4.090393 4.582944 6.073255 11 12 13 14 15 11 H 0.000000 12 H 2.476764 0.000000 13 H 4.273982 2.451015 0.000000 14 O 6.063376 5.741537 3.989924 0.000000 15 C 7.701705 6.464341 4.077302 2.833040 0.000000 16 C 8.366404 7.007129 4.679156 3.875600 1.395110 17 C 9.708326 8.398064 6.068699 4.821961 2.424246 18 C 10.396635 9.211966 6.828019 4.953422 2.801979 19 C 9.875497 8.811619 6.433896 4.186258 2.420826 20 C 8.561301 7.500951 5.148371 3.049922 1.397516 21 H 8.340575 7.428526 5.184952 2.841427 2.158820 22 H 10.599973 9.638417 7.289830 4.758009 3.399329 23 H 11.452978 10.282567 7.901421 5.927262 3.885328 24 H 10.319609 8.953263 6.705183 5.731636 3.402041 25 H 7.971062 6.496459 4.301801 4.276417 2.148605 26 O 6.426425 4.931928 2.632344 3.270105 2.464080 27 H 6.929984 5.648919 3.470961 3.205092 2.621066 28 H 6.041405 4.500401 2.134094 3.179376 2.118343 16 17 18 19 20 16 C 0.000000 17 C 1.392807 0.000000 18 C 2.409966 1.390461 0.000000 19 C 2.775809 2.406849 1.393434 0.000000 20 C 2.403201 2.781073 2.412939 1.389735 0.000000 21 H 3.391917 3.864591 3.387769 2.137026 1.083719 22 H 3.859209 3.389898 2.151128 1.083412 2.144426 23 H 3.393515 2.150267 1.083352 2.151713 3.394351 24 H 2.148126 1.083369 2.150113 3.391398 3.864422 25 H 1.084319 2.146379 3.389724 3.860105 3.387612 26 O 3.553671 4.728532 5.056587 4.359114 3.054629 27 H 3.891786 4.896716 4.954604 4.030860 2.734904 28 H 2.545142 3.934835 4.749626 4.535372 3.404988 21 22 23 24 25 21 H 0.000000 22 H 2.452729 0.000000 23 H 4.279173 2.479414 0.000000 24 H 4.947957 4.288919 2.480939 0.000000 25 H 4.292418 4.943511 4.285717 2.466947 0.000000 26 O 2.929505 5.063368 6.108050 5.619229 3.787900 27 H 2.312882 4.563351 5.964862 5.878541 4.350504 28 H 3.795253 5.497818 5.810302 4.597176 2.276364 26 27 28 26 O 0.000000 27 H 0.965405 0.000000 28 H 2.013598 2.824277 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 0.481873 -0.633831 0.354253 2 6 0 -0.495044 0.534933 0.070399 3 6 0 -1.951728 0.225237 -0.054967 4 6 0 -2.469704 -1.068382 0.084290 5 6 0 -3.833186 -1.298369 -0.057665 6 6 0 -4.694258 -0.242682 -0.342133 7 6 0 -4.188738 1.048857 -0.483885 8 6 0 -2.829103 1.280046 -0.339711 9 1 0 -2.427166 2.278724 -0.448901 10 1 0 -4.856391 1.871767 -0.707783 11 1 0 -5.756361 -0.424718 -0.453795 12 1 0 -4.223441 -2.302148 0.055886 13 1 0 -1.819774 -1.899955 0.316842 14 8 0 -0.086052 1.678041 -0.017293 15 6 0 1.927406 -0.313486 0.059646 16 6 0 2.575301 -0.966310 -0.989346 17 6 0 3.913134 -0.704446 -1.274896 18 6 0 4.620538 0.213426 -0.506474 19 6 0 3.982899 0.869934 0.544275 20 6 0 2.645699 0.612153 0.821421 21 1 0 2.164798 1.145442 1.633076 22 1 0 4.527067 1.589189 1.144553 23 1 0 5.662484 0.417108 -0.722141 24 1 0 4.401161 -1.222608 -2.091613 25 1 0 2.031695 -1.688976 -1.587671 26 8 0 0.261026 -1.079973 1.705054 27 1 0 0.596274 -0.411338 2.315417 28 1 0 0.189324 -1.479512 -0.267205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5840377 0.2532776 0.2430438 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 988.0774434915 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= 1.00D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.92D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999860 0.016703 -0.001114 0.000573 Ang= 1.92 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= 14718675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 716. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1618 551. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 716. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-14 for 1114 1006. Error on total polarization charges = 0.01834 SCF Done: E(RB3LYP) = -691.367812872 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 0.000406500 0.000230361 -0.000637867 2 6 0.000492004 0.001258894 0.000154595 3 6 -0.000135410 -0.000404551 -0.000209065 4 6 -0.000066746 0.000050626 0.000081044 5 6 -0.000013798 0.000103259 0.000050354 6 6 -0.000090480 -0.000052891 -0.000073300 7 6 0.000016018 0.000034497 -0.000087977 8 6 0.000090416 -0.000015363 0.000336466 9 1 -0.000099490 0.000013549 -0.000127273 10 1 0.000001090 0.000033423 0.000074926 11 1 0.000038703 -0.000023194 0.000012887 12 1 0.000044800 -0.000016737 -0.000044015 13 1 0.000030020 0.000106014 -0.000107024 14 8 -0.000329991 -0.000462963 0.000427411 15 6 -0.000096301 -0.000469174 -0.000021874 16 6 -0.000159830 0.000084938 0.000044544 17 6 0.000097162 0.000056890 0.000073437 18 6 -0.000016174 0.000022977 0.000058991 19 6 -0.000090025 -0.000101481 -0.000032208 20 6 -0.000064041 0.000280620 -0.000090162 21 1 0.000020686 0.000047501 -0.000134155 22 1 -0.000041101 0.000047404 -0.000023397 23 1 -0.000051527 -0.000030698 -0.000048454 24 1 0.000010755 -0.000061397 -0.000020027 25 1 0.000147366 -0.000033202 -0.000035126 26 8 0.000201571 -0.001116526 0.000188811 27 1 -0.000200703 0.000311214 0.000406117 28 1 -0.000141471 0.000106010 -0.000217661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258894 RMS 0.000258318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882724 RMS 0.000166562 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.12D-04 DEPred=-9.27D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 4.2426D-01 5.8914D-01 Trust test= 1.21D+00 RLast= 1.96D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00180 0.00345 0.00918 0.01141 0.01517 Eigenvalues --- 0.01735 0.02026 0.02050 0.02096 0.02111 Eigenvalues --- 0.02119 0.02120 0.02127 0.02137 0.02141 Eigenvalues --- 0.02143 0.02147 0.02151 0.02152 0.02154 Eigenvalues --- 0.02159 0.02167 0.03722 0.05333 0.06244 Eigenvalues --- 0.08563 0.15535 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16414 0.19051 0.21259 0.21987 Eigenvalues --- 0.22000 0.22009 0.22034 0.23463 0.23476 Eigenvalues --- 0.24806 0.25041 0.25114 0.25532 0.27777 Eigenvalues --- 0.31100 0.32685 0.34287 0.34979 0.35118 Eigenvalues --- 0.35178 0.35190 0.35192 0.35198 0.35210 Eigenvalues --- 0.35360 0.35401 0.35488 0.40514 0.41476 Eigenvalues --- 0.41849 0.41882 0.41963 0.45231 0.45450 Eigenvalues --- 0.45635 0.46060 0.46281 0.46355 0.46613 Eigenvalues --- 0.47024 0.53063 0.94359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.15401087D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.55945 -0.55945 Iteration 1 RMS(Cart)= 0.04530310 RMS(Int)= 0.00059823 Iteration 2 RMS(Cart)= 0.00115256 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92813 0.00042 0.00042 0.00139 0.00181 2.92994 R2 2.85279 0.00035 0.00024 0.00096 0.00121 2.85399 R3 2.72047 -0.00088 -0.00055 -0.00272 -0.00326 2.71721 R4 2.05882 -0.00008 0.00015 -0.00068 -0.00053 2.05830 R5 2.82421 -0.00020 -0.00091 -0.00114 -0.00205 2.82217 R6 2.30024 0.00053 -0.00020 0.00021 0.00002 2.30026 R7 2.64639 -0.00001 -0.00015 -0.00032 -0.00046 2.64592 R8 2.64797 0.00013 -0.00012 0.00005 -0.00007 2.64790 R9 2.62674 -0.00002 0.00012 -0.00029 -0.00017 2.62657 R10 2.04231 0.00012 -0.00002 0.00017 0.00015 2.04246 R11 2.62994 0.00000 0.00013 -0.00029 -0.00017 2.62977 R12 2.04647 0.00006 -0.00001 -0.00007 -0.00008 2.04638 R13 2.63460 0.00002 0.00013 -0.00011 0.00003 2.63463 R14 2.04725 0.00004 0.00004 -0.00011 -0.00006 2.04719 R15 2.62042 -0.00002 0.00003 -0.00032 -0.00029 2.62013 R16 2.04673 0.00007 0.00003 -0.00003 -0.00001 2.04673 R17 2.04478 0.00002 0.00010 -0.00012 -0.00002 2.04476 R18 2.63638 -0.00010 -0.00028 -0.00058 -0.00086 2.63552 R19 2.64092 0.00025 -0.00078 -0.00007 -0.00086 2.64007 R20 2.63202 -0.00006 0.00031 -0.00022 0.00009 2.63211 R21 2.04907 0.00014 0.00001 0.00019 0.00021 2.04927 R22 2.62759 0.00006 -0.00003 -0.00017 -0.00020 2.62740 R23 2.04727 0.00006 0.00005 -0.00004 0.00001 2.04728 R24 2.63321 0.00001 0.00015 -0.00012 0.00004 2.63324 R25 2.04724 0.00007 0.00002 -0.00001 0.00002 2.04726 R26 2.62622 0.00016 -0.00014 0.00005 -0.00009 2.62613 R27 2.04735 0.00006 0.00002 -0.00005 -0.00003 2.04732 R28 2.04793 -0.00004 0.00052 -0.00001 0.00051 2.04844 R29 1.82435 0.00045 -0.00011 0.00035 0.00024 1.82459 A1 1.99094 0.00038 -0.00486 -0.00024 -0.00510 1.98584 A2 1.88486 -0.00068 0.00147 -0.00290 -0.00142 1.88344 A3 1.88778 0.00016 0.00126 0.00231 0.00355 1.89133 A4 1.97770 0.00041 0.00343 0.00402 0.00746 1.98516 A5 1.88653 -0.00031 -0.00138 -0.00211 -0.00349 1.88304 A6 1.82707 0.00002 0.00047 -0.00115 -0.00068 1.82639 A7 2.06414 -0.00017 0.00095 -0.00009 0.00084 2.06498 A8 2.10564 0.00035 -0.00130 0.00041 -0.00090 2.10474 A9 2.11304 -0.00017 0.00022 -0.00002 0.00018 2.11322 A10 2.14551 -0.00005 -0.00041 -0.00072 -0.00113 2.14438 A11 2.06162 -0.00000 0.00053 0.00077 0.00130 2.06291 A12 2.07599 0.00005 -0.00015 0.00000 -0.00015 2.07584 A13 2.10076 -0.00003 0.00018 0.00016 0.00034 2.10110 A14 2.10567 0.00005 0.00077 0.00092 0.00169 2.10736 A15 2.07666 -0.00002 -0.00091 -0.00108 -0.00200 2.07466 A16 2.09702 -0.00001 -0.00004 -0.00021 -0.00026 2.09677 A17 2.08995 -0.00001 -0.00012 -0.00001 -0.00013 2.08982 A18 2.09621 0.00002 0.00016 0.00023 0.00039 2.09660 A19 2.09342 0.00006 -0.00015 0.00020 0.00005 2.09347 A20 2.09461 -0.00004 0.00018 -0.00013 0.00004 2.09465 A21 2.09516 -0.00003 -0.00002 -0.00007 -0.00009 2.09506 A22 2.09371 -0.00003 0.00002 -0.00004 -0.00002 2.09369 A23 2.09596 0.00001 0.00006 0.00002 0.00008 2.09603 A24 2.09352 0.00002 -0.00008 0.00003 -0.00005 2.09346 A25 2.10547 -0.00005 0.00015 -0.00011 0.00003 2.10550 A26 2.07451 -0.00014 0.00055 -0.00035 0.00020 2.07471 A27 2.10320 0.00019 -0.00069 0.00046 -0.00023 2.10297 A28 2.08533 -0.00021 0.00114 -0.00060 0.00052 2.08585 A29 2.12508 0.00025 -0.00107 0.00063 -0.00045 2.12463 A30 2.07271 -0.00003 0.00002 -0.00004 -0.00003 2.07267 A31 2.10860 0.00005 -0.00023 0.00001 -0.00022 2.10838 A32 2.08742 -0.00006 0.00028 -0.00006 0.00022 2.08764 A33 2.08716 0.00001 -0.00005 0.00006 0.00000 2.08716 A34 2.09380 0.00005 0.00010 0.00018 0.00029 2.09408 A35 2.09131 -0.00004 -0.00006 -0.00018 -0.00024 2.09107 A36 2.09805 -0.00001 -0.00005 -0.00001 -0.00006 2.09800 A37 2.08855 -0.00001 -0.00005 -0.00009 -0.00014 2.08842 A38 2.09833 -0.00001 0.00014 -0.00001 0.00013 2.09846 A39 2.09630 0.00002 -0.00010 0.00010 -0.00000 2.09630 A40 2.09820 -0.00002 -0.00041 -0.00020 -0.00061 2.09759 A41 2.09525 0.00001 0.00015 0.00003 0.00019 2.09544 A42 2.08971 0.00001 0.00025 0.00017 0.00043 2.09013 A43 2.10447 -0.00004 0.00056 0.00015 0.00071 2.10519 A44 2.10146 0.00003 0.00078 0.00061 0.00138 2.10284 A45 2.07722 0.00001 -0.00134 -0.00074 -0.00208 2.07514 A46 1.90215 0.00001 0.00272 0.00141 0.00413 1.90628 D1 2.83951 -0.00012 -0.02044 0.04801 0.02756 2.86708 D2 -0.33062 0.00015 -0.02717 0.06010 0.03292 -0.29769 D3 -1.22828 0.00015 -0.01832 0.05083 0.03250 -1.19578 D4 1.88477 0.00042 -0.02505 0.06292 0.03787 1.92264 D5 0.73994 -0.00008 -0.01645 0.04920 0.03275 0.77269 D6 -2.43020 0.00019 -0.02318 0.06129 0.03811 -2.39208 D7 -1.96774 -0.00005 0.03132 0.04111 0.07241 -1.89533 D8 1.18743 0.00003 0.02544 0.04233 0.06775 1.25518 D9 2.14910 0.00024 0.03044 0.04192 0.07237 2.22147 D10 -0.97891 0.00031 0.02456 0.04315 0.06771 -0.91121 D11 0.13254 0.00018 0.02879 0.04239 0.07119 0.20373 D12 -2.99547 0.00026 0.02291 0.04361 0.06653 -2.92894 D13 -1.24464 0.00006 0.01744 0.02430 0.04173 -1.20291 D14 0.97842 0.00032 0.01473 0.02467 0.03940 1.01782 D15 3.02999 0.00017 0.01514 0.02350 0.03864 3.06863 D16 0.01009 0.00028 -0.03476 0.01138 -0.02338 -0.01329 D17 -3.11847 0.00021 -0.03161 0.00622 -0.02539 3.13932 D18 -3.10284 0.00001 -0.02798 -0.00077 -0.02875 -3.13159 D19 0.05179 -0.00007 -0.02483 -0.00594 -0.03077 0.02103 D20 -3.12907 -0.00003 0.00225 -0.00169 0.00056 -3.12851 D21 0.02743 0.00000 -0.00017 -0.00224 -0.00242 0.02501 D22 -0.00061 0.00005 -0.00092 0.00352 0.00260 0.00199 D23 -3.12730 0.00008 -0.00334 0.00297 -0.00038 -3.12768 D24 3.12731 0.00002 -0.00076 0.00194 0.00118 3.12850 D25 -0.01048 0.00003 -0.00161 0.00251 0.00091 -0.00958 D26 -0.00178 -0.00005 0.00226 -0.00300 -0.00074 -0.00252 D27 -3.13957 -0.00004 0.00141 -0.00243 -0.00102 -3.14060 D28 0.00202 -0.00000 -0.00110 -0.00119 -0.00228 -0.00026 D29 -3.13746 -0.00002 -0.00070 -0.00181 -0.00251 -3.13997 D30 3.12896 -0.00003 0.00130 -0.00063 0.00067 3.12963 D31 -0.01053 -0.00005 0.00170 -0.00125 0.00045 -0.01008 D32 -0.00106 -0.00004 0.00180 -0.00173 0.00008 -0.00098 D33 3.13997 -0.00002 0.00114 -0.00011 0.00103 3.14101 D34 3.13842 -0.00003 0.00140 -0.00110 0.00030 3.13872 D35 -0.00373 0.00000 0.00074 0.00052 0.00126 -0.00248 D36 -0.00132 0.00004 -0.00047 0.00225 0.00178 0.00045 D37 3.13885 0.00004 -0.00060 0.00236 0.00176 3.14061 D38 3.14083 0.00002 0.00019 0.00063 0.00082 -3.14153 D39 -0.00218 0.00002 0.00007 0.00074 0.00081 -0.00137 D40 0.00275 0.00000 -0.00157 0.00014 -0.00144 0.00131 D41 3.14048 -0.00001 -0.00071 -0.00044 -0.00115 3.13933 D42 -3.13742 0.00000 -0.00145 0.00003 -0.00142 -3.13885 D43 0.00031 -0.00001 -0.00058 -0.00055 -0.00114 -0.00083 D44 -3.12744 -0.00001 -0.00646 -0.00306 -0.00952 -3.13696 D45 0.01050 0.00001 -0.00682 -0.00251 -0.00933 0.00117 D46 0.00098 -0.00008 -0.00077 -0.00424 -0.00501 -0.00403 D47 3.13892 -0.00006 -0.00113 -0.00369 -0.00482 3.13411 D48 3.12039 -0.00001 0.00610 0.00257 0.00866 3.12905 D49 -0.02942 0.00004 0.00572 0.00523 0.01095 -0.01847 D50 -0.00772 0.00007 0.00024 0.00379 0.00403 -0.00368 D51 3.12565 0.00011 -0.00013 0.00645 0.00632 3.13198 D52 0.00466 0.00003 0.00055 0.00177 0.00232 0.00697 D53 3.13873 0.00003 -0.00021 0.00111 0.00089 3.13963 D54 -3.13328 0.00002 0.00091 0.00122 0.00212 -3.13116 D55 0.00079 0.00001 0.00015 0.00056 0.00070 0.00149 D56 -0.00360 0.00002 0.00021 0.00121 0.00142 -0.00218 D57 3.13692 -0.00002 -0.00044 -0.00101 -0.00145 3.13547 D58 -3.13764 0.00003 0.00097 0.00188 0.00285 -3.13479 D59 0.00287 -0.00001 0.00033 -0.00034 -0.00002 0.00286 D60 -0.00309 -0.00003 -0.00073 -0.00165 -0.00238 -0.00547 D61 -3.13739 -0.00006 0.00032 -0.00301 -0.00269 -3.14008 D62 3.13957 0.00001 -0.00008 0.00057 0.00049 3.14006 D63 0.00527 -0.00002 0.00097 -0.00079 0.00018 0.00545 D64 0.00884 -0.00002 0.00050 -0.00088 -0.00038 0.00846 D65 -3.12465 -0.00006 0.00087 -0.00351 -0.00265 -3.12730 D66 -3.14003 0.00001 -0.00055 0.00047 -0.00007 -3.14010 D67 0.00967 -0.00003 -0.00018 -0.00216 -0.00234 0.00733 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.208700 0.001800 NO RMS Displacement 0.045295 0.001200 NO Predicted change in Energy=-6.023776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019890 0.121788 -0.002753 2 6 0 -0.000754 -0.085432 1.533675 3 6 0 1.317825 -0.066601 2.234616 4 6 0 2.532922 0.114072 1.562789 5 6 0 3.732330 0.107319 2.265112 6 6 0 3.733403 -0.079219 3.644168 7 6 0 2.529011 -0.258559 4.323161 8 6 0 1.331988 -0.251357 3.623519 9 1 0 0.392435 -0.391817 4.141519 10 1 0 2.527141 -0.404846 5.396316 11 1 0 4.669423 -0.084678 4.189541 12 1 0 4.665919 0.249544 1.735157 13 1 0 2.555059 0.271820 0.493769 14 8 0 -1.038799 -0.234690 2.151628 15 6 0 -1.320720 -0.281542 -0.655496 16 6 0 -1.365474 -1.429202 -1.446659 17 6 0 -2.549417 -1.822989 -2.065734 18 6 0 -3.703258 -1.064092 -1.905049 19 6 0 -3.667575 0.087397 -1.121142 20 6 0 -2.486572 0.471913 -0.497757 21 1 0 -2.485707 1.363956 0.118111 22 1 0 -4.563173 0.682833 -0.990366 23 1 0 -4.624939 -1.363514 -2.389323 24 1 0 -2.565535 -2.716382 -2.678345 25 1 0 -0.466952 -2.020565 -1.584251 26 8 0 0.365144 1.481038 -0.270526 27 1 0 -0.332351 2.074963 0.034444 28 1 0 0.774959 -0.480859 -0.440242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550457 0.000000 3 C 2.613579 1.493427 0.000000 4 C 2.994634 2.541686 1.400162 0.000000 5 C 4.384356 3.808946 2.420953 1.389921 0.000000 6 C 5.237142 4.289307 2.796787 2.410530 1.391616 7 C 5.035384 3.769737 2.421949 2.785413 2.411931 8 C 3.888015 2.484186 1.401209 2.412963 2.781287 9 H 4.196284 2.655056 2.144387 3.389316 3.863281 10 H 5.992884 4.627340 3.401941 3.868493 3.393999 11 H 6.293458 5.372540 3.880112 3.391749 2.149055 12 H 4.999346 4.683017 3.399874 2.144234 1.082898 13 H 2.626672 2.782304 2.162366 1.080823 2.133233 14 O 2.409691 1.217243 2.364068 3.636696 4.784718 15 C 1.510267 2.563833 3.919295 4.464063 5.849315 16 C 2.510185 3.542678 4.754846 5.161004 6.490434 17 C 3.799546 4.740309 6.044292 6.538238 7.870365 18 C 4.311872 5.146954 6.583547 7.232144 8.605255 19 C 3.815440 4.530286 6.011575 6.756505 8.137917 20 C 2.540105 3.258318 4.714795 5.437759 6.814771 21 H 2.763665 3.206172 4.581805 5.369911 6.697218 22 H 4.683115 5.270358 6.748948 7.562847 8.929990 23 H 5.395212 6.197297 7.640631 8.308876 9.678381 24 H 4.657715 5.589375 6.799927 7.210614 8.489650 25 H 2.700125 3.699127 4.646198 4.843530 6.081073 26 O 1.437885 2.417199 3.094919 3.151016 4.433340 27 H 1.978360 2.650463 3.485704 3.793510 5.036778 28 H 1.089204 2.157416 2.760649 2.730661 4.051041 6 7 8 9 10 6 C 0.000000 7 C 1.394186 0.000000 8 C 2.407665 1.386512 0.000000 9 H 3.392218 2.148420 1.082042 0.000000 10 H 2.152004 1.083081 2.143539 2.476218 0.000000 11 H 1.083326 2.151616 3.389194 4.288271 2.479553 12 H 2.149883 3.394453 3.864183 4.946170 4.290301 13 H 3.381825 3.866035 3.400728 4.292254 4.949103 14 O 5.002576 4.176768 2.790586 2.456173 4.824197 15 C 6.638691 6.293488 5.034654 5.094940 7.172564 16 C 7.330588 7.058912 5.862620 5.949298 7.939021 17 C 8.667038 8.309985 7.064200 7.016604 9.135905 18 C 9.331009 8.847636 7.521922 7.334006 9.620936 19 C 8.804000 8.255773 6.900883 6.664002 9.005224 20 C 7.493156 6.995063 5.664753 5.527892 7.787561 21 H 7.293365 6.742581 5.428804 5.249214 7.491111 22 H 9.533772 8.911726 7.544108 7.214511 9.604442 23 H 10.388182 9.872050 8.536752 8.292776 10.615435 24 H 9.306204 9.000910 7.809003 7.788693 9.822357 25 H 6.981990 6.854048 5.786808 6.014633 7.765530 26 O 5.394850 5.367540 4.370305 4.793170 6.351684 27 H 5.848159 5.659135 4.589471 4.845449 6.563216 28 H 5.059261 5.080957 4.108176 4.598564 6.094369 11 12 13 14 15 11 H 0.000000 12 H 2.477038 0.000000 13 H 4.272746 2.448933 0.000000 14 O 6.062953 5.740361 3.990096 0.000000 15 C 7.706813 6.468163 4.080280 2.821634 0.000000 16 C 8.366270 7.022808 4.693539 3.805423 1.394656 17 C 9.708854 8.414466 6.082348 4.752978 2.423742 18 C 10.402167 9.220622 6.834144 4.923807 2.801830 19 C 9.886278 8.810894 6.431417 4.210133 2.420881 20 C 8.572562 7.496231 5.142101 3.100737 1.397063 21 H 8.358886 7.416368 5.171383 2.963849 2.159473 22 H 10.614204 9.632879 7.282912 4.809905 3.399361 23 H 11.458710 10.292392 7.908155 5.895327 3.885187 24 H 10.316896 8.976060 6.723997 5.640776 3.401460 25 H 7.966598 6.520601 4.325014 4.180090 2.148420 26 O 6.393003 4.902653 2.615737 3.283536 2.469216 27 H 6.851760 5.586348 3.435031 3.211858 2.646886 28 H 6.062896 4.517236 2.146546 3.173028 2.116113 16 17 18 19 20 16 C 0.000000 17 C 1.392855 0.000000 18 C 2.410117 1.390358 0.000000 19 C 2.775915 2.406680 1.393453 0.000000 20 C 2.402398 2.780122 2.412490 1.389687 0.000000 21 H 3.391925 3.863917 3.386890 2.135922 1.083990 22 H 3.859297 3.389805 2.151243 1.083394 2.144626 23 H 3.393677 2.150260 1.083361 2.151737 3.394029 24 H 2.148030 1.083376 2.149991 3.391246 3.863473 25 H 1.084428 2.146514 3.389901 3.860306 3.387002 26 O 3.584385 4.757523 5.069639 4.350702 3.033521 27 H 3.942103 4.951783 4.997831 4.050866 2.737458 28 H 2.548270 3.936370 4.747657 4.530193 3.398333 21 22 23 24 25 21 H 0.000000 22 H 2.451227 0.000000 23 H 4.278158 2.479604 0.000000 24 H 4.947292 4.288880 2.480913 0.000000 25 H 4.292830 4.943692 4.285874 2.466831 0.000000 26 O 2.879601 5.044166 6.122230 5.657279 3.831381 27 H 2.269245 4.570351 6.010331 5.941660 4.405865 28 H 3.787749 5.491126 5.808347 4.600605 2.285125 26 27 28 26 O 0.000000 27 H 0.965533 0.000000 28 H 2.011415 2.825542 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 0.481668 -0.658588 0.318990 2 6 0 -0.489303 0.522510 0.061807 3 6 0 -1.948402 0.227054 -0.056768 4 6 0 -2.471558 -1.068182 0.038765 5 6 0 -3.837747 -1.286198 -0.094947 6 6 0 -4.696847 -0.215846 -0.324924 7 6 0 -4.186575 1.078095 -0.420293 8 6 0 -2.823958 1.296655 -0.286428 9 1 0 -2.418432 2.297055 -0.361004 10 1 0 -4.852933 1.912772 -0.600142 11 1 0 -5.761280 -0.388082 -0.429373 12 1 0 -4.231264 -2.292104 -0.017710 13 1 0 -1.824395 -1.912872 0.228128 14 8 0 -0.070739 1.662864 -0.016147 15 6 0 1.930251 -0.325367 0.051638 16 6 0 2.566946 -0.872957 -1.061838 17 6 0 3.903551 -0.588160 -1.330951 18 6 0 4.621507 0.244557 -0.479943 19 6 0 3.996046 0.792179 0.638368 20 6 0 2.659778 0.512860 0.898368 21 1 0 2.190367 0.960712 1.766766 22 1 0 4.548915 1.443005 1.305078 23 1 0 5.662888 0.464246 -0.682264 24 1 0 4.382732 -1.023779 -2.199469 25 1 0 2.015797 -1.531028 -1.724530 26 8 0 0.236631 -1.151341 1.647397 27 1 0 0.526979 -0.491557 2.289765 28 1 0 0.201344 -1.482224 -0.336302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5959262 0.2528112 0.2435528 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 988.3573832207 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= 1.02D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.63D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 -0.027512 0.000115 0.000810 Ang= -3.15 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= 14612547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 476. Iteration 1 A*A^-1 deviation from orthogonality is 6.13D-15 for 1804 502. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 476. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-10 for 2144 2133. Iteration 2 A*A^-1 deviation from unit magnitude is 2.00D-15 for 717. Iteration 2 A*A^-1 deviation from orthogonality is 2.09D-15 for 1281 663. Iteration 2 A^-1*A deviation from unit magnitude is 1.22D-15 for 411. Iteration 2 A^-1*A deviation from orthogonality is 1.68D-15 for 2205 331. Error on total polarization charges = 0.01841 SCF Done: E(RB3LYP) = -691.367884559 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.000189083 0.000616700 0.000120427 2 6 0.000258009 -0.000118822 -0.000201193 3 6 0.000227441 0.000109342 -0.000184243 4 6 0.000416856 -0.000080640 -0.000181211 5 6 -0.000067100 -0.000024499 0.000142670 6 6 -0.000033271 0.000037348 0.000034212 7 6 0.000110709 -0.000006269 -0.000050171 8 6 -0.000057901 -0.000107776 0.000329524 9 1 -0.000111552 0.000036411 -0.000140058 10 1 0.000009304 0.000006498 0.000072486 11 1 0.000064122 -0.000021549 0.000033095 12 1 0.000080740 0.000001150 -0.000024977 13 1 -0.000251432 0.000113205 -0.000001424 14 8 -0.000502600 -0.000142154 0.000263083 15 6 -0.000224964 0.000448434 -0.000166209 16 6 -0.000102014 -0.000145114 0.000069168 17 6 0.000212585 0.000002596 0.000034745 18 6 -0.000095892 0.000185061 -0.000047923 19 6 -0.000092739 -0.000255698 -0.000040351 20 6 -0.000067143 0.000214477 0.000071082 21 1 0.000071184 -0.000045533 0.000006180 22 1 -0.000030571 0.000059293 -0.000016065 23 1 -0.000045550 -0.000054885 -0.000022803 24 1 0.000006837 -0.000058930 -0.000021695 25 1 0.000102951 -0.000081863 0.000014975 26 8 -0.000291907 -0.000704933 -0.000544564 27 1 -0.000153464 0.000177653 0.000285926 28 1 0.000378280 -0.000159503 0.000165317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704933 RMS 0.000197874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579382 RMS 0.000143257 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -7.17D-05 DEPred=-6.02D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 7.1352D-01 6.3285D-01 Trust test= 1.19D+00 RLast= 2.11D-01 DXMaxT set to 6.33D-01 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00111 0.00358 0.00934 0.01105 0.01520 Eigenvalues --- 0.01750 0.02028 0.02083 0.02093 0.02111 Eigenvalues --- 0.02118 0.02121 0.02128 0.02139 0.02142 Eigenvalues --- 0.02143 0.02150 0.02151 0.02153 0.02156 Eigenvalues --- 0.02166 0.02173 0.03643 0.05362 0.06278 Eigenvalues --- 0.08615 0.15852 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16031 0.16473 0.20667 0.21925 0.21996 Eigenvalues --- 0.22010 0.22015 0.22576 0.23455 0.23525 Eigenvalues --- 0.24784 0.25085 0.25625 0.25891 0.27698 Eigenvalues --- 0.30996 0.33058 0.34341 0.34954 0.35125 Eigenvalues --- 0.35179 0.35190 0.35192 0.35198 0.35210 Eigenvalues --- 0.35361 0.35446 0.35519 0.40287 0.41514 Eigenvalues --- 0.41844 0.41884 0.41934 0.45157 0.45388 Eigenvalues --- 0.45638 0.46048 0.46283 0.46395 0.46594 Eigenvalues --- 0.47006 0.52984 0.94103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.56390967D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48288 -0.19307 -0.28981 Iteration 1 RMS(Cart)= 0.02986409 RMS(Int)= 0.00028321 Iteration 2 RMS(Cart)= 0.00042798 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92994 0.00013 0.00109 0.00005 0.00114 2.93108 R2 2.85399 0.00020 0.00071 0.00056 0.00127 2.85526 R3 2.71721 -0.00057 -0.00186 -0.00156 -0.00342 2.71379 R4 2.05830 0.00030 -0.00018 0.00104 0.00086 2.05916 R5 2.82217 0.00036 -0.00146 0.00180 0.00035 2.82251 R6 2.30026 0.00058 -0.00010 0.00077 0.00068 2.30093 R7 2.64592 0.00016 -0.00030 0.00066 0.00036 2.64628 R8 2.64790 0.00019 -0.00010 0.00062 0.00053 2.64843 R9 2.62657 0.00014 -0.00002 0.00051 0.00049 2.62706 R10 2.04246 0.00001 0.00006 0.00012 0.00019 2.04265 R11 2.62977 0.00009 -0.00002 0.00033 0.00032 2.63009 R12 2.04638 0.00008 -0.00005 0.00036 0.00031 2.04669 R13 2.63463 0.00002 0.00008 0.00019 0.00027 2.63490 R14 2.04719 0.00007 -0.00001 0.00033 0.00032 2.04750 R15 2.62013 0.00011 -0.00012 0.00043 0.00031 2.62044 R16 2.04673 0.00007 0.00001 0.00030 0.00031 2.04704 R17 2.04476 0.00003 0.00004 0.00014 0.00019 2.04495 R18 2.63552 0.00009 -0.00056 0.00051 -0.00005 2.63547 R19 2.64007 0.00011 -0.00082 0.00050 -0.00032 2.63975 R20 2.63211 -0.00008 0.00021 -0.00012 0.00009 2.63220 R21 2.04927 0.00013 0.00011 0.00045 0.00055 2.04982 R22 2.62740 0.00017 -0.00011 0.00056 0.00045 2.62785 R23 2.04728 0.00006 0.00003 0.00026 0.00029 2.04757 R24 2.63324 0.00000 0.00010 0.00013 0.00023 2.63347 R25 2.04726 0.00006 0.00002 0.00027 0.00030 2.04755 R26 2.62613 0.00020 -0.00012 0.00065 0.00053 2.62666 R27 2.04732 0.00006 -0.00001 0.00027 0.00026 2.04758 R28 2.04844 -0.00003 0.00052 -0.00006 0.00046 2.04891 R29 1.82459 0.00031 0.00006 0.00059 0.00065 1.82524 A1 1.98584 0.00011 -0.00498 0.00116 -0.00383 1.98202 A2 1.88344 0.00050 0.00008 0.00298 0.00307 1.88652 A3 1.89133 -0.00036 0.00236 -0.00322 -0.00087 1.89045 A4 1.98516 -0.00056 0.00538 -0.00395 0.00144 1.98660 A5 1.88304 0.00023 -0.00240 0.00271 0.00030 1.88334 A6 1.82639 0.00006 -0.00009 0.00013 0.00005 1.82644 A7 2.06498 0.00009 0.00089 0.00035 0.00124 2.06622 A8 2.10474 -0.00007 -0.00111 -0.00054 -0.00165 2.10309 A9 2.11322 -0.00001 0.00020 0.00023 0.00043 2.11365 A10 2.14438 0.00025 -0.00076 0.00127 0.00051 2.14489 A11 2.06291 -0.00028 0.00090 -0.00143 -0.00053 2.06238 A12 2.07584 0.00002 -0.00015 0.00014 -0.00001 2.07584 A13 2.10110 -0.00009 0.00026 -0.00039 -0.00013 2.10097 A14 2.10736 -0.00020 0.00121 -0.00179 -0.00058 2.10678 A15 2.07466 0.00029 -0.00144 0.00216 0.00072 2.07538 A16 2.09677 0.00005 -0.00015 0.00025 0.00010 2.09687 A17 2.08982 -0.00001 -0.00012 0.00009 -0.00003 2.08978 A18 2.09660 -0.00005 0.00027 -0.00034 -0.00007 2.09653 A19 2.09347 0.00003 -0.00005 0.00007 0.00001 2.09348 A20 2.09465 -0.00001 0.00011 -0.00006 0.00005 2.09471 A21 2.09506 -0.00002 -0.00006 -0.00001 -0.00006 2.09500 A22 2.09369 -0.00001 0.00000 -0.00003 -0.00003 2.09366 A23 2.09603 -0.00001 0.00007 -0.00006 0.00001 2.09604 A24 2.09346 0.00001 -0.00007 0.00009 0.00002 2.09348 A25 2.10550 -0.00001 0.00009 -0.00004 0.00005 2.10555 A26 2.07471 -0.00018 0.00038 -0.00136 -0.00098 2.07374 A27 2.10297 0.00019 -0.00047 0.00139 0.00092 2.10389 A28 2.08585 -0.00029 0.00084 -0.00134 -0.00051 2.08534 A29 2.12463 0.00025 -0.00077 0.00112 0.00033 2.12496 A30 2.07267 0.00004 -0.00000 0.00023 0.00021 2.07288 A31 2.10838 0.00001 -0.00022 0.00004 -0.00018 2.10820 A32 2.08764 -0.00001 0.00025 -0.00007 0.00018 2.08782 A33 2.08716 0.00000 -0.00003 0.00002 -0.00001 2.08716 A34 2.09408 0.00002 0.00019 0.00000 0.00019 2.09428 A35 2.09107 -0.00002 -0.00015 -0.00003 -0.00018 2.09089 A36 2.09800 -0.00000 -0.00005 0.00004 -0.00002 2.09798 A37 2.08842 -0.00001 -0.00009 -0.00006 -0.00015 2.08827 A38 2.09846 -0.00002 0.00014 -0.00016 -0.00003 2.09844 A39 2.09630 0.00003 -0.00005 0.00023 0.00018 2.09648 A40 2.09759 0.00003 -0.00051 0.00031 -0.00020 2.09739 A41 2.09544 0.00001 0.00017 0.00001 0.00018 2.09562 A42 2.09013 -0.00003 0.00034 -0.00030 0.00003 2.09017 A43 2.10519 -0.00009 0.00064 -0.00051 0.00013 2.10531 A44 2.10284 -0.00004 0.00107 -0.00067 0.00039 2.10324 A45 2.07514 0.00012 -0.00170 0.00119 -0.00052 2.07463 A46 1.90628 -0.00005 0.00340 -0.00210 0.00131 1.90759 D1 2.86708 0.00005 0.00272 -0.00290 -0.00018 2.86690 D2 -0.29769 0.00016 0.00182 -0.00119 0.00063 -0.29707 D3 -1.19578 -0.00021 0.00621 -0.00488 0.00133 -1.19445 D4 1.92264 -0.00010 0.00531 -0.00317 0.00214 1.92477 D5 0.77269 -0.00006 0.00729 -0.00482 0.00248 0.77517 D6 -2.39208 0.00005 0.00639 -0.00311 0.00329 -2.38880 D7 -1.89533 0.00026 0.05119 0.00583 0.05700 -1.83833 D8 1.25518 0.00024 0.04589 0.00430 0.05017 1.30535 D9 2.22147 -0.00005 0.05071 0.00406 0.05477 2.27624 D10 -0.91121 -0.00006 0.04542 0.00252 0.04794 -0.86326 D11 0.20373 0.00004 0.04929 0.00440 0.05371 0.25744 D12 -2.92894 0.00003 0.04400 0.00286 0.04687 -2.88207 D13 -1.20291 0.00002 0.02918 0.00426 0.03344 -1.16947 D14 1.01782 0.00015 0.02666 0.00525 0.03191 1.04972 D15 3.06863 0.00018 0.02650 0.00655 0.03305 3.10168 D16 -0.01329 0.00007 -0.02929 0.01251 -0.01679 -0.03007 D17 3.13932 0.00012 -0.02864 0.01442 -0.01422 3.12510 D18 -3.13159 -0.00004 -0.02838 0.01081 -0.01757 3.13403 D19 0.02103 0.00001 -0.02772 0.01271 -0.01500 0.00602 D20 -3.12851 0.00006 0.00143 0.00286 0.00429 -3.12421 D21 0.02501 0.00009 -0.00126 0.00535 0.00409 0.02910 D22 0.00199 0.00001 0.00078 0.00093 0.00171 0.00370 D23 -3.12768 0.00004 -0.00191 0.00342 0.00150 -3.12618 D24 3.12850 -0.00005 0.00018 -0.00293 -0.00275 3.12574 D25 -0.00958 -0.00005 -0.00040 -0.00257 -0.00297 -0.01255 D26 -0.00252 -0.00001 0.00081 -0.00111 -0.00029 -0.00281 D27 -3.14060 -0.00001 0.00024 -0.00075 -0.00051 -3.14111 D28 -0.00026 -0.00000 -0.00167 -0.00006 -0.00174 -0.00200 D29 -3.13997 -0.00000 -0.00157 0.00003 -0.00154 -3.14151 D30 3.12963 -0.00004 0.00100 -0.00253 -0.00154 3.12809 D31 -0.01008 -0.00004 0.00110 -0.00244 -0.00135 -0.01143 D32 -0.00098 -0.00001 0.00097 -0.00064 0.00033 -0.00064 D33 3.14101 -0.00001 0.00109 -0.00068 0.00041 3.14141 D34 3.13872 -0.00000 0.00087 -0.00073 0.00014 3.13887 D35 -0.00248 -0.00001 0.00099 -0.00077 0.00021 -0.00226 D36 0.00045 0.00001 0.00061 0.00046 0.00107 0.00153 D37 3.14061 0.00001 0.00054 0.00044 0.00099 -3.14159 D38 -3.14153 0.00001 0.00050 0.00051 0.00100 -3.14053 D39 -0.00137 0.00001 0.00043 0.00049 0.00091 -0.00046 D40 0.00131 -0.00000 -0.00151 0.00042 -0.00109 0.00022 D41 3.13933 -0.00000 -0.00092 0.00005 -0.00087 3.13846 D42 -3.13885 -0.00000 -0.00144 0.00043 -0.00100 -3.13985 D43 -0.00083 -0.00000 -0.00085 0.00007 -0.00078 -0.00161 D44 -3.13696 0.00003 -0.00794 0.00295 -0.00500 3.14123 D45 0.00117 0.00002 -0.00804 0.00187 -0.00618 -0.00501 D46 -0.00403 0.00005 -0.00282 0.00445 0.00163 -0.00239 D47 3.13411 0.00004 -0.00291 0.00336 0.00045 3.13456 D48 3.12905 -0.00002 0.00734 -0.00183 0.00551 3.13457 D49 -0.01847 -0.00001 0.00825 -0.00122 0.00703 -0.01144 D50 -0.00368 -0.00004 0.00207 -0.00334 -0.00127 -0.00495 D51 3.13198 -0.00002 0.00298 -0.00274 0.00025 3.13223 D52 0.00697 -0.00002 0.00140 -0.00180 -0.00040 0.00658 D53 3.13963 -0.00001 0.00032 -0.00119 -0.00087 3.13876 D54 -3.13116 -0.00000 0.00150 -0.00071 0.00078 -3.13038 D55 0.00149 0.00000 0.00041 -0.00010 0.00031 0.00181 D56 -0.00218 -0.00003 0.00080 -0.00201 -0.00122 -0.00340 D57 3.13547 0.00001 -0.00093 0.00075 -0.00018 3.13529 D58 -3.13479 -0.00003 0.00188 -0.00263 -0.00075 -3.13554 D59 0.00286 0.00000 0.00016 0.00013 0.00029 0.00315 D60 -0.00547 0.00004 -0.00153 0.00310 0.00158 -0.00389 D61 -3.14008 0.00000 -0.00113 0.00087 -0.00026 -3.14034 D62 3.14006 0.00001 0.00019 0.00035 0.00054 3.14060 D63 0.00545 -0.00003 0.00059 -0.00188 -0.00130 0.00416 D64 0.00846 -0.00001 0.00008 -0.00040 -0.00033 0.00813 D65 -3.12730 -0.00003 -0.00083 -0.00099 -0.00182 -3.12912 D66 -3.14010 0.00003 -0.00032 0.00182 0.00150 -3.13860 D67 0.00733 0.00001 -0.00123 0.00124 0.00001 0.00734 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.114646 0.001800 NO RMS Displacement 0.029873 0.001200 NO Predicted change in Energy=-2.296883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023152 0.143222 -0.004893 2 6 0 0.001242 -0.095744 1.527455 3 6 0 1.319712 -0.072381 2.228854 4 6 0 2.534199 0.120521 1.558931 5 6 0 3.733689 0.112269 2.261612 6 6 0 3.735281 -0.085877 3.639217 7 6 0 2.531391 -0.275789 4.316515 8 6 0 1.334436 -0.268791 3.616431 9 1 0 0.394848 -0.418120 4.132091 10 1 0 2.529861 -0.430213 5.388698 11 1 0 4.671333 -0.092098 4.184857 12 1 0 4.666978 0.262589 1.733026 13 1 0 2.555107 0.288732 0.491382 14 8 0 -1.034891 -0.273856 2.141669 15 6 0 -1.321385 -0.267663 -0.659641 16 6 0 -1.367917 -1.437890 -1.416872 17 6 0 -2.550281 -1.842601 -2.032014 18 6 0 -3.700828 -1.072607 -1.901221 19 6 0 -3.663600 0.100370 -1.149702 20 6 0 -2.483844 0.496067 -0.530334 21 1 0 -2.481733 1.406219 0.058887 22 1 0 -4.556364 0.704917 -1.042312 23 1 0 -4.621171 -1.380743 -2.382916 24 1 0 -2.567608 -2.753295 -2.618846 25 1 0 -0.471722 -2.038074 -1.531908 26 8 0 0.342268 1.510435 -0.248844 27 1 0 -0.348260 2.091627 0.095113 28 1 0 0.778855 -0.440926 -0.455354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551061 0.000000 3 C 2.615223 1.493610 0.000000 4 C 2.997683 2.542367 1.400351 0.000000 5 C 4.387694 3.809648 2.421250 1.390182 0.000000 6 C 5.240023 4.289835 2.797191 2.410973 1.391784 7 C 5.037443 3.770004 2.422369 2.785918 2.412206 8 C 3.889317 2.484185 1.401487 2.413359 2.781575 9 H 4.195767 2.653861 2.144113 3.389411 3.863659 10 H 5.994791 4.627632 3.402517 3.869165 3.394431 11 H 6.296632 5.373226 3.880683 3.392350 2.149376 12 H 5.003192 4.683989 3.400328 2.144583 1.083063 13 H 2.629616 2.782714 2.162270 1.080923 2.133989 14 O 2.409419 1.217602 2.364815 3.637790 4.785691 15 C 1.510937 2.561696 3.918792 4.465230 5.850798 16 C 2.510377 3.513547 4.730675 5.148840 6.477702 17 C 3.799880 4.715039 6.022086 6.526919 7.857800 18 C 4.312726 5.139592 6.577522 7.229922 8.602625 19 C 3.816449 4.542763 6.023112 6.763860 8.145986 20 C 2.540787 3.280304 4.733212 5.448562 6.826419 21 H 2.764752 3.252345 4.620173 5.390985 6.719954 22 H 4.684203 5.293065 6.770007 7.575227 8.943832 23 H 5.396225 6.189421 7.633763 8.306099 9.674938 24 H 4.657984 5.554582 6.767478 7.193127 8.469751 25 H 2.700192 3.654592 4.606139 4.821657 6.058073 26 O 1.436077 2.418956 3.098336 3.162984 4.445109 27 H 1.977872 2.637868 3.466686 3.786369 5.027314 28 H 1.089660 2.157630 2.762847 2.730165 4.052033 6 7 8 9 10 6 C 0.000000 7 C 1.394327 0.000000 8 C 2.407910 1.386675 0.000000 9 H 3.392904 2.149206 1.082141 0.000000 10 H 2.152275 1.083247 2.143835 2.477395 0.000000 11 H 1.083492 2.151843 3.389574 4.289219 2.479810 12 H 2.150129 3.394848 3.864636 4.946712 4.290825 13 H 3.382604 3.866639 3.401000 4.291983 4.949871 14 O 5.003251 4.177119 2.790817 2.454943 4.824427 15 C 6.639510 6.293336 5.033705 5.092032 7.172233 16 C 7.309898 7.030421 5.831265 5.910859 7.907204 17 C 8.646226 8.281432 7.033693 6.978475 9.103277 18 C 9.325546 8.839441 7.512955 7.321460 9.611300 19 C 8.815433 8.270365 6.916117 6.681105 9.021704 20 C 7.510083 7.017144 5.688580 5.555252 7.812182 21 H 7.327781 6.788812 5.479501 5.309795 7.542907 22 H 9.554761 8.939524 7.573211 7.249149 9.636441 23 H 10.381381 9.862173 8.526305 8.278431 10.603715 24 H 9.273882 8.957515 7.763852 7.733326 9.772495 25 H 6.946257 6.806496 5.735675 5.954500 7.712944 26 O 5.401645 5.368926 4.369256 4.786928 6.350871 27 H 5.829023 5.631811 4.561000 4.811261 6.531868 28 H 5.062808 5.086196 4.113118 4.603545 6.100744 11 12 13 14 15 11 H 0.000000 12 H 2.477357 0.000000 13 H 4.273781 2.449972 0.000000 14 O 6.063716 5.741608 3.990994 0.000000 15 C 7.707961 6.470434 4.081864 2.815929 0.000000 16 C 8.346441 7.016655 4.691777 3.758869 1.394631 17 C 9.688419 8.408101 6.080714 4.709246 2.423638 18 C 10.396867 9.220123 6.834802 4.908176 2.802000 19 C 9.897761 8.816743 6.434357 4.228863 2.421070 20 C 8.589269 7.504104 5.145670 3.135579 1.396895 21 H 8.392553 7.430659 5.177411 3.042037 2.159762 22 H 10.635268 9.642001 7.286868 4.847320 3.399624 23 H 11.451939 10.291319 7.908711 5.878647 3.885514 24 H 10.284679 8.965132 6.720837 5.582056 3.401459 25 H 7.932165 6.508385 4.320812 4.113975 2.148750 26 O 6.400517 4.918134 2.633846 3.285546 2.469439 27 H 6.833080 5.583972 3.440494 3.202400 2.661367 28 H 6.066682 4.516795 2.140976 3.172084 2.117253 16 17 18 19 20 16 C 0.000000 17 C 1.392901 0.000000 18 C 2.410498 1.390596 0.000000 19 C 2.776290 2.406884 1.393572 0.000000 20 C 2.402381 2.780076 2.412699 1.389969 0.000000 21 H 3.392257 3.864117 3.387152 2.136057 1.084234 22 H 3.859807 3.390240 2.151571 1.083530 2.145012 23 H 3.394138 2.150589 1.083517 2.152083 3.394502 24 H 2.148090 1.083529 2.150322 3.391606 3.863580 25 H 1.084720 2.146793 3.390523 3.860972 3.387278 26 O 3.603005 4.773823 5.074355 4.341291 3.015807 27 H 3.972818 4.985149 5.023687 4.062775 2.738195 28 H 2.554816 3.941280 4.749433 4.528855 3.395407 21 22 23 24 25 21 H 0.000000 22 H 2.451236 0.000000 23 H 4.278640 2.480201 0.000000 24 H 4.947645 4.289503 2.481266 0.000000 25 H 4.293475 4.944492 4.286517 2.466924 0.000000 26 O 2.842629 5.027430 6.127716 5.680113 3.860148 27 H 2.241161 4.574368 6.037860 5.980330 4.440367 28 H 3.782569 5.488355 5.810253 4.607229 2.296474 26 27 28 26 O 0.000000 27 H 0.965878 0.000000 28 H 2.010240 2.826168 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 0.482143 -0.672506 0.313710 2 6 0 -0.486238 0.515256 0.074443 3 6 0 -1.946561 0.227035 -0.049081 4 6 0 -2.473255 -1.069294 0.006651 5 6 0 -3.840144 -1.279422 -0.135009 6 6 0 -4.696524 -0.199995 -0.331260 7 6 0 -4.182908 1.095164 -0.385198 8 6 0 -2.819506 1.305795 -0.245066 9 1 0 -2.410358 2.306675 -0.288274 10 1 0 -4.847276 1.937032 -0.537837 11 1 0 -5.761510 -0.366090 -0.441592 12 1 0 -4.236347 -2.286414 -0.090121 13 1 0 -1.827913 -1.920748 0.170830 14 8 0 -0.062745 1.655208 0.013468 15 6 0 1.930695 -0.333341 0.049902 16 6 0 2.546573 -0.806955 -1.108277 17 6 0 3.880385 -0.510468 -1.378857 18 6 0 4.616407 0.259829 -0.485173 19 6 0 4.011066 0.734680 0.676774 20 6 0 2.677360 0.443746 0.938691 21 1 0 2.224395 0.833759 1.843277 22 1 0 4.577835 1.336455 1.377257 23 1 0 5.655864 0.487898 -0.688949 24 1 0 4.343589 -0.889021 -2.282282 25 1 0 1.981630 -1.417118 -1.804811 26 8 0 0.237891 -1.188485 1.631444 27 1 0 0.501322 -0.529165 2.286288 28 1 0 0.200642 -1.484189 -0.356580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5928149 0.2525746 0.2441956 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 988.3132313970 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= 1.05D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.69D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999831 -0.018351 -0.000626 0.000618 Ang= -2.11 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= 14731968. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 177. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1621 554. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 177. Iteration 1 A^-1*A deviation from orthogonality is 7.94D-11 for 2151 2140. Error on total polarization charges = 0.01838 SCF Done: E(RB3LYP) = -691.367904948 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 0.000220807 0.000188145 0.000154002 2 6 -0.000066610 -0.000103092 -0.000147522 3 6 0.000211171 0.000037558 -0.000053605 4 6 0.000291084 -0.000003207 -0.000044905 5 6 -0.000134185 0.000019230 0.000073957 6 6 -0.000077470 0.000017538 -0.000028839 7 6 0.000013704 0.000008501 -0.000063800 8 6 -0.000006169 -0.000089531 0.000175621 9 1 0.000005471 0.000028729 -0.000084228 10 1 0.000007241 0.000009997 -0.000045543 11 1 -0.000035417 -0.000012087 -0.000038880 12 1 -0.000026767 0.000006830 0.000031338 13 1 -0.000165149 0.000037959 0.000034102 14 8 0.000003663 0.000007444 0.000035320 15 6 -0.000313238 0.000355836 0.000063813 16 6 -0.000051442 -0.000119059 -0.000121335 17 6 0.000207860 0.000021337 0.000034156 18 6 -0.000100041 0.000167293 0.000077199 19 6 0.000001660 -0.000285950 -0.000132216 20 6 -0.000005642 0.000139808 0.000043270 21 1 0.000011075 -0.000105739 -0.000073550 22 1 0.000037800 -0.000020448 0.000006144 23 1 0.000054934 -0.000000204 0.000008547 24 1 -0.000004698 0.000032176 0.000022754 25 1 -0.000034302 -0.000022844 0.000038307 26 8 -0.000387548 -0.000160859 -0.000260654 27 1 0.000213280 -0.000078620 0.000113617 28 1 0.000128926 -0.000076737 0.000182929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387548 RMS 0.000122543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320157 RMS 0.000081860 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.04D-05 DEPred=-2.30D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.0643D+00 4.3172D-01 Trust test= 8.88D-01 RLast= 1.44D-01 DXMaxT set to 6.33D-01 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00087 0.00363 0.00914 0.01071 0.01519 Eigenvalues --- 0.01763 0.02032 0.02080 0.02093 0.02112 Eigenvalues --- 0.02117 0.02123 0.02126 0.02139 0.02143 Eigenvalues --- 0.02146 0.02151 0.02152 0.02154 0.02159 Eigenvalues --- 0.02166 0.02172 0.03582 0.05376 0.06291 Eigenvalues --- 0.08571 0.15739 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16051 0.16473 0.20369 0.21924 0.21998 Eigenvalues --- 0.22009 0.22033 0.22414 0.23430 0.23504 Eigenvalues --- 0.24778 0.25103 0.25373 0.25947 0.28038 Eigenvalues --- 0.30928 0.33060 0.34483 0.35058 0.35155 Eigenvalues --- 0.35179 0.35191 0.35192 0.35199 0.35210 Eigenvalues --- 0.35365 0.35505 0.35568 0.40048 0.41496 Eigenvalues --- 0.41782 0.41906 0.41954 0.45251 0.45627 Eigenvalues --- 0.45690 0.46036 0.46284 0.46346 0.46622 Eigenvalues --- 0.47872 0.53512 0.94511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.16359029D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89417 -0.82124 -0.20629 0.13336 Iteration 1 RMS(Cart)= 0.02872677 RMS(Int)= 0.00026045 Iteration 2 RMS(Cart)= 0.00039039 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93108 -0.00014 0.00105 -0.00125 -0.00020 2.93088 R2 2.85526 0.00013 0.00116 0.00018 0.00134 2.85660 R3 2.71379 -0.00025 -0.00316 0.00025 -0.00291 2.71088 R4 2.05916 0.00006 0.00070 -0.00012 0.00058 2.05974 R5 2.82251 0.00005 0.00038 -0.00051 -0.00013 2.82238 R6 2.30093 0.00001 0.00065 -0.00047 0.00018 2.30111 R7 2.64628 -0.00005 0.00032 -0.00040 -0.00008 2.64620 R8 2.64843 -0.00000 0.00049 -0.00032 0.00017 2.64860 R9 2.62706 -0.00014 0.00040 -0.00062 -0.00022 2.62684 R10 2.04265 -0.00003 0.00018 -0.00021 -0.00003 2.04262 R11 2.63009 -0.00007 0.00024 -0.00033 -0.00009 2.63000 R12 2.04669 -0.00004 0.00027 -0.00032 -0.00005 2.04664 R13 2.63490 -0.00009 0.00021 -0.00029 -0.00008 2.63481 R14 2.04750 -0.00005 0.00027 -0.00034 -0.00008 2.04743 R15 2.62044 -0.00011 0.00025 -0.00048 -0.00024 2.62020 R16 2.04704 -0.00005 0.00027 -0.00034 -0.00006 2.04698 R17 2.04495 -0.00005 0.00014 -0.00022 -0.00008 2.04487 R18 2.63547 0.00008 -0.00004 0.00021 0.00017 2.63564 R19 2.63975 -0.00005 -0.00016 -0.00053 -0.00069 2.63906 R20 2.63220 -0.00020 0.00001 -0.00049 -0.00047 2.63173 R21 2.04982 -0.00002 0.00051 -0.00037 0.00013 2.04996 R22 2.62785 0.00000 0.00039 -0.00022 0.00017 2.62802 R23 2.04757 -0.00004 0.00025 -0.00029 -0.00004 2.04753 R24 2.63347 -0.00020 0.00017 -0.00068 -0.00051 2.63296 R25 2.04755 -0.00005 0.00026 -0.00035 -0.00009 2.04746 R26 2.62666 0.00005 0.00050 -0.00016 0.00035 2.62701 R27 2.04758 -0.00004 0.00022 -0.00028 -0.00006 2.04752 R28 2.04891 -0.00013 0.00033 -0.00040 -0.00007 2.04883 R29 1.82524 -0.00016 0.00063 -0.00098 -0.00035 1.82489 A1 1.98202 0.00010 -0.00263 -0.00052 -0.00316 1.97885 A2 1.88652 0.00022 0.00229 0.00133 0.00363 1.89014 A3 1.89045 -0.00022 -0.00082 -0.00155 -0.00237 1.88808 A4 1.98660 -0.00024 0.00101 0.00058 0.00159 1.98819 A5 1.88334 0.00010 0.00034 -0.00017 0.00016 1.88350 A6 1.82644 0.00003 -0.00012 0.00025 0.00013 1.82657 A7 2.06622 -0.00008 0.00094 -0.00046 0.00048 2.06671 A8 2.10309 0.00008 -0.00123 0.00035 -0.00088 2.10221 A9 2.11365 0.00000 0.00034 0.00010 0.00045 2.11409 A10 2.14489 0.00002 0.00047 -0.00051 -0.00004 2.14486 A11 2.06238 -0.00011 -0.00051 -0.00002 -0.00053 2.06185 A12 2.07584 0.00009 0.00002 0.00053 0.00055 2.07638 A13 2.10097 -0.00008 -0.00014 -0.00032 -0.00046 2.10051 A14 2.10678 -0.00012 -0.00058 -0.00045 -0.00103 2.10575 A15 2.07538 0.00020 0.00071 0.00077 0.00148 2.07686 A16 2.09687 0.00002 0.00008 -0.00002 0.00007 2.09694 A17 2.08978 0.00001 -0.00001 0.00006 0.00005 2.08983 A18 2.09653 -0.00002 -0.00007 -0.00004 -0.00011 2.09642 A19 2.09348 0.00006 0.00005 0.00024 0.00029 2.09378 A20 2.09471 -0.00004 0.00001 -0.00022 -0.00021 2.09450 A21 2.09500 -0.00002 -0.00006 -0.00003 -0.00008 2.09491 A22 2.09366 -0.00002 -0.00003 -0.00011 -0.00014 2.09352 A23 2.09604 0.00000 -0.00000 0.00005 0.00005 2.09609 A24 2.09348 0.00002 0.00003 0.00006 0.00009 2.09357 A25 2.10555 -0.00006 0.00001 -0.00032 -0.00031 2.10525 A26 2.07374 -0.00004 -0.00099 0.00039 -0.00060 2.07314 A27 2.10389 0.00011 0.00097 -0.00007 0.00091 2.10480 A28 2.08534 -0.00031 -0.00069 -0.00093 -0.00162 2.08372 A29 2.12496 0.00032 0.00052 0.00103 0.00155 2.12651 A30 2.07288 -0.00001 0.00018 -0.00010 0.00007 2.07296 A31 2.10820 0.00003 -0.00012 0.00014 0.00001 2.10822 A32 2.08782 -0.00000 0.00011 0.00014 0.00026 2.08807 A33 2.08716 -0.00002 0.00001 -0.00028 -0.00027 2.08689 A34 2.09428 0.00000 0.00017 -0.00008 0.00009 2.09436 A35 2.09089 0.00001 -0.00016 0.00018 0.00002 2.09091 A36 2.09798 -0.00001 -0.00001 -0.00010 -0.00011 2.09787 A37 2.08827 -0.00001 -0.00013 -0.00012 -0.00025 2.08801 A38 2.09844 -0.00001 -0.00005 0.00004 -0.00001 2.09843 A39 2.09648 0.00002 0.00018 0.00008 0.00026 2.09674 A40 2.09739 0.00008 -0.00012 0.00040 0.00028 2.09767 A41 2.09562 -0.00002 0.00014 -0.00013 0.00001 2.09563 A42 2.09017 -0.00005 -0.00000 -0.00028 -0.00028 2.08988 A43 2.10531 -0.00009 0.00003 -0.00023 -0.00019 2.10512 A44 2.10324 0.00003 0.00027 0.00049 0.00075 2.10399 A45 2.07463 0.00006 -0.00029 -0.00026 -0.00055 2.07407 A46 1.90759 0.00003 0.00082 0.00101 0.00183 1.90942 D1 2.86690 0.00004 0.00672 -0.00195 0.00478 2.87167 D2 -0.29707 0.00007 0.00944 -0.00196 0.00748 -0.28958 D3 -1.19445 -0.00004 0.00793 -0.00051 0.00742 -1.18703 D4 1.92477 -0.00001 0.01064 -0.00052 0.01012 1.93490 D5 0.77517 -0.00000 0.00853 -0.00033 0.00820 0.78336 D6 -2.38880 0.00003 0.01124 -0.00033 0.01090 -2.37790 D7 -1.83833 0.00012 0.04878 -0.00102 0.04776 -1.79056 D8 1.30535 0.00014 0.04374 -0.00023 0.04352 1.34887 D9 2.27624 -0.00005 0.04700 -0.00290 0.04410 2.32034 D10 -0.86326 -0.00004 0.04195 -0.00210 0.03985 -0.82341 D11 0.25744 -0.00002 0.04635 -0.00342 0.04292 0.30036 D12 -2.88207 -0.00000 0.04131 -0.00263 0.03867 -2.84339 D13 -1.16947 0.00003 0.02879 0.00886 0.03764 -1.13183 D14 1.04972 0.00015 0.02789 0.00967 0.03756 1.08728 D15 3.10168 0.00017 0.02877 0.00992 0.03868 3.14036 D16 -0.03007 0.00009 -0.00843 0.00391 -0.00452 -0.03459 D17 3.12510 0.00009 -0.00703 0.00399 -0.00304 3.12206 D18 3.13403 0.00006 -0.01114 0.00392 -0.00722 3.12681 D19 0.00602 0.00006 -0.00974 0.00399 -0.00575 0.00027 D20 -3.12421 -0.00000 0.00334 -0.00144 0.00191 -3.12230 D21 0.02910 0.00003 0.00352 -0.00067 0.00285 0.03194 D22 0.00370 -0.00000 0.00193 -0.00152 0.00042 0.00411 D23 -3.12618 0.00002 0.00211 -0.00076 0.00135 -3.12483 D24 3.12574 -0.00001 -0.00219 0.00065 -0.00154 3.12420 D25 -0.01255 -0.00001 -0.00221 0.00023 -0.00197 -0.01452 D26 -0.00281 -0.00001 -0.00086 0.00074 -0.00012 -0.00293 D27 -3.14111 -0.00001 -0.00087 0.00032 -0.00055 3.14152 D28 -0.00200 0.00002 -0.00146 0.00129 -0.00017 -0.00216 D29 -3.14151 0.00001 -0.00140 0.00106 -0.00033 3.14134 D30 3.12809 -0.00002 -0.00164 0.00053 -0.00110 3.12699 D31 -0.01143 -0.00002 -0.00158 0.00031 -0.00127 -0.01270 D32 -0.00064 -0.00002 -0.00013 -0.00026 -0.00038 -0.00103 D33 3.14141 -0.00002 0.00017 -0.00061 -0.00044 3.14097 D34 3.13887 -0.00001 -0.00019 -0.00003 -0.00021 3.13865 D35 -0.00226 -0.00001 0.00011 -0.00038 -0.00027 -0.00253 D36 0.00153 0.00000 0.00120 -0.00053 0.00068 0.00221 D37 -3.14159 0.00001 0.00115 -0.00031 0.00084 -3.14074 D38 -3.14053 0.00000 0.00091 -0.00018 0.00073 -3.13980 D39 -0.00046 0.00001 0.00086 0.00004 0.00090 0.00044 D40 0.00022 0.00001 -0.00070 0.00028 -0.00043 -0.00020 D41 3.13846 0.00001 -0.00069 0.00071 0.00001 3.13848 D42 -3.13985 0.00001 -0.00065 0.00006 -0.00059 -3.14044 D43 -0.00161 0.00001 -0.00064 0.00049 -0.00015 -0.00176 D44 3.14123 0.00003 -0.00362 0.00019 -0.00343 3.13780 D45 -0.00501 0.00004 -0.00458 0.00134 -0.00323 -0.00824 D46 -0.00239 0.00001 0.00128 -0.00059 0.00069 -0.00170 D47 3.13456 0.00002 0.00032 0.00057 0.00089 3.13544 D48 3.13457 -0.00001 0.00411 0.00033 0.00444 3.13901 D49 -0.01144 -0.00001 0.00572 -0.00047 0.00526 -0.00619 D50 -0.00495 0.00000 -0.00090 0.00112 0.00022 -0.00473 D51 3.13223 0.00001 0.00071 0.00032 0.00104 3.13326 D52 0.00658 -0.00001 -0.00032 -0.00040 -0.00071 0.00586 D53 3.13876 -0.00000 -0.00066 0.00011 -0.00055 3.13821 D54 -3.13038 -0.00002 0.00064 -0.00155 -0.00091 -3.13129 D55 0.00181 -0.00001 0.00030 -0.00104 -0.00074 0.00106 D56 -0.00340 0.00000 -0.00103 0.00086 -0.00018 -0.00357 D57 3.13529 0.00000 -0.00016 -0.00009 -0.00025 3.13504 D58 -3.13554 -0.00001 -0.00069 0.00035 -0.00034 -3.13588 D59 0.00315 -0.00001 0.00018 -0.00060 -0.00042 0.00273 D60 -0.00389 0.00001 0.00141 -0.00033 0.00108 -0.00281 D61 -3.14034 -0.00000 -0.00050 0.00030 -0.00020 -3.14054 D62 3.14060 0.00001 0.00054 0.00062 0.00116 -3.14143 D63 0.00416 -0.00000 -0.00138 0.00125 -0.00012 0.00403 D64 0.00813 -0.00001 -0.00044 -0.00067 -0.00111 0.00702 D65 -3.12912 -0.00002 -0.00203 0.00011 -0.00191 -3.13103 D66 -3.13860 -0.00000 0.00147 -0.00130 0.00017 -3.13843 D67 0.00734 -0.00000 -0.00012 -0.00052 -0.00064 0.00671 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.107562 0.001800 NO RMS Displacement 0.028728 0.001200 NO Predicted change in Energy=-1.093453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024882 0.154675 -0.006415 2 6 0 0.003098 -0.107392 1.521983 3 6 0 1.321003 -0.077952 2.224069 4 6 0 2.533471 0.135519 1.556824 5 6 0 3.732604 0.129704 2.259905 6 6 0 3.735644 -0.086214 3.634788 7 6 0 2.533617 -0.296021 4.309427 8 6 0 1.336916 -0.291872 3.609134 9 1 0 0.398241 -0.456450 4.121717 10 1 0 2.533413 -0.463503 5.379615 11 1 0 4.671645 -0.090850 4.180453 12 1 0 4.664630 0.295650 1.733826 13 1 0 2.551490 0.318603 0.491687 14 8 0 -1.030827 -0.310919 2.132195 15 6 0 -1.322717 -0.258416 -0.662204 16 6 0 -1.374531 -1.448478 -1.387679 17 6 0 -2.555979 -1.859339 -1.999928 18 6 0 -3.700806 -1.076439 -1.897725 19 6 0 -3.658318 0.115428 -1.177352 20 6 0 -2.478999 0.518201 -0.561314 21 1 0 -2.473235 1.444571 0.001968 22 1 0 -4.546346 0.730367 -1.092343 23 1 0 -4.620372 -1.389454 -2.377646 24 1 0 -2.577305 -2.785233 -2.562294 25 1 0 -0.483123 -2.059749 -1.479932 26 8 0 0.331684 1.525269 -0.234950 27 1 0 -0.343661 2.100370 0.146795 28 1 0 0.780091 -0.419780 -0.464723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550955 0.000000 3 C 2.615450 1.493540 0.000000 4 C 2.998208 2.542244 1.400308 0.000000 5 C 4.388112 3.809193 2.420790 1.390063 0.000000 6 C 5.240033 4.289090 2.796550 2.410875 1.391738 7 C 5.037413 3.769476 2.422129 2.786225 2.412333 8 C 3.889227 2.483808 1.401578 2.413790 2.781630 9 H 4.194518 2.652659 2.143787 3.389441 3.863664 10 H 5.994692 4.627163 3.402361 3.869439 3.394488 11 H 6.296627 5.372436 3.880001 3.392117 2.149174 12 H 5.003982 4.683717 3.399965 2.144484 1.083038 13 H 2.629195 2.781597 2.161597 1.080908 2.134785 14 O 2.408808 1.217696 2.365126 3.637936 4.785471 15 C 1.511648 2.559544 3.918213 4.466482 5.851976 16 C 2.509889 3.487479 4.710516 5.143114 6.471348 17 C 3.799578 4.692766 6.003871 6.521690 7.851671 18 C 4.313364 5.133455 6.573030 7.229728 8.602107 19 C 3.817655 4.554342 6.033299 6.768631 8.151114 20 C 2.542195 3.300348 4.749081 5.455072 6.833316 21 H 2.767370 3.294126 4.653176 5.403545 6.733468 22 H 4.685542 5.313566 6.788059 7.582595 8.952060 23 H 5.396814 6.182820 7.628614 8.305605 9.674033 24 H 4.657300 5.523643 6.740582 7.184564 8.459634 25 H 2.699058 3.613807 4.571872 4.810502 6.045861 26 O 1.434537 2.420819 3.097716 3.160653 4.442765 27 H 1.977581 2.624042 3.439659 3.758552 4.996468 28 H 1.089966 2.155992 2.763880 2.733012 4.054980 6 7 8 9 10 6 C 0.000000 7 C 1.394283 0.000000 8 C 2.407665 1.386550 0.000000 9 H 3.392998 2.149605 1.082099 0.000000 10 H 2.152238 1.083214 2.143751 2.478168 0.000000 11 H 1.083453 2.151719 3.389283 4.289417 2.479697 12 H 2.149998 3.394851 3.864666 4.946692 4.290708 13 H 3.383073 3.866939 3.400933 4.291190 4.950137 14 O 5.002752 4.176820 2.790684 2.453898 4.824192 15 C 6.639338 6.292046 5.031808 5.087909 7.170452 16 C 7.293478 7.004198 5.801536 5.871992 7.876451 17 C 8.630094 8.255659 7.005223 6.940465 9.072372 18 C 9.321483 8.832090 7.504644 7.308917 9.602128 19 C 8.824286 8.283362 6.930274 6.697974 9.036953 20 C 7.522923 7.036575 5.710521 5.582046 7.834708 21 H 7.354649 6.830259 5.526675 5.369506 7.591203 22 H 9.570995 8.964289 7.600107 7.283125 9.666156 23 H 10.376454 9.853533 8.516777 8.264303 10.592881 24 H 9.248884 8.918422 7.721690 7.678093 9.725420 25 H 6.917601 6.762258 5.686521 5.892864 7.661650 26 O 5.399879 5.368144 4.369150 4.786668 6.350289 27 H 5.795513 5.599011 4.531550 4.784115 6.498723 28 H 5.064835 5.087502 4.113724 4.602455 6.101831 11 12 13 14 15 11 H 0.000000 12 H 2.476976 0.000000 13 H 4.274307 2.451285 0.000000 14 O 6.063166 5.741503 3.990058 0.000000 15 C 7.707904 6.472734 4.083368 2.810093 0.000000 16 C 8.330876 7.018351 4.697684 3.715063 1.394721 17 C 9.672808 8.409643 6.085870 4.668847 2.423509 18 C 10.392958 9.222327 6.837151 4.894391 2.801960 19 C 9.906407 8.819235 6.433404 4.247185 2.420778 20 C 8.601570 7.506573 5.143391 3.168538 1.396532 21 H 8.418229 7.434277 5.172571 3.114507 2.159856 22 H 10.651204 9.644600 7.284091 4.882704 3.399190 23 H 11.447123 10.293447 7.911140 5.864021 3.885424 24 H 10.260196 8.966277 6.727937 5.527391 3.401344 25 H 7.904945 6.509648 4.330441 4.050414 2.149046 26 O 6.398663 4.915534 2.628989 3.291109 2.470045 27 H 6.798907 5.555057 3.416949 3.198176 2.678974 28 H 6.068777 4.520521 2.144245 3.167848 2.118216 16 17 18 19 20 16 C 0.000000 17 C 1.392650 0.000000 18 C 2.410418 1.390686 0.000000 19 C 2.775919 2.406551 1.393302 0.000000 20 C 2.402199 2.779970 2.412817 1.390152 0.000000 21 H 3.392345 3.863969 3.386924 2.135846 1.084195 22 H 3.859405 3.389963 2.151308 1.083499 2.144978 23 H 3.393966 2.150624 1.083469 2.151958 3.394656 24 H 2.147860 1.083508 2.150322 3.391237 3.863453 25 H 1.084790 2.146460 3.390418 3.860675 3.387213 26 O 3.617061 4.786367 5.078846 4.335422 3.003437 27 H 4.001453 5.018174 5.053969 4.084154 2.750335 28 H 2.559778 3.944432 4.750066 4.527003 3.392757 21 22 23 24 25 21 H 0.000000 22 H 2.450590 0.000000 23 H 4.278371 2.480146 0.000000 24 H 4.947475 4.289210 2.481213 0.000000 25 H 4.293814 4.944164 4.286259 2.466462 0.000000 26 O 2.816063 5.016191 6.132668 5.697296 3.881527 27 H 2.232965 4.590745 6.069756 6.016432 4.469036 28 H 3.778589 5.485223 5.810726 4.611646 2.305614 26 27 28 26 O 0.000000 27 H 0.965692 0.000000 28 H 2.009249 2.826292 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 0.481849 -0.692329 0.284042 2 6 0 -0.483560 0.506879 0.096030 3 6 0 -1.944907 0.228686 -0.037149 4 6 0 -2.475106 -1.067363 -0.040020 5 6 0 -3.842608 -1.266478 -0.190242 6 6 0 -4.695692 -0.176618 -0.336486 7 6 0 -4.178520 1.118191 -0.331193 8 6 0 -2.814511 1.318174 -0.182843 9 1 0 -2.401577 2.318382 -0.180136 10 1 0 -4.840617 1.968038 -0.444066 11 1 0 -5.761126 -0.334452 -0.453994 12 1 0 -4.242008 -2.273181 -0.191267 13 1 0 -1.831249 -1.926413 0.085850 14 8 0 -0.055667 1.646796 0.079277 15 6 0 1.931083 -0.340089 0.037611 16 6 0 2.530729 -0.711742 -1.165529 17 6 0 3.862610 -0.398299 -1.424992 18 6 0 4.613200 0.287205 -0.475936 19 6 0 4.023807 0.660457 0.730127 20 6 0 2.691858 0.352334 0.982107 21 1 0 2.252619 0.661956 1.923745 22 1 0 4.601757 1.195616 1.474137 23 1 0 5.651417 0.527658 -0.671363 24 1 0 4.313217 -0.697626 -2.363793 25 1 0 1.954444 -1.255083 -1.906776 26 8 0 0.235191 -1.271256 1.573189 27 1 0 0.465146 -0.633249 2.260669 28 1 0 0.200398 -1.470011 -0.425902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5929008 0.2524704 0.2446814 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 988.4453737355 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= 1.06D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.60D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999571 -0.029287 -0.000441 0.000546 Ang= -3.36 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= 14878587. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 521 467. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2211. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 2216 1923. Error on total polarization charges = 0.01841 SCF Done: E(RB3LYP) = -691.367912688 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 0.000102585 -0.000066267 0.000151896 2 6 -0.000152783 -0.000152915 -0.000107327 3 6 0.000036076 -0.000026572 0.000055153 4 6 0.000090023 0.000071720 -0.000019709 5 6 -0.000042701 0.000007182 -0.000002977 6 6 -0.000025986 0.000008538 -0.000004105 7 6 0.000012037 0.000004342 -0.000000198 8 6 -0.000019701 -0.000019756 -0.000012205 9 1 0.000020368 0.000002864 -0.000008218 10 1 0.000012619 -0.000008846 -0.000027203 11 1 -0.000014841 0.000008900 -0.000017163 12 1 -0.000010620 0.000014779 0.000024001 13 1 -0.000039860 -0.000013700 0.000032250 14 8 0.000083113 0.000111623 0.000008358 15 6 -0.000133960 0.000243063 0.000071358 16 6 -0.000005852 -0.000076304 -0.000154490 17 6 0.000153660 -0.000039528 0.000028121 18 6 -0.000102270 0.000118971 0.000067179 19 6 -0.000003279 -0.000172258 -0.000131072 20 6 0.000027551 0.000055652 0.000078796 21 1 0.000077220 -0.000054959 -0.000118129 22 1 0.000008028 -0.000010382 0.000015512 23 1 0.000023686 -0.000002390 0.000005365 24 1 -0.000003326 0.000018761 0.000005074 25 1 -0.000042229 0.000039130 0.000029039 26 8 -0.000204729 0.000062764 -0.000237044 27 1 0.000134836 -0.000047700 0.000160678 28 1 0.000020334 -0.000076711 0.000107061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243063 RMS 0.000081818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172160 RMS 0.000052603 Search for a local minimum. Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 DE= -7.74D-06 DEPred=-1.09D-05 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.0643D+00 3.8037D-01 Trust test= 7.08D-01 RLast= 1.27D-01 DXMaxT set to 6.33D-01 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00015 0.00365 0.00804 0.00976 0.01507 Eigenvalues --- 0.01766 0.02044 0.02083 0.02110 0.02111 Eigenvalues --- 0.02119 0.02125 0.02132 0.02141 0.02143 Eigenvalues --- 0.02148 0.02151 0.02152 0.02154 0.02159 Eigenvalues --- 0.02167 0.02400 0.04024 0.05354 0.06304 Eigenvalues --- 0.08584 0.15721 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16031 Eigenvalues --- 0.16202 0.16722 0.20065 0.21926 0.21998 Eigenvalues --- 0.22012 0.22030 0.22668 0.23501 0.23638 Eigenvalues --- 0.24784 0.25021 0.25289 0.28042 0.28352 Eigenvalues --- 0.31300 0.33108 0.34694 0.34997 0.35179 Eigenvalues --- 0.35188 0.35191 0.35196 0.35210 0.35250 Eigenvalues --- 0.35375 0.35394 0.35523 0.40886 0.41516 Eigenvalues --- 0.41906 0.41975 0.42817 0.45359 0.45589 Eigenvalues --- 0.45651 0.46043 0.46263 0.46295 0.46602 Eigenvalues --- 0.47490 0.53544 0.95032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-9.11028517D-05. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.53101 -0.34893 -0.12007 0.00000 Iteration 1 RMS(Cart)= 0.09478395 RMS(Int)= 0.00287643 Iteration 2 RMS(Cart)= 0.00429262 RMS(Int)= 0.00001729 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00001687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93088 -0.00009 0.00035 -0.00041 -0.00006 2.93082 R2 2.85660 0.00001 0.00343 0.00025 0.00368 2.86028 R3 2.71088 0.00001 -0.00781 -0.00069 -0.00850 2.70238 R4 2.05974 0.00001 0.00150 0.00025 0.00174 2.06148 R5 2.82238 0.00003 -0.00035 -0.00004 -0.00038 2.82200 R6 2.30111 -0.00009 0.00068 -0.00024 0.00044 2.30155 R7 2.64620 0.00001 -0.00005 0.00011 0.00005 2.64625 R8 2.64860 -0.00003 0.00058 -0.00013 0.00046 2.64905 R9 2.62684 -0.00007 -0.00024 -0.00011 -0.00034 2.62649 R10 2.04262 -0.00003 0.00005 -0.00021 -0.00016 2.04246 R11 2.63000 -0.00004 -0.00005 -0.00006 -0.00010 2.62990 R12 2.04664 -0.00002 0.00004 -0.00005 -0.00001 2.04664 R13 2.63481 -0.00003 -0.00004 0.00003 -0.00001 2.63481 R14 2.04743 -0.00002 -0.00001 -0.00003 -0.00005 2.04738 R15 2.62020 -0.00000 -0.00036 0.00014 -0.00022 2.61998 R16 2.04698 -0.00003 0.00002 -0.00009 -0.00007 2.04691 R17 2.04487 -0.00002 -0.00007 -0.00004 -0.00011 2.04476 R18 2.63564 0.00006 0.00022 0.00022 0.00044 2.63608 R19 2.63906 -0.00011 -0.00163 -0.00098 -0.00260 2.63646 R20 2.63173 -0.00010 -0.00090 -0.00022 -0.00112 2.63061 R21 2.04996 -0.00006 0.00055 -0.00032 0.00023 2.05018 R22 2.62802 0.00006 0.00053 0.00035 0.00087 2.62889 R23 2.04753 -0.00002 0.00006 -0.00004 0.00002 2.04755 R24 2.63296 -0.00011 -0.00091 -0.00035 -0.00127 2.63169 R25 2.04746 -0.00002 -0.00004 -0.00006 -0.00010 2.04736 R26 2.62701 0.00007 0.00093 0.00035 0.00128 2.62829 R27 2.04752 -0.00001 0.00000 0.00001 0.00001 2.04753 R28 2.04883 -0.00011 0.00013 -0.00027 -0.00014 2.04870 R29 1.82489 -0.00006 -0.00037 -0.00026 -0.00063 1.82426 A1 1.97885 0.00016 -0.00873 -0.00141 -0.01019 1.96866 A2 1.89014 0.00002 0.00853 0.00134 0.00990 1.90005 A3 1.88808 -0.00012 -0.00473 -0.00105 -0.00584 1.88224 A4 1.98819 -0.00014 0.00476 0.00054 0.00532 1.99351 A5 1.88350 -0.00001 0.00004 -0.00069 -0.00073 1.88277 A6 1.82657 0.00007 0.00020 0.00137 0.00159 1.82816 A7 2.06671 -0.00017 0.00165 -0.00067 0.00098 2.06768 A8 2.10221 0.00013 -0.00264 0.00002 -0.00262 2.09959 A9 2.11409 0.00004 0.00111 0.00059 0.00170 2.11579 A10 2.14486 -0.00009 0.00004 -0.00084 -0.00081 2.14405 A11 2.06185 0.00007 -0.00115 0.00090 -0.00026 2.06159 A12 2.07638 0.00002 0.00107 -0.00004 0.00104 2.07742 A13 2.10051 0.00000 -0.00094 0.00017 -0.00078 2.09973 A14 2.10575 -0.00004 -0.00214 -0.00013 -0.00226 2.10349 A15 2.07686 0.00004 0.00306 -0.00004 0.00302 2.07988 A16 2.09694 -0.00001 0.00015 -0.00011 0.00004 2.09697 A17 2.08983 0.00002 0.00006 0.00018 0.00024 2.09007 A18 2.09642 -0.00001 -0.00021 -0.00007 -0.00028 2.09614 A19 2.09378 0.00002 0.00060 0.00000 0.00060 2.09438 A20 2.09450 -0.00002 -0.00039 -0.00009 -0.00048 2.09401 A21 2.09491 0.00000 -0.00021 0.00009 -0.00012 2.09480 A22 2.09352 0.00000 -0.00030 0.00009 -0.00021 2.09331 A23 2.09609 -0.00001 0.00011 -0.00020 -0.00008 2.09601 A24 2.09357 0.00001 0.00019 0.00010 0.00029 2.09386 A25 2.10525 -0.00003 -0.00058 -0.00011 -0.00070 2.10455 A26 2.07314 0.00002 -0.00164 0.00046 -0.00118 2.07195 A27 2.10480 0.00001 0.00223 -0.00034 0.00188 2.10668 A28 2.08372 -0.00015 -0.00342 -0.00061 -0.00408 2.07963 A29 2.12651 0.00015 0.00320 0.00061 0.00375 2.13026 A30 2.07296 -0.00000 0.00024 0.00000 0.00023 2.07318 A31 2.10822 0.00003 -0.00008 0.00013 0.00006 2.10827 A32 2.08807 -0.00003 0.00062 -0.00024 0.00038 2.08845 A33 2.08689 0.00001 -0.00054 0.00012 -0.00043 2.08646 A34 2.09436 -0.00002 0.00030 -0.00011 0.00019 2.09455 A35 2.09091 0.00002 -0.00007 0.00015 0.00008 2.09099 A36 2.09787 0.00000 -0.00023 -0.00005 -0.00028 2.09760 A37 2.08801 -0.00002 -0.00059 -0.00022 -0.00082 2.08720 A38 2.09843 0.00000 -0.00002 0.00007 0.00006 2.09849 A39 2.09674 0.00002 0.00061 0.00014 0.00075 2.09749 A40 2.09767 0.00004 0.00039 0.00018 0.00058 2.09824 A41 2.09563 -0.00001 0.00013 0.00001 0.00013 2.09576 A42 2.08988 -0.00003 -0.00050 -0.00019 -0.00070 2.08918 A43 2.10512 -0.00003 -0.00024 0.00001 -0.00022 2.10490 A44 2.10399 -0.00004 0.00185 -0.00026 0.00158 2.10557 A45 2.07407 0.00007 -0.00160 0.00026 -0.00135 2.07272 A46 1.90942 -0.00003 0.00477 0.00056 0.00533 1.91475 D1 2.87167 0.00007 0.01278 0.00485 0.01768 2.88935 D2 -0.28958 0.00002 0.01921 0.00179 0.02104 -0.26854 D3 -1.18703 0.00002 0.01936 0.00557 0.02494 -1.16210 D4 1.93490 -0.00003 0.02580 0.00251 0.02830 1.96320 D5 0.78336 0.00005 0.02148 0.00731 0.02876 0.81212 D6 -2.37790 0.00001 0.02792 0.00425 0.03212 -2.34577 D7 -1.79056 0.00004 0.13095 0.02782 0.15876 -1.63181 D8 1.34887 0.00006 0.11870 0.02632 0.14499 1.49386 D9 2.32034 -0.00000 0.12258 0.02671 0.14930 2.46964 D10 -0.82341 0.00002 0.11032 0.02521 0.13554 -0.68787 D11 0.30036 -0.00001 0.11958 0.02517 0.14475 0.44511 D12 -2.84339 0.00001 0.10732 0.02366 0.13099 -2.71240 D13 -1.13183 0.00005 0.09597 0.03236 0.12830 -1.00353 D14 1.08728 0.00017 0.09482 0.03197 0.12682 1.21411 D15 3.14036 0.00014 0.09750 0.03229 0.12978 -3.01305 D16 -0.03459 0.00007 -0.01971 0.00184 -0.01786 -0.05245 D17 3.12206 0.00004 -0.01580 0.00004 -0.01576 3.10630 D18 3.12681 0.00011 -0.02614 0.00493 -0.02121 3.10559 D19 0.00027 0.00009 -0.02223 0.00313 -0.01911 -0.01884 D20 -3.12230 -0.00003 0.00590 -0.00279 0.00311 -3.11919 D21 0.03194 -0.00002 0.00732 -0.00265 0.00467 0.03661 D22 0.00411 -0.00001 0.00194 -0.00097 0.00098 0.00509 D23 -3.12483 0.00001 0.00336 -0.00082 0.00254 -3.12229 D24 3.12420 0.00002 -0.00423 0.00206 -0.00217 3.12203 D25 -0.01452 0.00002 -0.00523 0.00201 -0.00322 -0.01774 D26 -0.00293 -0.00001 -0.00047 0.00034 -0.00013 -0.00307 D27 3.14152 -0.00000 -0.00147 0.00029 -0.00118 3.14034 D28 -0.00216 0.00001 -0.00142 0.00053 -0.00089 -0.00305 D29 3.14134 0.00002 -0.00169 0.00113 -0.00056 3.14077 D30 3.12699 -0.00000 -0.00285 0.00039 -0.00247 3.12452 D31 -0.01270 0.00000 -0.00312 0.00099 -0.00214 -0.01484 D32 -0.00103 -0.00000 -0.00060 0.00055 -0.00005 -0.00108 D33 3.14097 -0.00000 -0.00056 0.00039 -0.00017 3.14081 D34 3.13865 -0.00001 -0.00032 -0.00005 -0.00038 3.13828 D35 -0.00253 -0.00001 -0.00029 -0.00021 -0.00049 -0.00303 D36 0.00221 -0.00001 0.00207 -0.00118 0.00089 0.00310 D37 -3.14074 -0.00001 0.00236 -0.00079 0.00157 -3.13918 D38 -3.13980 -0.00001 0.00204 -0.00102 0.00101 -3.13879 D39 0.00044 -0.00001 0.00232 -0.00064 0.00169 0.00213 D40 -0.00020 0.00002 -0.00153 0.00074 -0.00080 -0.00100 D41 3.13848 0.00001 -0.00052 0.00078 0.00026 3.13874 D42 -3.14044 0.00001 -0.00182 0.00035 -0.00147 3.14127 D43 -0.00176 0.00001 -0.00081 0.00039 -0.00041 -0.00217 D44 3.13780 -0.00001 -0.01034 -0.00493 -0.01524 3.12256 D45 -0.00824 0.00001 -0.01048 -0.00301 -0.01346 -0.02170 D46 -0.00170 -0.00003 0.00155 -0.00347 -0.00193 -0.00363 D47 3.13544 -0.00001 0.00140 -0.00155 -0.00015 3.13529 D48 3.13901 0.00001 0.01251 0.00458 0.01713 -3.12704 D49 -0.00619 0.00004 0.01512 0.00739 0.02255 0.01636 D50 -0.00473 0.00003 0.00033 0.00309 0.00341 -0.00132 D51 3.13326 0.00006 0.00295 0.00589 0.00883 -3.14109 D52 0.00586 0.00001 -0.00134 0.00124 -0.00010 0.00576 D53 3.13821 0.00001 -0.00140 0.00099 -0.00040 3.13780 D54 -3.13129 -0.00001 -0.00120 -0.00069 -0.00187 -3.13316 D55 0.00106 -0.00001 -0.00126 -0.00093 -0.00218 -0.00112 D56 -0.00357 0.00001 -0.00075 0.00144 0.00068 -0.00289 D57 3.13504 0.00000 -0.00076 -0.00013 -0.00090 3.13415 D58 -3.13588 0.00001 -0.00069 0.00168 0.00099 -3.13489 D59 0.00273 -0.00000 -0.00071 0.00011 -0.00059 0.00214 D60 -0.00281 -0.00002 0.00261 -0.00182 0.00079 -0.00202 D61 -3.14054 -0.00001 -0.00085 -0.00126 -0.00210 3.14055 D62 -3.14143 -0.00000 0.00262 -0.00025 0.00237 -3.13906 D63 0.00403 0.00000 -0.00083 0.00031 -0.00052 0.00351 D64 0.00702 -0.00001 -0.00241 -0.00047 -0.00287 0.00415 D65 -3.13103 -0.00003 -0.00499 -0.00322 -0.00820 -3.13923 D66 -3.13843 -0.00001 0.00104 -0.00103 0.00001 -3.13842 D67 0.00671 -0.00003 -0.00155 -0.00378 -0.00532 0.00139 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.370367 0.001800 NO RMS Displacement 0.094891 0.001200 NO Predicted change in Energy=-4.932486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030523 0.189806 -0.011213 2 6 0 0.009795 -0.151898 1.501064 3 6 0 1.324488 -0.101230 2.207516 4 6 0 2.528895 0.181242 1.551348 5 6 0 3.726677 0.188731 2.256352 6 6 0 3.735860 -0.081316 3.621552 7 6 0 2.541554 -0.358930 4.285312 8 6 0 1.346029 -0.369233 3.583310 9 1 0 0.412323 -0.585708 4.085450 10 1 0 2.546675 -0.567117 5.348283 11 1 0 4.671210 -0.075467 4.168274 12 1 0 4.653043 0.407606 1.739724 13 1 0 2.538100 0.408791 0.494789 14 8 0 -1.015084 -0.436981 2.094112 15 6 0 -1.325531 -0.229779 -0.672927 16 6 0 -1.398770 -1.477155 -1.293080 17 6 0 -2.579443 -1.906897 -1.892374 18 6 0 -3.702876 -1.086463 -1.883554 19 6 0 -3.637888 0.161870 -1.269662 20 6 0 -2.458023 0.585009 -0.666933 21 1 0 -2.434519 1.560267 -0.194022 22 1 0 -4.507813 0.807701 -1.258970 23 1 0 -4.621612 -1.414400 -2.354901 24 1 0 -2.617398 -2.877413 -2.372653 25 1 0 -0.524878 -2.119816 -1.311237 26 8 0 0.294498 1.571935 -0.181779 27 1 0 -0.322224 2.116146 0.323597 28 1 0 0.783878 -0.349007 -0.497495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550925 0.000000 3 C 2.616011 1.493338 0.000000 4 C 2.998715 2.541531 1.400337 0.000000 5 C 4.388440 3.808110 2.420119 1.389881 0.000000 6 C 5.239860 4.287775 2.795463 2.410694 1.391683 7 C 5.037541 3.768913 2.421754 2.786845 2.412702 8 C 3.889475 2.483647 1.401819 2.414760 2.782018 9 H 4.192873 2.651277 2.143222 3.389656 3.863975 10 H 5.994921 4.627014 3.402235 3.870022 3.394665 11 H 6.296409 5.371093 3.878889 3.391712 2.148811 12 H 5.004898 4.682922 3.399562 2.144465 1.083034 13 H 2.627130 2.778360 2.160187 1.080824 2.136410 14 O 2.407200 1.217930 2.366260 3.638211 4.785618 15 C 1.513593 2.552528 3.916131 4.469110 5.854967 16 C 2.508792 3.398176 4.643649 5.125193 6.453205 17 C 3.798937 4.615149 5.942240 6.504973 7.833948 18 C 4.315171 5.110086 6.556061 7.227766 8.600187 19 C 3.820675 4.591401 6.065077 6.781422 8.165189 20 C 2.545371 3.366507 4.800081 5.472947 6.852237 21 H 2.773226 3.432128 4.760052 5.439073 6.770952 22 H 4.688797 5.380279 6.845321 7.602999 8.974822 23 H 5.398560 6.157297 7.608953 8.302687 9.670968 24 H 4.655765 5.416295 6.650083 7.158036 8.430671 25 H 2.696071 3.473847 4.458304 4.776483 6.011057 26 O 1.430039 2.425823 3.093395 3.151236 4.431432 27 H 1.976860 2.576954 3.343287 3.657883 4.883039 28 H 1.090888 2.152277 2.769610 2.742993 4.066067 6 7 8 9 10 6 C 0.000000 7 C 1.394279 0.000000 8 C 2.407416 1.386432 0.000000 9 H 3.393451 2.150581 1.082041 0.000000 10 H 2.152153 1.083178 2.143790 2.480030 0.000000 11 H 1.083429 2.151624 3.388998 4.290143 2.479474 12 H 2.149778 3.394994 3.865052 4.947000 4.290521 13 H 3.384004 3.867489 3.400781 4.289616 4.950643 14 O 5.003103 4.178173 2.792339 2.454596 4.826250 15 C 6.639449 6.289290 5.027150 5.078285 7.166781 16 C 7.243370 6.920624 5.704437 5.744852 7.778329 17 C 8.580163 8.172186 6.910634 6.814000 8.972135 18 C 9.308669 8.807788 7.476127 7.267368 9.572151 19 C 8.851852 8.325531 6.976592 6.755761 9.087212 20 C 7.563021 7.100108 5.783248 5.674030 7.909312 21 H 7.438211 6.964845 5.681880 5.569884 7.749529 22 H 9.621226 9.043985 7.687673 7.396767 9.762771 23 H 10.360620 9.824327 8.483364 8.216165 10.556574 24 H 9.171289 8.791248 7.581109 7.492544 9.571727 25 H 6.829479 6.620052 5.524620 5.688240 7.496300 26 O 5.389020 5.360262 4.364602 4.783153 6.342667 27 H 5.672160 5.479271 4.425597 4.689469 6.377926 28 H 5.074683 5.095564 4.119393 4.604071 6.109676 11 12 13 14 15 11 H 0.000000 12 H 2.476196 0.000000 13 H 4.275413 2.454149 0.000000 14 O 6.063562 5.741653 3.987264 0.000000 15 C 7.708563 6.478464 4.086438 2.792099 0.000000 16 C 8.284671 7.026710 4.717225 3.564021 1.394955 17 C 9.625880 8.417714 6.103295 4.527686 2.423235 18 C 10.381332 9.229397 6.844128 4.844366 2.802016 19 C 9.933206 8.823623 6.427836 4.307284 2.420015 20 C 8.639527 7.509376 5.132435 3.278705 1.395154 21 H 8.496861 7.436500 5.150465 3.352515 2.159507 22 H 10.699973 9.647462 7.271842 4.999154 3.398048 23 H 11.432458 10.300722 7.918726 5.810001 3.885423 24 H 10.186188 8.975650 6.752815 5.336207 3.401169 25 H 7.823282 6.519746 4.363189 3.829966 2.149587 26 O 6.386901 4.903544 2.616179 3.306120 2.472225 27 H 6.672263 5.447734 3.335539 3.183274 2.739170 28 H 6.079110 4.532996 2.153179 3.156014 2.120047 16 17 18 19 20 16 C 0.000000 17 C 1.392056 0.000000 18 C 2.410437 1.391148 0.000000 19 C 2.774995 2.405800 1.392631 0.000000 20 C 2.401374 2.779577 2.413223 1.390830 0.000000 21 H 3.392143 3.863500 3.386507 2.135559 1.084124 22 H 3.858481 3.389521 2.150787 1.083505 2.145166 23 H 3.393834 2.151032 1.083414 2.151763 3.395289 24 H 2.147383 1.083517 2.150577 3.390461 3.863062 25 H 1.084910 2.145761 3.390433 3.859877 3.386481 26 O 3.660477 4.825758 5.093341 4.316877 2.964080 27 H 4.084655 5.117660 5.153351 4.165488 2.808410 28 H 2.582561 3.960383 4.753521 4.517659 3.378020 21 22 23 24 25 21 H 0.000000 22 H 2.449289 0.000000 23 H 4.278015 2.480272 0.000000 24 H 4.947007 4.288825 2.481450 0.000000 25 H 4.293939 4.943365 4.286032 2.465602 0.000000 26 O 2.729070 4.980621 6.148885 5.751153 3.946653 27 H 2.244710 4.662156 6.174451 6.121537 4.545011 28 H 3.754398 5.469900 5.814150 4.634407 2.347505 26 27 28 26 O 0.000000 27 H 0.965359 0.000000 28 H 2.007283 2.823940 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 0.481003 -0.761856 0.101422 2 6 0 -0.473573 0.456400 0.201452 3 6 0 -1.938428 0.229738 0.020112 4 6 0 -2.479782 -1.022366 -0.296298 5 6 0 -3.849820 -1.168149 -0.479358 6 6 0 -4.693663 -0.069605 -0.345522 7 6 0 -4.165291 1.180456 -0.025860 8 6 0 -2.798656 1.328362 0.154765 9 1 0 -2.375062 2.293244 0.400499 10 1 0 -4.820923 2.036042 0.080880 11 1 0 -5.761127 -0.186216 -0.489538 12 1 0 -4.258821 -2.140537 -0.724597 13 1 0 -1.840839 -1.889232 -0.388361 14 8 0 -0.031080 1.565759 0.439938 15 6 0 1.932654 -0.358984 -0.044751 16 6 0 2.481362 -0.246516 -1.322315 17 6 0 3.806192 0.143455 -1.497157 18 6 0 4.602026 0.419787 -0.390097 19 6 0 4.063556 0.306881 0.889248 20 6 0 2.737730 -0.077391 1.059338 21 1 0 2.342340 -0.155561 2.065757 22 1 0 4.676515 0.519250 1.757098 23 1 0 5.635559 0.716900 -0.521700 24 1 0 4.217001 0.222186 -2.496680 25 1 0 1.869773 -0.467794 -2.190661 26 8 0 0.224069 -1.641935 1.198899 27 1 0 0.338406 -1.166390 2.031187 28 1 0 0.201401 -1.333764 -0.784457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5958037 0.2527831 0.2456825 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 989.0064164878 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= 503 1.00D-06 EigRej= 5.46D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.989489 -0.144592 -0.001634 0.001383 Ang= -16.63 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= 14985675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 6.06D-15 for 1823 484. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 2206 858. Error on total polarization charges = 0.01842 SCF Done: E(RB3LYP) = -691.367932699 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 -0.000175768 -0.001033033 -0.000064334 2 6 -0.000286515 -0.000193562 0.000139036 3 6 -0.000204330 -0.000147120 0.000248415 4 6 -0.000265842 0.000128522 0.000110386 5 6 0.000076687 0.000031567 -0.000127155 6 6 0.000054253 -0.000044303 0.000040555 7 6 -0.000032614 0.000029933 0.000061574 8 6 -0.000017812 0.000106184 -0.000391215 9 1 0.000069596 -0.000073619 0.000169096 10 1 0.000019185 -0.000045208 -0.000013778 11 1 -0.000017175 0.000036946 0.000024616 12 1 -0.000005923 0.000014638 0.000003498 13 1 0.000234988 -0.000080002 -0.000053854 14 8 0.000493222 0.000337397 0.000019739 15 6 -0.000015051 0.000249501 0.000289922 16 6 -0.000051153 -0.000198826 -0.000237386 17 6 0.000272405 -0.000039315 0.000010297 18 6 -0.000166804 0.000169220 0.000036605 19 6 -0.000065470 -0.000256473 -0.000253229 20 6 -0.000033070 0.000437470 0.000155413 21 1 0.000299752 -0.000205210 -0.000059094 22 1 -0.000016962 -0.000003863 0.000009523 23 1 -0.000026657 -0.000016835 0.000026901 24 1 0.000007888 0.000001067 0.000000752 25 1 0.000014093 0.000066704 -0.000038222 26 8 0.000091286 0.000747878 -0.000097964 27 1 -0.000097969 0.000004231 0.000053629 28 1 -0.000154243 -0.000023888 -0.000063724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033033 RMS 0.000207679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730456 RMS 0.000136303 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 7 8 9 DE= -2.00D-05 DEPred=-4.93D-05 R= 4.06D-01 Trust test= 4.06D-01 RLast= 4.26D-01 DXMaxT set to 6.33D-01 ITU= 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00063 0.00368 0.00800 0.00982 0.01527 Eigenvalues --- 0.01767 0.02051 0.02088 0.02109 0.02112 Eigenvalues --- 0.02121 0.02125 0.02132 0.02141 0.02145 Eigenvalues --- 0.02148 0.02151 0.02152 0.02154 0.02159 Eigenvalues --- 0.02167 0.02397 0.04049 0.05344 0.06383 Eigenvalues --- 0.08517 0.15695 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16018 0.16030 Eigenvalues --- 0.16248 0.16918 0.20059 0.21954 0.21999 Eigenvalues --- 0.22014 0.22027 0.22774 0.23514 0.23706 Eigenvalues --- 0.24780 0.25095 0.25269 0.28141 0.28308 Eigenvalues --- 0.31349 0.33103 0.34691 0.35005 0.35179 Eigenvalues --- 0.35187 0.35191 0.35195 0.35210 0.35233 Eigenvalues --- 0.35367 0.35403 0.35533 0.41125 0.41526 Eigenvalues --- 0.41914 0.41984 0.43093 0.45357 0.45601 Eigenvalues --- 0.45668 0.46056 0.46276 0.46309 0.46623 Eigenvalues --- 0.47478 0.53575 0.95233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-4.02947339D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64832 0.05082 0.76805 -0.78889 0.15867 RFO-DIIS coefs: 0.16303 Iteration 1 RMS(Cart)= 0.04372707 RMS(Int)= 0.00062004 Iteration 2 RMS(Cart)= 0.00094241 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93082 0.00022 -0.00009 0.00014 0.00005 2.93087 R2 2.86028 -0.00022 -0.00156 -0.00011 -0.00168 2.85860 R3 2.70238 0.00073 0.00348 0.00102 0.00449 2.70687 R4 2.06148 -0.00007 -0.00026 -0.00033 -0.00059 2.06090 R5 2.82200 -0.00005 0.00126 -0.00082 0.00043 2.82244 R6 2.30155 -0.00048 0.00016 -0.00052 -0.00036 2.30120 R7 2.64625 0.00009 0.00036 -0.00022 0.00014 2.64639 R8 2.64905 -0.00012 0.00009 -0.00034 -0.00025 2.64880 R9 2.62649 0.00003 0.00044 -0.00034 0.00010 2.62660 R10 2.04246 0.00004 0.00011 0.00004 0.00015 2.04261 R11 2.62990 0.00002 0.00023 -0.00014 0.00009 2.62999 R12 2.04664 -0.00001 0.00019 -0.00018 0.00001 2.04665 R13 2.63481 -0.00002 0.00011 -0.00018 -0.00007 2.63474 R14 2.04738 -0.00000 0.00019 -0.00019 0.00000 2.04739 R15 2.61998 0.00004 0.00038 -0.00030 0.00008 2.62005 R16 2.04691 -0.00000 0.00018 -0.00016 0.00002 2.04693 R17 2.04476 0.00003 0.00013 -0.00004 0.00009 2.04485 R18 2.63608 0.00016 0.00013 0.00018 0.00031 2.63640 R19 2.63646 -0.00013 0.00148 -0.00031 0.00117 2.63763 R20 2.63061 -0.00014 0.00046 -0.00040 0.00006 2.63067 R21 2.05018 -0.00003 0.00007 -0.00015 -0.00008 2.05010 R22 2.62889 0.00020 -0.00008 0.00002 -0.00005 2.62884 R23 2.04755 -0.00000 0.00012 -0.00014 -0.00001 2.04754 R24 2.63169 -0.00005 0.00065 -0.00038 0.00027 2.63196 R25 2.04736 0.00002 0.00019 -0.00014 0.00005 2.04740 R26 2.62829 0.00025 -0.00024 0.00017 -0.00007 2.62822 R27 2.04753 0.00001 0.00014 -0.00013 0.00001 2.04753 R28 2.04870 -0.00021 -0.00003 -0.00046 -0.00049 2.04820 R29 1.82426 0.00009 0.00058 -0.00034 0.00025 1.82451 A1 1.96866 0.00059 0.00581 0.00110 0.00693 1.97559 A2 1.90005 -0.00029 -0.00311 -0.00117 -0.00430 1.89575 A3 1.88224 -0.00002 0.00085 0.00071 0.00161 1.88384 A4 1.99351 -0.00031 -0.00508 0.00027 -0.00483 1.98868 A5 1.88277 -0.00019 0.00188 -0.00125 0.00065 1.88342 A6 1.82816 0.00020 -0.00049 0.00032 -0.00017 1.82799 A7 2.06768 -0.00002 -0.00045 -0.00021 -0.00067 2.06702 A8 2.09959 0.00028 0.00108 0.00105 0.00214 2.10173 A9 2.11579 -0.00026 -0.00066 -0.00085 -0.00150 2.11429 A10 2.14405 -0.00001 0.00102 -0.00032 0.00070 2.14475 A11 2.06159 0.00011 -0.00057 0.00020 -0.00037 2.06122 A12 2.07742 -0.00010 -0.00044 0.00014 -0.00031 2.07711 A13 2.09973 0.00007 0.00019 -0.00004 0.00015 2.09988 A14 2.10349 0.00019 0.00007 0.00079 0.00086 2.10434 A15 2.07988 -0.00026 -0.00027 -0.00074 -0.00101 2.07887 A16 2.09697 -0.00002 0.00011 -0.00006 0.00005 2.09702 A17 2.09007 0.00001 -0.00004 -0.00003 -0.00007 2.09000 A18 2.09614 0.00001 -0.00007 0.00009 0.00002 2.09616 A19 2.09438 -0.00005 -0.00027 0.00005 -0.00021 2.09416 A20 2.09401 0.00005 0.00019 0.00003 0.00023 2.09424 A21 2.09480 0.00000 0.00007 -0.00009 -0.00001 2.09479 A22 2.09331 0.00004 0.00010 -0.00002 0.00008 2.09339 A23 2.09601 -0.00003 -0.00002 0.00001 -0.00001 2.09600 A24 2.09386 -0.00001 -0.00008 0.00001 -0.00007 2.09379 A25 2.10455 0.00006 0.00031 -0.00006 0.00025 2.10480 A26 2.07195 0.00016 -0.00008 0.00078 0.00070 2.07265 A27 2.10668 -0.00022 -0.00023 -0.00073 -0.00095 2.10573 A28 2.07963 -0.00001 0.00119 -0.00030 0.00089 2.08052 A29 2.13026 -0.00010 -0.00118 0.00024 -0.00093 2.12933 A30 2.07318 0.00010 0.00000 0.00014 0.00014 2.07333 A31 2.10827 -0.00001 0.00003 0.00001 0.00004 2.10831 A32 2.08845 -0.00003 -0.00028 0.00003 -0.00025 2.08820 A33 2.08646 0.00004 0.00024 -0.00004 0.00021 2.08666 A34 2.09455 -0.00001 -0.00012 -0.00003 -0.00016 2.09440 A35 2.09099 -0.00000 -0.00003 0.00004 0.00001 2.09101 A36 2.09760 0.00002 0.00015 -0.00000 0.00015 2.09775 A37 2.08720 -0.00000 0.00035 -0.00004 0.00031 2.08751 A38 2.09849 0.00000 -0.00011 0.00003 -0.00008 2.09841 A39 2.09749 0.00000 -0.00023 0.00000 -0.00023 2.09726 A40 2.09824 0.00004 -0.00006 0.00025 0.00018 2.09843 A41 2.09576 -0.00003 -0.00007 -0.00015 -0.00022 2.09554 A42 2.08918 -0.00001 0.00013 -0.00010 0.00004 2.08922 A43 2.10490 -0.00011 -0.00020 -0.00032 -0.00051 2.10438 A44 2.10557 -0.00025 -0.00127 -0.00042 -0.00169 2.10388 A45 2.07272 0.00037 0.00146 0.00074 0.00221 2.07493 A46 1.91475 -0.00011 -0.00394 0.00071 -0.00323 1.91152 D1 2.88935 0.00016 -0.01065 -0.00096 -0.01161 2.87774 D2 -0.26854 0.00001 -0.01203 -0.00170 -0.01374 -0.28228 D3 -1.16210 -0.00003 -0.01550 -0.00070 -0.01619 -1.17829 D4 1.96320 -0.00019 -0.01688 -0.00144 -0.01831 1.94489 D5 0.81212 0.00005 -0.01716 -0.00054 -0.01770 0.79442 D6 -2.34577 -0.00010 -0.01855 -0.00127 -0.01982 -2.36559 D7 -1.63181 -0.00021 -0.07599 -0.00412 -0.08008 -1.71189 D8 1.49386 -0.00009 -0.06985 0.00178 -0.06805 1.42582 D9 2.46964 -0.00005 -0.07233 -0.00367 -0.07601 2.39363 D10 -0.68787 0.00007 -0.06620 0.00223 -0.06397 -0.75184 D11 0.44511 0.00000 -0.07002 -0.00340 -0.07344 0.37167 D12 -2.71240 0.00012 -0.06388 0.00250 -0.06141 -2.77381 D13 -1.00353 -0.00013 -0.05933 0.00332 -0.05599 -1.05952 D14 1.21411 0.00018 -0.05796 0.00404 -0.05394 1.16017 D15 -3.01305 -0.00008 -0.05868 0.00286 -0.05582 -3.06887 D16 -0.05245 -0.00001 0.01745 0.00188 0.01932 -0.03313 D17 3.10630 -0.00006 0.01719 0.00029 0.01749 3.12379 D18 3.10559 0.00014 0.01883 0.00260 0.02143 3.12702 D19 -0.01884 0.00009 0.01857 0.00102 0.01959 0.00076 D20 -3.11919 -0.00006 -0.00050 -0.00257 -0.00307 -3.12226 D21 0.03661 -0.00009 0.00024 -0.00312 -0.00288 0.03373 D22 0.00509 -0.00002 -0.00024 -0.00098 -0.00122 0.00387 D23 -3.12229 -0.00004 0.00050 -0.00152 -0.00103 -3.12332 D24 3.12203 0.00005 -0.00022 0.00210 0.00188 3.12391 D25 -0.01774 0.00006 0.00051 0.00204 0.00256 -0.01518 D26 -0.00307 0.00001 -0.00047 0.00058 0.00011 -0.00296 D27 3.14034 0.00002 0.00026 0.00053 0.00079 3.14113 D28 -0.00305 0.00001 0.00061 0.00074 0.00135 -0.00170 D29 3.14077 0.00001 0.00059 0.00044 0.00103 -3.14138 D30 3.12452 0.00004 -0.00012 0.00129 0.00118 3.12570 D31 -0.01484 0.00004 -0.00013 0.00099 0.00086 -0.01398 D32 -0.00108 0.00001 -0.00026 -0.00010 -0.00036 -0.00144 D33 3.14081 0.00001 -0.00028 -0.00000 -0.00029 3.14052 D34 3.13828 0.00001 -0.00024 0.00020 -0.00004 3.13824 D35 -0.00303 0.00001 -0.00026 0.00030 0.00003 -0.00299 D36 0.00310 -0.00002 -0.00045 -0.00030 -0.00075 0.00235 D37 -3.13918 -0.00003 -0.00074 -0.00045 -0.00119 -3.14037 D38 -3.13879 -0.00002 -0.00043 -0.00039 -0.00082 -3.13961 D39 0.00213 -0.00003 -0.00072 -0.00055 -0.00127 0.00086 D40 -0.00100 0.00001 0.00082 0.00005 0.00087 -0.00013 D41 3.13874 -0.00000 0.00007 0.00011 0.00018 3.13892 D42 3.14127 0.00002 0.00111 0.00021 0.00131 -3.14060 D43 -0.00217 0.00001 0.00036 0.00026 0.00062 -0.00155 D44 3.12256 0.00006 0.00900 0.00259 0.01159 3.13416 D45 -0.02170 0.00004 0.00781 0.00249 0.01030 -0.01140 D46 -0.00363 -0.00005 0.00307 -0.00311 -0.00004 -0.00368 D47 3.13529 -0.00008 0.00188 -0.00321 -0.00133 3.13395 D48 -3.12704 -0.00007 -0.00935 -0.00271 -0.01206 -3.13911 D49 0.01636 -0.00004 -0.01142 -0.00301 -0.01443 0.00194 D50 -0.00132 0.00005 -0.00323 0.00316 -0.00007 -0.00138 D51 -3.14109 0.00007 -0.00530 0.00287 -0.00243 3.13966 D52 0.00576 0.00001 -0.00084 0.00065 -0.00019 0.00557 D53 3.13780 0.00001 -0.00032 0.00072 0.00040 3.13820 D54 -3.13316 0.00004 0.00035 0.00074 0.00110 -3.13206 D55 -0.00112 0.00004 0.00087 0.00082 0.00169 0.00057 D56 -0.00289 0.00004 -0.00127 0.00181 0.00054 -0.00235 D57 3.13415 0.00002 0.00090 0.00010 0.00100 3.13514 D58 -3.13489 0.00003 -0.00179 0.00174 -0.00006 -3.13495 D59 0.00214 0.00002 0.00038 0.00002 0.00040 0.00255 D60 -0.00202 -0.00004 0.00111 -0.00176 -0.00065 -0.00267 D61 3.14055 -0.00003 0.00145 -0.00110 0.00035 3.14090 D62 -3.13906 -0.00002 -0.00106 -0.00005 -0.00111 -3.14017 D63 0.00351 -0.00001 -0.00073 0.00061 -0.00012 0.00340 D64 0.00415 -0.00000 0.00117 -0.00075 0.00041 0.00456 D65 -3.13923 -0.00003 0.00321 -0.00047 0.00274 -3.13649 D66 -3.13842 -0.00002 0.00083 -0.00141 -0.00058 -3.13900 D67 0.00139 -0.00004 0.00287 -0.00112 0.00175 0.00314 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.170933 0.001800 NO RMS Displacement 0.043756 0.001200 NO Predicted change in Energy=-2.034524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030355 0.170897 -0.005642 2 6 0 0.004881 -0.125688 1.516279 3 6 0 1.322944 -0.088128 2.217740 4 6 0 2.530235 0.164700 1.554656 5 6 0 3.729737 0.164524 2.256876 6 6 0 3.738200 -0.085330 3.625967 7 6 0 2.541311 -0.334488 4.296256 8 6 0 1.343964 -0.335788 3.597214 9 1 0 0.408671 -0.530223 4.105485 10 1 0 2.545798 -0.528033 5.362005 11 1 0 4.674781 -0.085828 4.170609 12 1 0 4.658054 0.361370 1.734904 13 1 0 2.541535 0.375420 0.494553 14 8 0 -1.024341 -0.363510 2.122110 15 6 0 -1.327234 -0.245245 -0.663825 16 6 0 -1.388943 -1.467218 -1.334150 17 6 0 -2.567879 -1.886909 -1.943971 18 6 0 -3.701170 -1.081631 -1.895057 19 6 0 -3.647891 0.141663 -1.231326 20 6 0 -2.469966 0.554915 -0.618120 21 1 0 -2.454288 1.508723 -0.103569 22 1 0 -4.525961 0.775074 -1.189188 23 1 0 -4.618969 -1.401895 -2.373509 24 1 0 -2.596923 -2.837570 -2.463004 25 1 0 -0.506923 -2.096869 -1.384334 26 8 0 0.310650 1.546823 -0.211448 27 1 0 -0.332511 2.109350 0.238085 28 1 0 0.779042 -0.388808 -0.475714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550950 0.000000 3 C 2.615709 1.493568 0.000000 4 C 2.998531 2.542284 1.400412 0.000000 5 C 4.388316 3.808839 2.420334 1.389935 0.000000 6 C 5.239870 4.288366 2.795814 2.410814 1.391729 7 C 5.037381 3.768998 2.421847 2.786698 2.412559 8 C 3.889222 2.483460 1.401687 2.414492 2.781858 9 H 4.193528 2.651544 2.143578 3.389790 3.863872 10 H 5.994723 4.626851 3.402248 3.869887 3.394580 11 H 6.296451 5.371687 3.879242 3.391910 2.148991 12 H 5.004694 4.683699 3.399726 2.144477 1.083040 13 H 2.628049 2.780224 2.160837 1.080903 2.135903 14 O 2.408511 1.217740 2.365317 3.638134 4.785211 15 C 1.512705 2.557671 3.918105 4.468756 5.854175 16 C 2.508808 3.444909 4.676766 5.135009 6.462116 17 C 3.798777 4.657716 5.974441 6.514618 7.843179 18 C 4.314348 5.126973 6.568399 7.230786 8.602896 19 C 3.819650 4.578598 6.054590 6.777276 8.160728 20 C 2.544465 3.338225 4.779306 5.465824 6.845022 21 H 2.770347 3.367896 4.712312 5.422322 6.754312 22 H 4.687887 5.353453 6.823632 7.595468 8.966865 23 H 5.397763 6.175690 7.623114 8.306372 9.674452 24 H 4.655832 5.473425 6.695831 7.172376 8.444908 25 H 2.696418 3.544158 4.512027 4.793400 6.026740 26 O 1.432416 2.424011 3.098187 3.155305 4.437739 27 H 1.976942 2.596730 3.389464 3.702747 4.935556 28 H 1.090579 2.153275 2.764223 2.737782 4.059535 6 7 8 9 10 6 C 0.000000 7 C 1.394242 0.000000 8 C 2.407472 1.386471 0.000000 9 H 3.393174 2.150084 1.082089 0.000000 10 H 2.152124 1.083190 2.143794 2.479145 0.000000 11 H 1.083430 2.151584 3.389043 4.289689 2.479423 12 H 2.149835 3.394900 3.864896 4.946903 4.290515 13 H 3.383793 3.867418 3.400956 4.290470 4.950590 14 O 5.002076 4.176318 2.790263 2.452568 4.823886 15 C 6.639768 6.290948 5.029906 5.083395 7.168750 16 C 7.266359 6.959271 5.750415 5.805084 7.823219 17 C 8.604448 8.213055 6.957961 6.877235 9.020727 18 C 9.317647 8.823783 7.494978 7.293925 9.591456 19 C 8.843029 8.311866 6.961421 6.737112 9.070959 20 C 7.547418 7.074958 5.753994 5.637066 7.879883 21 H 7.402523 6.907380 5.614689 5.483609 7.682561 22 H 9.603248 9.014853 7.655043 7.354451 9.727589 23 H 10.371563 9.843512 8.505450 8.247080 10.579967 24 H 9.207833 8.851806 7.649559 7.583040 9.644289 25 H 6.868076 6.683325 5.598483 5.781938 7.569243 26 O 5.397942 5.369785 4.372399 4.791622 6.353291 27 H 5.732805 5.540754 4.480291 4.740620 6.441662 28 H 5.066804 5.087263 4.112261 4.598321 6.100801 11 12 13 14 15 11 H 0.000000 12 H 2.476474 0.000000 13 H 4.275147 2.453227 0.000000 14 O 6.062463 5.741515 3.988789 0.000000 15 C 7.708526 6.476539 4.085883 2.804847 0.000000 16 C 8.305382 7.023461 4.710428 3.646483 1.395120 17 C 9.648218 8.414451 6.096773 4.608283 2.423434 18 C 10.389441 9.226890 6.841389 4.880445 2.801971 19 C 9.924694 8.822444 6.429798 4.287628 2.420166 20 C 8.624958 7.508852 5.136672 3.231439 1.395773 21 H 8.463736 7.435174 5.157555 3.240934 2.158829 22 H 10.682801 9.647155 7.276277 4.952011 3.398368 23 H 11.442522 10.298122 7.915645 5.848947 3.885405 24 H 10.220303 8.971641 6.743456 5.442174 3.401367 25 H 7.858227 6.515333 4.351497 3.945556 2.149548 26 O 6.396376 4.908514 2.616767 3.298041 2.469579 27 H 6.734725 5.495601 3.366367 3.184842 2.710541 28 H 6.070988 4.527287 2.152172 3.162519 2.119528 16 17 18 19 20 16 C 0.000000 17 C 1.392089 0.000000 18 C 2.410329 1.391120 0.000000 19 C 2.775233 2.406116 1.392776 0.000000 20 C 2.402152 2.780283 2.413444 1.390794 0.000000 21 H 3.391978 3.863975 3.387341 2.136675 1.083863 22 H 3.858726 3.389681 2.150787 1.083509 2.145158 23 H 3.393759 2.150979 1.083439 2.151777 3.395395 24 H 2.147415 1.083511 2.150639 3.390780 3.863764 25 H 1.084869 2.145884 3.390393 3.860068 3.387121 26 O 3.637791 4.803965 5.083110 4.322578 2.980116 27 H 4.047198 5.072309 5.106909 4.125859 2.778141 28 H 2.569055 3.949932 4.750457 4.522178 3.386288 21 22 23 24 25 21 H 0.000000 22 H 2.451252 0.000000 23 H 4.279038 2.480012 0.000000 24 H 4.947478 4.288938 2.481500 0.000000 25 H 4.293354 4.943563 4.286068 2.465820 0.000000 26 O 2.767304 4.994434 6.137637 5.722446 3.914152 27 H 2.231461 4.626275 6.125601 6.074163 4.511645 28 H 3.767432 5.477839 5.810894 4.619838 2.323095 26 27 28 26 O 0.000000 27 H 0.965490 0.000000 28 H 2.008954 2.825925 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 0.481709 -0.726970 0.201049 2 6 0 -0.480538 0.488364 0.151168 3 6 0 -1.943076 0.231285 -0.008956 4 6 0 -2.477561 -1.054917 -0.154427 5 6 0 -3.845953 -1.231078 -0.322912 6 6 0 -4.695052 -0.128625 -0.346100 7 6 0 -4.173443 1.155905 -0.198390 8 6 0 -2.808594 1.333603 -0.031316 9 1 0 -2.391226 2.325523 0.081889 10 1 0 -4.832869 2.015079 -0.215037 11 1 0 -5.761169 -0.268853 -0.478584 12 1 0 -4.249499 -2.229930 -0.434361 13 1 0 -1.835305 -1.923789 -0.124096 14 8 0 -0.048604 1.621686 0.260278 15 6 0 1.932087 -0.347146 0.000020 16 6 0 2.504005 -0.489237 -1.264528 17 6 0 3.833170 -0.141490 -1.488812 18 6 0 4.609872 0.348239 -0.443769 19 6 0 4.048507 0.489951 0.822964 20 6 0 2.718522 0.147115 1.041848 21 1 0 2.302649 0.270658 2.035098 22 1 0 4.646830 0.870045 1.642432 23 1 0 5.646424 0.614395 -0.612765 24 1 0 4.261922 -0.261382 -2.476634 25 1 0 1.907394 -0.878797 -2.082597 26 8 0 0.233956 -1.457196 1.408197 27 1 0 0.400005 -0.887457 2.169772 28 1 0 0.200101 -1.411411 -0.599950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5938453 0.2523010 0.2451804 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 988.5666263360 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= 503 1.00D-06 EigRej= 5.43D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997077 0.076390 0.000740 -0.000732 Ang= 8.76 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= 14999088. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 350. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1539 761. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 350. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1893 527. Error on total polarization charges = 0.01849 SCF Done: E(RB3LYP) = -691.367931042 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -0.000096229 -0.000408883 0.000057166 2 6 -0.000102340 0.000006218 0.000080821 3 6 -0.000108522 -0.000122122 0.000080942 4 6 -0.000207176 0.000076458 0.000090491 5 6 0.000059541 0.000002888 -0.000078671 6 6 0.000030198 0.000002353 0.000012298 7 6 0.000012648 0.000006795 0.000038980 8 6 0.000008850 0.000055168 -0.000193172 9 1 0.000057887 -0.000019406 0.000053344 10 1 0.000007113 -0.000020788 -0.000016072 11 1 -0.000005633 0.000021666 0.000004110 12 1 -0.000010041 0.000012366 0.000011355 13 1 0.000139335 -0.000051919 0.000013366 14 8 0.000068765 0.000170377 -0.000200908 15 6 0.000112898 -0.000115835 -0.000158093 16 6 0.000000088 -0.000025929 -0.000025070 17 6 -0.000036665 -0.000063110 0.000033918 18 6 0.000026996 -0.000006223 0.000034367 19 6 0.000019053 0.000103544 0.000009738 20 6 0.000086287 -0.000214934 0.000068122 21 1 0.000058449 -0.000035894 -0.000084741 22 1 -0.000005871 -0.000002628 0.000012984 23 1 0.000000938 0.000013318 0.000009378 24 1 -0.000006076 0.000013510 -0.000010572 25 1 -0.000035277 0.000107374 -0.000012375 26 8 0.000108695 0.000259267 0.000029894 27 1 -0.000022963 0.000121894 0.000163079 28 1 -0.000160945 0.000114476 -0.000024678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408883 RMS 0.000095247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358871 RMS 0.000086635 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 6 7 8 9 10 DE= 1.66D-06 DEPred=-2.03D-05 R=-8.14D-02 Trust test=-8.14D-02 RLast= 2.08D-01 DXMaxT set to 3.16D-01 ITU= -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00083 0.00269 0.00809 0.00965 0.01631 Eigenvalues --- 0.01760 0.02028 0.02087 0.02112 0.02114 Eigenvalues --- 0.02120 0.02126 0.02132 0.02142 0.02145 Eigenvalues --- 0.02148 0.02151 0.02152 0.02156 0.02163 Eigenvalues --- 0.02166 0.02397 0.04007 0.05368 0.06338 Eigenvalues --- 0.08596 0.15617 0.15937 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16028 Eigenvalues --- 0.16241 0.16866 0.20136 0.21933 0.21998 Eigenvalues --- 0.22017 0.22071 0.22982 0.23482 0.23762 Eigenvalues --- 0.24828 0.25172 0.26214 0.28360 0.29467 Eigenvalues --- 0.31433 0.33066 0.34836 0.35056 0.35127 Eigenvalues --- 0.35180 0.35192 0.35193 0.35198 0.35212 Eigenvalues --- 0.35371 0.35445 0.35601 0.40955 0.41530 Eigenvalues --- 0.41901 0.42076 0.44063 0.44968 0.45460 Eigenvalues --- 0.45635 0.46109 0.46224 0.46396 0.46676 Eigenvalues --- 0.47757 0.53842 0.94877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.02209994D-05. 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 DidBck=T Rises=T En-DIIS coefs: 0.48521 0.51479 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01573586 RMS(Int)= 0.00008593 Iteration 2 RMS(Cart)= 0.00012082 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93087 -0.00013 -0.00002 -0.00009 -0.00011 2.93076 R2 2.85860 -0.00007 0.00086 -0.00037 0.00049 2.85909 R3 2.70687 0.00036 -0.00231 0.00158 -0.00073 2.70614 R4 2.06090 -0.00017 0.00030 -0.00035 -0.00005 2.06085 R5 2.82244 -0.00001 -0.00022 0.00021 -0.00002 2.82242 R6 2.30120 -0.00019 0.00018 -0.00033 -0.00015 2.30105 R7 2.64639 0.00000 -0.00007 0.00014 0.00007 2.64646 R8 2.64880 -0.00008 0.00013 -0.00020 -0.00007 2.64874 R9 2.62660 0.00001 -0.00005 -0.00001 -0.00007 2.62653 R10 2.04261 -0.00002 -0.00008 0.00009 0.00002 2.04263 R11 2.62999 -0.00003 -0.00004 -0.00001 -0.00005 2.62993 R12 2.04665 -0.00001 -0.00001 -0.00003 -0.00004 2.04661 R13 2.63474 -0.00001 0.00004 -0.00011 -0.00007 2.63467 R14 2.04739 -0.00000 -0.00000 -0.00004 -0.00004 2.04735 R15 2.62005 0.00006 -0.00004 0.00001 -0.00003 2.62002 R16 2.04693 -0.00001 -0.00001 -0.00003 -0.00004 2.04689 R17 2.04485 -0.00002 -0.00005 -0.00000 -0.00005 2.04481 R18 2.63640 -0.00003 -0.00016 0.00039 0.00023 2.63662 R19 2.63763 -0.00024 -0.00060 -0.00019 -0.00080 2.63683 R20 2.63067 0.00005 -0.00003 -0.00031 -0.00034 2.63032 R21 2.05010 -0.00009 0.00004 -0.00009 -0.00005 2.05005 R22 2.62884 0.00002 0.00003 0.00029 0.00032 2.62915 R23 2.04754 -0.00001 0.00001 -0.00003 -0.00002 2.04752 R24 2.63196 -0.00002 -0.00014 -0.00022 -0.00036 2.63161 R25 2.04740 -0.00001 -0.00002 -0.00001 -0.00004 2.04736 R26 2.62822 -0.00010 0.00004 0.00026 0.00029 2.62851 R27 2.04753 0.00000 -0.00000 -0.00000 -0.00001 2.04753 R28 2.04820 -0.00007 0.00025 -0.00066 -0.00041 2.04780 R29 1.82451 0.00016 -0.00013 0.00022 0.00009 1.82460 A1 1.97559 -0.00006 -0.00357 0.00242 -0.00114 1.97445 A2 1.89575 -0.00029 0.00221 -0.00214 0.00007 1.89582 A3 1.88384 0.00018 -0.00083 0.00108 0.00026 1.88410 A4 1.98868 0.00028 0.00248 -0.00185 0.00063 1.98931 A5 1.88342 -0.00012 -0.00034 0.00009 -0.00023 1.88319 A6 1.82799 0.00002 0.00009 0.00045 0.00054 1.82853 A7 2.06702 -0.00002 0.00034 0.00001 0.00036 2.06737 A8 2.10173 -0.00016 -0.00110 0.00038 -0.00072 2.10101 A9 2.11429 0.00019 0.00077 -0.00046 0.00032 2.11461 A10 2.14475 -0.00009 -0.00036 0.00033 -0.00003 2.14472 A11 2.06122 0.00019 0.00019 -0.00005 0.00014 2.06136 A12 2.07711 -0.00009 0.00016 -0.00025 -0.00009 2.07703 A13 2.09988 0.00009 -0.00008 0.00014 0.00006 2.09995 A14 2.10434 0.00009 -0.00044 0.00067 0.00023 2.10457 A15 2.07887 -0.00018 0.00052 -0.00081 -0.00029 2.07859 A16 2.09702 -0.00002 -0.00002 0.00000 -0.00002 2.09699 A17 2.09000 0.00001 0.00003 0.00005 0.00008 2.09008 A18 2.09616 0.00001 -0.00001 -0.00005 -0.00006 2.09610 A19 2.09416 -0.00004 0.00011 -0.00012 -0.00001 2.09415 A20 2.09424 0.00002 -0.00012 0.00015 0.00004 2.09427 A21 2.09479 0.00002 0.00001 -0.00003 -0.00002 2.09476 A22 2.09339 0.00002 -0.00004 0.00008 0.00004 2.09343 A23 2.09600 -0.00002 0.00000 -0.00007 -0.00007 2.09593 A24 2.09379 -0.00001 0.00004 -0.00001 0.00003 2.09382 A25 2.10480 0.00004 -0.00013 0.00015 0.00002 2.10482 A26 2.07265 0.00006 -0.00036 0.00053 0.00017 2.07283 A27 2.10573 -0.00010 0.00049 -0.00068 -0.00019 2.10554 A28 2.08052 0.00028 -0.00046 0.00009 -0.00035 2.08017 A29 2.12933 -0.00028 0.00048 -0.00033 0.00016 2.12949 A30 2.07333 0.00000 -0.00007 0.00025 0.00019 2.07351 A31 2.10831 -0.00003 -0.00002 -0.00007 -0.00010 2.10822 A32 2.08820 -0.00003 0.00013 -0.00018 -0.00005 2.08816 A33 2.08666 0.00006 -0.00011 0.00025 0.00014 2.08680 A34 2.09440 -0.00003 0.00008 -0.00008 -0.00000 2.09439 A35 2.09101 0.00003 -0.00001 0.00008 0.00007 2.09108 A36 2.09775 0.00000 -0.00008 0.00001 -0.00007 2.09768 A37 2.08751 0.00000 -0.00016 0.00006 -0.00010 2.08741 A38 2.09841 0.00002 0.00004 -0.00001 0.00003 2.09844 A39 2.09726 -0.00002 0.00012 -0.00005 0.00007 2.09733 A40 2.09843 -0.00006 -0.00009 0.00016 0.00007 2.09850 A41 2.09554 0.00004 0.00011 -0.00005 0.00007 2.09560 A42 2.08922 0.00002 -0.00002 -0.00011 -0.00013 2.08909 A43 2.10438 0.00012 0.00026 -0.00032 -0.00006 2.10432 A44 2.10388 -0.00010 0.00087 -0.00140 -0.00053 2.10335 A45 2.07493 -0.00001 -0.00114 0.00172 0.00059 2.07551 A46 1.91152 0.00007 0.00166 -0.00075 0.00091 1.91243 D1 2.87774 -0.00004 0.00598 -0.01159 -0.00562 2.87212 D2 -0.28228 -0.00011 0.00707 -0.01516 -0.00809 -0.29037 D3 -1.17829 0.00005 0.00833 -0.01393 -0.00559 -1.18388 D4 1.94489 -0.00002 0.00943 -0.01750 -0.00807 1.93682 D5 0.79442 0.00002 0.00911 -0.01391 -0.00480 0.78962 D6 -2.36559 -0.00006 0.01020 -0.01748 -0.00728 -2.37287 D7 -1.71189 -0.00008 0.04123 -0.01543 0.02580 -1.68609 D8 1.42582 -0.00013 0.03503 -0.01109 0.02395 1.44976 D9 2.39363 0.00014 0.03913 -0.01299 0.02614 2.41977 D10 -0.75184 0.00009 0.03293 -0.00864 0.02429 -0.72756 D11 0.37167 0.00004 0.03781 -0.01254 0.02526 0.39693 D12 -2.77381 -0.00001 0.03161 -0.00820 0.02341 -2.75039 D13 -1.05952 0.00013 0.02882 -0.00297 0.02586 -1.03366 D14 1.16017 0.00003 0.02777 -0.00289 0.02487 1.18504 D15 -3.06887 0.00005 0.02874 -0.00347 0.02526 -3.04361 D16 -0.03313 -0.00003 -0.00995 0.00841 -0.00154 -0.03467 D17 3.12379 -0.00006 -0.00900 0.00594 -0.00307 3.12073 D18 3.12702 0.00005 -0.01103 0.01200 0.00097 3.12799 D19 0.00076 0.00002 -0.01009 0.00953 -0.00056 0.00020 D20 -3.12226 -0.00004 0.00158 -0.00293 -0.00135 -3.12361 D21 0.03373 -0.00006 0.00148 -0.00322 -0.00174 0.03199 D22 0.00387 -0.00000 0.00063 -0.00044 0.00019 0.00406 D23 -3.12332 -0.00002 0.00053 -0.00073 -0.00020 -3.12352 D24 3.12391 0.00003 -0.00097 0.00233 0.00136 3.12527 D25 -0.01518 0.00003 -0.00132 0.00246 0.00115 -0.01404 D26 -0.00296 0.00000 -0.00006 -0.00005 -0.00011 -0.00307 D27 3.14113 0.00000 -0.00041 0.00008 -0.00032 3.14081 D28 -0.00170 -0.00001 -0.00069 0.00054 -0.00016 -0.00186 D29 -3.14138 0.00000 -0.00053 0.00041 -0.00012 -3.14150 D30 3.12570 0.00002 -0.00061 0.00084 0.00023 3.12593 D31 -0.01398 0.00002 -0.00044 0.00071 0.00026 -0.01372 D32 -0.00144 0.00001 0.00019 -0.00015 0.00004 -0.00140 D33 3.14052 0.00001 0.00015 0.00005 0.00020 3.14072 D34 3.13824 0.00001 0.00002 -0.00002 0.00000 3.13824 D35 -0.00299 0.00000 -0.00002 0.00018 0.00016 -0.00283 D36 0.00235 -0.00001 0.00038 -0.00034 0.00004 0.00239 D37 -3.14037 -0.00001 0.00061 -0.00065 -0.00004 -3.14041 D38 -3.13961 -0.00001 0.00042 -0.00054 -0.00012 -3.13972 D39 0.00086 -0.00001 0.00065 -0.00085 -0.00020 0.00067 D40 -0.00013 0.00000 -0.00045 0.00044 -0.00000 -0.00013 D41 3.13892 0.00001 -0.00009 0.00030 0.00021 3.13913 D42 -3.14060 0.00000 -0.00068 0.00075 0.00007 -3.14052 D43 -0.00155 0.00001 -0.00032 0.00061 0.00029 -0.00126 D44 3.13416 -0.00008 -0.00597 0.00321 -0.00276 3.13140 D45 -0.01140 -0.00006 -0.00530 0.00249 -0.00281 -0.01421 D46 -0.00368 -0.00003 0.00002 -0.00099 -0.00097 -0.00465 D47 3.13395 -0.00001 0.00069 -0.00171 -0.00102 3.13293 D48 -3.13911 0.00006 0.00621 -0.00345 0.00275 -3.13635 D49 0.00194 0.00008 0.00743 -0.00316 0.00426 0.00620 D50 -0.00138 0.00001 0.00003 0.00087 0.00091 -0.00048 D51 3.13966 0.00003 0.00125 0.00117 0.00242 -3.14111 D52 0.00557 0.00003 0.00010 0.00022 0.00032 0.00589 D53 3.13820 0.00001 -0.00021 0.00032 0.00011 3.13832 D54 -3.13206 0.00001 -0.00056 0.00094 0.00037 -3.13169 D55 0.00057 -0.00000 -0.00087 0.00104 0.00017 0.00073 D56 -0.00235 0.00000 -0.00028 0.00067 0.00040 -0.00196 D57 3.13514 -0.00001 -0.00051 0.00045 -0.00006 3.13508 D58 -3.13495 0.00002 0.00003 0.00058 0.00061 -3.13434 D59 0.00255 0.00000 -0.00021 0.00036 0.00015 0.00269 D60 -0.00267 -0.00003 0.00033 -0.00079 -0.00046 -0.00313 D61 3.14090 -0.00001 -0.00018 -0.00058 -0.00076 3.14014 D62 -3.14017 -0.00001 0.00057 -0.00057 0.00000 -3.14017 D63 0.00340 0.00000 0.00006 -0.00036 -0.00030 0.00310 D64 0.00456 0.00002 -0.00021 0.00001 -0.00020 0.00436 D65 -3.13649 -0.00000 -0.00141 -0.00028 -0.00169 -3.13818 D66 -3.13900 0.00000 0.00030 -0.00020 0.00010 -3.13890 D67 0.00314 -0.00002 -0.00090 -0.00049 -0.00139 0.00175 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.066167 0.001800 NO RMS Displacement 0.015725 0.001200 NO Predicted change in Energy=-5.140549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033432 0.182966 -0.005061 2 6 0 0.004252 -0.125476 1.514382 3 6 0 1.322840 -0.090875 2.214989 4 6 0 2.529278 0.167790 1.552531 5 6 0 3.729221 0.166118 2.253926 6 6 0 3.739026 -0.090877 3.621656 7 6 0 2.543054 -0.345744 4.291358 8 6 0 1.345264 -0.345655 3.593107 9 1 0 0.410775 -0.544305 4.101174 10 1 0 2.548646 -0.544879 5.356048 11 1 0 4.675905 -0.092356 4.165745 12 1 0 4.656853 0.367396 1.732464 13 1 0 2.539815 0.383898 0.493496 14 8 0 -1.024432 -0.367493 2.119306 15 6 0 -1.328044 -0.238319 -0.665034 16 6 0 -1.389605 -1.469897 -1.317816 17 6 0 -2.566975 -1.896050 -1.925762 18 6 0 -3.698859 -1.087686 -1.893049 19 6 0 -3.645210 0.145192 -1.247735 20 6 0 -2.468594 0.564996 -0.636115 21 1 0 -2.451612 1.526851 -0.137279 22 1 0 -4.521781 0.781409 -1.218812 23 1 0 -4.615511 -1.413021 -2.370229 24 1 0 -2.596111 -2.854109 -2.430979 25 1 0 -0.508593 -2.101776 -1.355564 26 8 0 0.297102 1.562631 -0.199950 27 1 0 -0.336307 2.116962 0.273099 28 1 0 0.779480 -0.367396 -0.480014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550891 0.000000 3 C 2.615929 1.493560 0.000000 4 C 2.998967 2.542285 1.400446 0.000000 5 C 4.388720 3.808851 2.420379 1.389900 0.000000 6 C 5.240182 4.288396 2.795831 2.410742 1.391700 7 C 5.037562 3.769036 2.421815 2.786589 2.412494 8 C 3.889352 2.483524 1.401651 2.414428 2.781829 9 H 4.193735 2.651825 2.143631 3.389795 3.863821 10 H 5.994862 4.626903 3.402201 3.869756 3.394472 11 H 6.296768 5.371700 3.879239 3.391839 2.148971 12 H 5.005175 4.683713 3.399777 2.144480 1.083021 13 H 2.628789 2.780422 2.161013 1.080912 2.135703 14 O 2.407908 1.217661 2.365451 3.638216 4.785403 15 C 1.512966 2.556873 3.917073 4.467824 5.853189 16 C 2.508881 3.430984 4.662593 5.126261 6.452617 17 C 3.798716 4.645507 5.961136 6.506132 7.833544 18 C 4.314442 5.123423 6.564074 7.227581 8.599174 19 C 3.819765 4.584880 6.060338 6.779845 8.163596 20 C 2.544443 3.349083 4.788939 5.470528 6.850136 21 H 2.769676 3.389607 4.732514 5.432473 6.765512 22 H 4.687921 5.364491 6.834578 7.600941 8.973156 23 H 5.397837 6.171725 7.618156 8.302712 9.670111 24 H 4.655774 5.456483 6.676726 7.160297 8.430892 25 H 2.696235 3.522124 4.488510 4.778766 6.010893 26 O 1.432030 2.423716 3.101315 3.162180 4.444232 27 H 1.977232 2.585593 3.376130 3.694292 4.925239 28 H 1.090553 2.153397 2.763104 2.734860 4.057097 6 7 8 9 10 6 C 0.000000 7 C 1.394205 0.000000 8 C 2.407452 1.386454 0.000000 9 H 3.393050 2.149932 1.082064 0.000000 10 H 2.152031 1.083167 2.143776 2.478951 0.000000 11 H 1.083410 2.151520 3.388988 4.289494 2.479280 12 H 2.149759 3.394798 3.864848 4.946833 4.290354 13 H 3.383623 3.867318 3.400998 4.290654 4.950466 14 O 5.002410 4.176750 2.790704 2.453342 4.824401 15 C 6.638724 6.289894 5.028903 5.082702 7.167714 16 C 7.252788 6.942072 5.732417 5.784769 7.804225 17 C 8.590585 8.195635 6.940264 6.856980 9.001111 18 C 9.312773 8.818098 7.489439 7.288009 9.585163 19 C 8.848369 8.319686 6.969900 6.748129 9.080197 20 C 7.556014 7.087035 5.767246 5.653603 7.893702 21 H 7.420959 6.932974 5.642546 5.517919 7.711762 22 H 9.614154 9.030191 7.671184 7.374950 9.745704 23 H 10.365763 9.836711 8.498911 8.239981 10.572330 24 H 9.187155 8.825687 7.623412 7.552854 9.614513 25 H 6.845342 6.654617 5.568671 5.748648 7.537663 26 O 5.402371 5.371969 4.373498 4.790801 6.354539 27 H 5.718018 5.522866 4.462580 4.721720 6.422205 28 H 5.065479 5.086910 4.112287 4.599405 6.100907 11 12 13 14 15 11 H 0.000000 12 H 2.476407 0.000000 13 H 4.274940 2.452990 0.000000 14 O 6.062793 5.741664 3.988948 0.000000 15 C 7.707473 6.475637 4.085300 2.803822 0.000000 16 C 8.292013 7.017086 4.707202 3.628010 1.395242 17 C 9.634266 8.407704 6.093462 4.591133 2.423316 18 C 10.384428 9.223856 6.839752 4.875472 2.801823 19 C 9.929912 8.823559 6.429883 4.297474 2.419892 20 C 8.633299 7.511405 5.137410 3.247689 1.395352 21 H 8.481707 7.441138 5.159318 3.273768 2.157952 22 H 10.693659 9.650324 7.277098 4.969352 3.398010 23 H 11.436500 10.294596 7.913819 5.843364 3.885236 24 H 10.199328 8.962022 6.739065 5.418352 3.401311 25 H 7.835920 6.504964 4.346308 3.917723 2.149606 26 O 6.400953 4.916324 2.626793 3.294052 2.469984 27 H 6.719825 5.488385 3.365139 3.170885 2.722312 28 H 6.069667 4.524267 2.147311 3.163948 2.119564 16 17 18 19 20 16 C 0.000000 17 C 1.391907 0.000000 18 C 2.410318 1.391289 0.000000 19 C 2.775099 2.406030 1.392586 0.000000 20 C 2.402025 2.780219 2.413460 1.390948 0.000000 21 H 3.391464 3.863707 3.387353 2.137000 1.083647 22 H 3.858589 3.389665 2.150654 1.083506 2.145214 23 H 3.393712 2.151132 1.083418 2.151629 3.395431 24 H 2.147286 1.083499 2.150738 3.390647 3.863687 25 H 1.084840 2.145783 3.390437 3.859904 3.386869 26 O 3.645658 4.810804 5.085122 4.318426 2.972304 27 H 4.062758 5.090691 5.125302 4.141213 2.789609 28 H 2.573393 3.952940 4.750895 4.519958 3.382855 21 22 23 24 25 21 H 0.000000 22 H 2.451734 0.000000 23 H 4.279179 2.479933 0.000000 24 H 4.947197 4.288886 2.481613 0.000000 25 H 4.292607 4.943393 4.286106 2.465818 0.000000 26 O 2.749661 4.986984 6.139901 5.731995 3.925871 27 H 2.234089 4.639794 6.144880 6.093464 4.525480 28 H 3.761063 5.474390 5.811383 4.624352 2.331050 26 27 28 26 O 0.000000 27 H 0.965539 0.000000 28 H 2.009012 2.825632 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 0.481913 -0.736370 0.182037 2 6 0 -0.479263 0.480713 0.171521 3 6 0 -1.941699 0.231001 -0.000658 4 6 0 -2.477062 -1.048688 -0.193096 5 6 0 -3.845403 -1.217620 -0.368952 6 6 0 -4.693686 -0.114452 -0.352655 7 6 0 -4.171281 1.163430 -0.157922 8 6 0 -2.806453 1.333966 0.016483 9 1 0 -2.388719 2.320855 0.166190 10 1 0 -4.830113 2.023076 -0.143841 11 1 0 -5.759801 -0.248956 -0.490801 12 1 0 -4.249618 -2.211418 -0.516975 13 1 0 -1.835642 -1.918716 -0.194169 14 8 0 -0.046265 1.608665 0.322962 15 6 0 1.932021 -0.350078 -0.010398 16 6 0 2.492132 -0.423502 -1.286166 17 6 0 3.819331 -0.064674 -1.503404 18 6 0 4.606227 0.366885 -0.440278 19 6 0 4.056823 0.438885 0.837324 20 6 0 2.728415 0.085228 1.049447 21 1 0 2.321902 0.152376 2.051710 22 1 0 4.663124 0.772638 1.670986 23 1 0 5.641430 0.641351 -0.604041 24 1 0 4.238937 -0.130739 -2.500167 25 1 0 1.887607 -0.767823 -2.118554 26 8 0 0.236083 -1.502996 1.366335 27 1 0 0.381508 -0.950946 2.145025 28 1 0 0.198761 -1.395383 -0.639445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5912242 0.2523609 0.2454777 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 988.6352269522 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= 1.10D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.48D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999797 -0.020149 -0.000439 0.000145 Ang= -2.31 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= 14945472. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 208 158. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 160. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2209 916. Error on total polarization charges = 0.01849 SCF Done: E(RB3LYP) = -691.367928842 A.U. after 11 cycles NFock= 11 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 -0.000114822 -0.000491985 -0.000038466 2 6 -0.000038938 0.000104431 0.000109157 3 6 -0.000112886 -0.000079506 0.000040317 4 6 -0.000221049 0.000050768 0.000058888 5 6 0.000072467 0.000007388 -0.000070241 6 6 0.000041470 0.000009048 0.000015942 7 6 0.000006068 -0.000012324 0.000043824 8 6 -0.000003340 0.000039100 -0.000152896 9 1 0.000032402 -0.000023120 0.000047021 10 1 -0.000000818 -0.000017861 -0.000001541 11 1 0.000006739 0.000015910 0.000007149 12 1 -0.000007196 0.000016830 -0.000003604 13 1 0.000116770 -0.000038693 -0.000001486 14 8 -0.000073424 0.000136212 -0.000096380 15 6 0.000219978 -0.000164323 -0.000081985 16 6 0.000051477 0.000023148 0.000029624 17 6 -0.000068496 -0.000040103 0.000004411 18 6 0.000043237 -0.000041706 0.000020336 19 6 -0.000000008 0.000148083 0.000031599 20 6 0.000052777 -0.000233436 0.000013317 21 1 -0.000030963 0.000042036 -0.000049807 22 1 -0.000018142 -0.000002596 0.000009322 23 1 -0.000007906 0.000004049 0.000000933 24 1 -0.000002526 0.000002868 -0.000014579 25 1 -0.000004656 0.000076020 -0.000010854 26 8 0.000160050 0.000268573 0.000136269 27 1 0.000046922 0.000087712 0.000039236 28 1 -0.000145188 0.000113479 -0.000085503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491985 RMS 0.000098012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388227 RMS 0.000084012 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 6 7 8 9 10 11 DE= 2.20D-06 DEPred=-5.14D-06 R=-4.28D-01 Trust test=-4.28D-01 RLast= 7.73D-02 DXMaxT set to 1.58D-01 ITU= -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00076 0.00173 0.00793 0.00970 0.01661 Eigenvalues --- 0.01777 0.02046 0.02086 0.02113 0.02118 Eigenvalues --- 0.02120 0.02127 0.02135 0.02142 0.02145 Eigenvalues --- 0.02150 0.02151 0.02153 0.02155 0.02165 Eigenvalues --- 0.02169 0.02310 0.04042 0.05445 0.06354 Eigenvalues --- 0.08522 0.15665 0.15897 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16031 Eigenvalues --- 0.16064 0.17523 0.21346 0.21905 0.21997 Eigenvalues --- 0.22019 0.22077 0.22584 0.23511 0.23592 Eigenvalues --- 0.24827 0.25832 0.26559 0.28352 0.30605 Eigenvalues --- 0.31195 0.33307 0.34706 0.35048 0.35164 Eigenvalues --- 0.35180 0.35188 0.35194 0.35199 0.35212 Eigenvalues --- 0.35380 0.35457 0.35627 0.39944 0.41574 Eigenvalues --- 0.41958 0.42027 0.42187 0.45166 0.45492 Eigenvalues --- 0.45649 0.46115 0.46253 0.46346 0.46755 Eigenvalues --- 0.47609 0.53688 0.95138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.02872740D-05. 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 DidBck=T Rises=T En-DIIS coefs: 0.43142 0.00000 0.56858 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01718633 RMS(Int)= 0.00009123 Iteration 2 RMS(Cart)= 0.00016435 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93076 -0.00007 0.00004 0.00000 0.00004 2.93080 R2 2.85909 -0.00012 0.00067 0.00000 0.00067 2.85976 R3 2.70614 0.00037 -0.00214 0.00000 -0.00214 2.70401 R4 2.06085 -0.00013 0.00036 0.00000 0.00036 2.06121 R5 2.82242 -0.00006 -0.00024 0.00000 -0.00024 2.82218 R6 2.30105 -0.00001 0.00029 0.00000 0.00029 2.30133 R7 2.64646 -0.00001 -0.00012 0.00000 -0.00012 2.64634 R8 2.64874 -0.00005 0.00018 0.00000 0.00018 2.64892 R9 2.62653 0.00002 -0.00002 0.00000 -0.00002 2.62651 R10 2.04263 -0.00000 -0.00009 0.00000 -0.00009 2.04253 R11 2.62993 -0.00000 -0.00002 0.00000 -0.00002 2.62991 R12 2.04661 0.00000 0.00001 0.00000 0.00001 2.04663 R13 2.63467 0.00004 0.00008 0.00000 0.00008 2.63475 R14 2.04735 0.00001 0.00002 0.00000 0.00002 2.04737 R15 2.62002 0.00009 -0.00002 0.00000 -0.00002 2.61999 R16 2.04689 -0.00000 0.00001 0.00000 0.00001 2.04690 R17 2.04481 -0.00000 -0.00002 0.00000 -0.00002 2.04478 R18 2.63662 -0.00007 -0.00031 0.00000 -0.00031 2.63632 R19 2.63683 -0.00007 -0.00021 0.00000 -0.00021 2.63662 R20 2.63032 0.00007 0.00016 0.00000 0.00016 2.63048 R21 2.05005 -0.00005 0.00008 0.00000 0.00008 2.05013 R22 2.62915 0.00000 -0.00015 0.00000 -0.00015 2.62900 R23 2.04752 0.00000 0.00002 0.00000 0.00002 2.04754 R24 2.63161 0.00002 0.00005 0.00000 0.00005 2.63166 R25 2.04736 0.00001 -0.00000 0.00000 -0.00000 2.04736 R26 2.62851 -0.00007 -0.00013 0.00000 -0.00013 2.62838 R27 2.04753 0.00002 -0.00000 0.00000 -0.00000 2.04753 R28 2.04780 0.00002 0.00051 0.00000 0.00051 2.04831 R29 1.82460 0.00004 -0.00019 0.00000 -0.00019 1.82441 A1 1.97445 -0.00009 -0.00329 0.00000 -0.00329 1.97116 A2 1.89582 -0.00030 0.00240 0.00000 0.00240 1.89822 A3 1.88410 0.00022 -0.00106 0.00000 -0.00106 1.88304 A4 1.98931 0.00039 0.00239 0.00000 0.00239 1.99170 A5 1.88319 -0.00016 -0.00024 0.00000 -0.00023 1.88295 A6 1.82853 -0.00005 -0.00021 0.00000 -0.00021 1.82832 A7 2.06737 -0.00022 0.00018 0.00000 0.00018 2.06755 A8 2.10101 -0.00004 -0.00081 0.00000 -0.00081 2.10020 A9 2.11461 0.00026 0.00067 0.00000 0.00068 2.11528 A10 2.14472 -0.00020 -0.00038 0.00000 -0.00038 2.14434 A11 2.06136 0.00026 0.00013 0.00000 0.00013 2.06149 A12 2.07703 -0.00006 0.00022 0.00000 0.00022 2.07725 A13 2.09995 0.00009 -0.00012 0.00000 -0.00012 2.09982 A14 2.10457 0.00007 -0.00062 0.00000 -0.00062 2.10395 A15 2.07859 -0.00016 0.00074 0.00000 0.00074 2.07932 A16 2.09699 -0.00003 -0.00001 0.00000 -0.00001 2.09698 A17 2.09008 0.00000 -0.00001 0.00000 -0.00001 2.09008 A18 2.09610 0.00003 0.00002 0.00000 0.00002 2.09613 A19 2.09415 -0.00004 0.00013 0.00000 0.00013 2.09428 A20 2.09427 0.00001 -0.00015 0.00000 -0.00015 2.09413 A21 2.09476 0.00003 0.00002 0.00000 0.00002 2.09478 A22 2.09343 0.00002 -0.00007 0.00000 -0.00007 2.09336 A23 2.09593 -0.00001 0.00004 0.00000 0.00004 2.09598 A24 2.09382 -0.00001 0.00002 0.00000 0.00002 2.09385 A25 2.10482 0.00001 -0.00015 0.00000 -0.00015 2.10467 A26 2.07283 0.00006 -0.00050 0.00000 -0.00050 2.07233 A27 2.10554 -0.00007 0.00065 0.00000 0.00065 2.10619 A28 2.08017 0.00006 -0.00030 0.00000 -0.00030 2.07987 A29 2.12949 -0.00005 0.00044 0.00000 0.00044 2.12993 A30 2.07351 -0.00002 -0.00019 0.00000 -0.00019 2.07333 A31 2.10822 -0.00001 0.00003 0.00000 0.00003 2.10825 A32 2.08816 -0.00004 0.00017 0.00000 0.00017 2.08832 A33 2.08680 0.00005 -0.00020 0.00000 -0.00020 2.08661 A34 2.09439 -0.00002 0.00009 0.00000 0.00009 2.09449 A35 2.09108 0.00002 -0.00005 0.00000 -0.00005 2.09103 A36 2.09768 -0.00000 -0.00005 0.00000 -0.00005 2.09763 A37 2.08741 0.00001 -0.00012 0.00000 -0.00012 2.08729 A38 2.09844 0.00001 0.00003 0.00000 0.00003 2.09847 A39 2.09733 -0.00002 0.00009 0.00000 0.00009 2.09742 A40 2.09850 -0.00006 -0.00014 0.00000 -0.00014 2.09835 A41 2.09560 0.00003 0.00009 0.00000 0.00009 2.09569 A42 2.08909 0.00003 0.00005 0.00000 0.00005 2.08914 A43 2.10432 0.00009 0.00033 0.00000 0.00033 2.10465 A44 2.10335 0.00000 0.00126 0.00000 0.00126 2.10461 A45 2.07551 -0.00010 -0.00159 0.00000 -0.00159 2.07393 A46 1.91243 0.00015 0.00132 0.00000 0.00132 1.91375 D1 2.87212 -0.00012 0.00980 0.00000 0.00979 2.88191 D2 -0.29037 -0.00015 0.01241 0.00000 0.01241 -0.27796 D3 -1.18388 0.00008 0.01238 0.00000 0.01238 -1.17149 D4 1.93682 0.00006 0.01500 0.00000 0.01500 1.95182 D5 0.78962 -0.00002 0.01279 0.00000 0.01279 0.80241 D6 -2.37287 -0.00004 0.01541 0.00000 0.01541 -2.35746 D7 -1.68609 -0.00010 0.03087 0.00000 0.03087 -1.65523 D8 1.44976 -0.00014 0.02507 0.00000 0.02508 1.47484 D9 2.41977 0.00007 0.02835 0.00000 0.02835 2.44813 D10 -0.72756 0.00003 0.02256 0.00000 0.02256 -0.70499 D11 0.39693 0.00002 0.02739 0.00000 0.02739 0.42433 D12 -2.75039 -0.00002 0.02160 0.00000 0.02160 -2.72879 D13 -1.03366 0.00009 0.01713 0.00000 0.01714 -1.01653 D14 1.18504 0.00002 0.01653 0.00000 0.01653 1.20157 D15 -3.04361 -0.00000 0.01737 0.00000 0.01738 -3.02623 D16 -0.03467 0.00003 -0.01011 0.00000 -0.01011 -0.04478 D17 3.12073 0.00002 -0.00820 0.00000 -0.00820 3.11253 D18 3.12799 0.00006 -0.01274 0.00000 -0.01274 3.11526 D19 0.00020 0.00005 -0.01082 0.00000 -0.01082 -0.01062 D20 -3.12361 -0.00002 0.00251 0.00000 0.00251 -3.12110 D21 0.03199 -0.00003 0.00263 0.00000 0.00263 0.03462 D22 0.00406 -0.00001 0.00058 0.00000 0.00058 0.00464 D23 -3.12352 -0.00002 0.00070 0.00000 0.00070 -3.12282 D24 3.12527 0.00001 -0.00184 0.00000 -0.00184 3.12343 D25 -0.01404 0.00002 -0.00211 0.00000 -0.00211 -0.01614 D26 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D27 3.14081 0.00001 -0.00026 0.00000 -0.00026 3.14054 D28 -0.00186 0.00001 -0.00068 0.00000 -0.00068 -0.00254 D29 -3.14150 0.00001 -0.00052 0.00000 -0.00052 3.14117 D30 3.12593 0.00002 -0.00080 0.00000 -0.00080 3.12513 D31 -0.01372 0.00002 -0.00064 0.00000 -0.00064 -0.01436 D32 -0.00140 0.00001 0.00018 0.00000 0.00018 -0.00121 D33 3.14072 0.00000 0.00005 0.00000 0.00005 3.14077 D34 3.13824 0.00000 0.00002 0.00000 0.00002 3.13826 D35 -0.00283 -0.00000 -0.00011 0.00000 -0.00011 -0.00294 D36 0.00239 -0.00002 0.00040 0.00000 0.00040 0.00279 D37 -3.14041 -0.00002 0.00070 0.00000 0.00070 -3.13971 D38 -3.13972 -0.00001 0.00053 0.00000 0.00053 -3.13919 D39 0.00067 -0.00001 0.00083 0.00000 0.00083 0.00150 D40 -0.00013 0.00001 -0.00049 0.00000 -0.00049 -0.00063 D41 3.13913 0.00000 -0.00022 0.00000 -0.00022 3.13891 D42 -3.14052 0.00001 -0.00079 0.00000 -0.00079 -3.14131 D43 -0.00126 -0.00000 -0.00052 0.00000 -0.00052 -0.00178 D44 3.13140 -0.00006 -0.00502 0.00000 -0.00502 3.12637 D45 -0.01421 -0.00006 -0.00426 0.00000 -0.00426 -0.01847 D46 -0.00465 -0.00002 0.00058 0.00000 0.00058 -0.00407 D47 3.13293 -0.00002 0.00134 0.00000 0.00134 3.13427 D48 -3.13635 0.00005 0.00529 0.00000 0.00529 -3.13106 D49 0.00620 0.00006 0.00578 0.00000 0.00578 0.01198 D50 -0.00048 0.00001 -0.00048 0.00000 -0.00048 -0.00095 D51 -3.14111 0.00002 0.00001 0.00000 0.00001 -3.14110 D52 0.00589 0.00001 -0.00007 0.00000 -0.00007 0.00582 D53 3.13832 0.00000 -0.00029 0.00000 -0.00029 3.13803 D54 -3.13169 0.00000 -0.00084 0.00000 -0.00084 -3.13253 D55 0.00073 -0.00000 -0.00106 0.00000 -0.00106 -0.00032 D56 -0.00196 0.00001 -0.00053 0.00000 -0.00053 -0.00249 D57 3.13508 0.00000 -0.00053 0.00000 -0.00053 3.13455 D58 -3.13434 0.00002 -0.00031 0.00000 -0.00031 -3.13466 D59 0.00269 0.00001 -0.00031 0.00000 -0.00031 0.00238 D60 -0.00313 -0.00002 0.00063 0.00000 0.00063 -0.00250 D61 3.14014 -0.00000 0.00024 0.00000 0.00024 3.14037 D62 -3.14017 -0.00001 0.00063 0.00000 0.00063 -3.13954 D63 0.00310 0.00001 0.00024 0.00000 0.00024 0.00333 D64 0.00436 0.00001 -0.00012 0.00000 -0.00012 0.00424 D65 -3.13818 0.00000 -0.00060 0.00000 -0.00060 -3.13878 D66 -3.13890 -0.00001 0.00027 0.00000 0.00027 -3.13862 D67 0.00175 -0.00001 -0.00020 0.00000 -0.00020 0.00155 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.074771 0.001800 NO RMS Displacement 0.017196 0.001200 NO Predicted change in Energy=-1.238054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031803 0.186838 -0.008521 2 6 0 0.007313 -0.140527 1.506942 3 6 0 1.323755 -0.096769 2.210795 4 6 0 2.529057 0.175427 1.551831 5 6 0 3.727816 0.178977 2.255219 6 6 0 3.737299 -0.085419 3.621531 7 6 0 2.542260 -0.353211 4.287934 8 6 0 1.345709 -0.359045 3.587612 9 1 0 0.411651 -0.567825 4.092372 10 1 0 2.547612 -0.557477 5.351659 11 1 0 4.673344 -0.082722 4.167070 12 1 0 4.654738 0.390254 1.736444 13 1 0 2.538816 0.398031 0.494185 14 8 0 -1.019346 -0.407060 2.105275 15 6 0 -1.326641 -0.233441 -0.669508 16 6 0 -1.394799 -1.474128 -1.303774 17 6 0 -2.574022 -1.902351 -1.906849 18 6 0 -3.701117 -1.087027 -1.887734 19 6 0 -3.641061 0.154757 -1.260250 20 6 0 -2.462623 0.576489 -0.653639 21 1 0 -2.441966 1.546060 -0.169507 22 1 0 -4.513866 0.796513 -1.241701 23 1 0 -4.618936 -1.413858 -2.361633 24 1 0 -2.608141 -2.867588 -2.397916 25 1 0 -0.517819 -2.112220 -1.330381 26 8 0 0.295634 1.567950 -0.189581 27 1 0 -0.328377 2.116677 0.301924 28 1 0 0.781961 -0.357008 -0.489916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550910 0.000000 3 C 2.615976 1.493434 0.000000 4 C 2.998805 2.541856 1.400384 0.000000 5 C 4.388543 3.808431 2.420231 1.389889 0.000000 6 C 5.239993 4.288044 2.795621 2.410715 1.391691 7 C 5.037556 3.768967 2.421781 2.786735 2.412612 8 C 3.889433 2.483595 1.401747 2.414617 2.781937 9 H 4.193267 2.651513 2.143399 3.389716 3.863909 10 H 5.994907 4.626967 3.402220 3.869907 3.394582 11 H 6.296557 5.371357 3.879040 3.391767 2.148880 12 H 5.004993 4.683265 3.399655 2.144471 1.083029 13 H 2.627812 2.779249 2.160544 1.080862 2.136105 14 O 2.407506 1.217814 2.365912 3.638235 4.785548 15 C 1.513322 2.554408 3.916558 4.468548 5.854200 16 C 2.508834 3.412409 4.651866 5.125637 6.452935 17 C 3.798847 4.628313 5.950445 6.505463 7.833767 18 C 4.314863 5.115871 6.559565 7.227687 8.599760 19 C 3.820288 4.588591 6.063070 6.780750 8.164524 20 C 2.544974 3.358988 4.795301 5.471911 6.851350 21 H 2.771694 3.413799 4.748198 5.436240 6.768636 22 H 4.688425 5.373466 6.840724 7.602127 8.974136 23 H 5.398254 6.163555 7.612975 8.302699 9.670610 24 H 4.655775 5.433725 6.661641 7.158996 8.430751 25 H 2.696144 3.494816 4.471394 4.777439 6.010950 26 O 1.430898 2.424915 3.096793 3.155917 4.436909 27 H 1.977021 2.580644 3.357480 3.673642 4.901300 28 H 1.090744 2.152762 2.766787 2.739445 4.062156 6 7 8 9 10 6 C 0.000000 7 C 1.394247 0.000000 8 C 2.407431 1.386441 0.000000 9 H 3.393278 2.150301 1.082051 0.000000 10 H 2.152100 1.083173 2.143784 2.479564 0.000000 11 H 1.083421 2.151579 3.388994 4.289863 2.479390 12 H 2.149770 3.394909 3.864964 4.946928 4.290449 13 H 3.383840 3.867416 3.400875 4.290064 4.950568 14 O 5.002815 4.177551 2.791615 2.454008 4.825435 15 C 6.639158 6.289592 5.027952 5.080253 7.167237 16 C 7.247453 6.929941 5.716594 5.762208 7.789586 17 C 8.584696 8.182390 6.923524 6.832705 8.984752 18 C 9.310491 8.812327 7.481966 7.276407 9.577883 19 C 8.850405 8.323090 6.973781 6.752567 9.084288 20 C 7.560041 7.094528 5.776402 5.665291 7.902654 21 H 7.430815 6.951153 5.664967 5.547545 7.733307 22 H 9.618241 9.038122 7.680638 7.387454 9.755520 23 H 10.362898 9.829773 8.490178 8.226588 10.563506 24 H 9.178170 8.806208 7.599490 7.518769 9.590324 25 H 6.836328 6.635032 5.543736 5.714483 7.514236 26 O 5.394743 5.365289 4.368426 4.786451 6.347770 27 H 5.691988 5.498106 4.441565 4.703370 6.397049 28 H 5.070678 5.091809 4.116315 4.602058 6.105875 11 12 13 14 15 11 H 0.000000 12 H 2.476287 0.000000 13 H 4.275209 2.453649 0.000000 14 O 6.063243 5.741688 3.988019 0.000000 15 C 7.708114 6.477230 4.085915 2.797140 0.000000 16 C 8.287853 7.022517 4.712851 3.591826 1.395078 17 C 9.629531 8.413359 6.099003 4.555223 2.423269 18 C 10.382720 9.226990 6.842200 4.857815 2.801931 19 C 9.931844 8.823600 6.428694 4.302997 2.419961 20 C 8.636887 7.510261 5.134563 3.265275 1.395239 21 H 8.490375 7.438532 5.154285 3.318608 2.158836 22 H 10.697321 9.648715 7.274092 4.986232 3.398031 23 H 11.434262 10.298062 7.916568 5.824427 3.885341 24 H 10.191886 8.969720 6.746827 5.371889 3.401230 25 H 7.828729 6.513305 4.355849 3.868182 2.149595 26 O 6.392923 4.909005 2.620708 3.300939 2.471258 27 H 6.692826 5.465329 3.348358 3.177855 2.731898 28 H 6.074999 4.529182 2.150600 3.159467 2.119841 16 17 18 19 20 16 C 0.000000 17 C 1.391992 0.000000 18 C 2.410386 1.391209 0.000000 19 C 2.775041 2.405900 1.392612 0.000000 20 C 2.401656 2.779855 2.413326 1.390881 0.000000 21 H 3.391851 3.863591 3.386873 2.136181 1.083918 22 H 3.858528 3.389584 2.150730 1.083505 2.145187 23 H 3.393782 2.151075 1.083416 2.151705 3.395351 24 H 2.147341 1.083509 2.150647 3.390542 3.863332 25 H 1.084880 2.145771 3.390436 3.859889 3.386650 26 O 3.654207 4.819433 5.089857 4.317524 2.967546 27 H 4.075464 5.106290 5.141371 4.154924 2.800052 28 H 2.578489 3.957071 4.752348 4.518677 3.380169 21 22 23 24 25 21 H 0.000000 22 H 2.450345 0.000000 23 H 4.278519 2.480126 0.000000 24 H 4.947090 4.288852 2.481520 0.000000 25 H 4.293365 4.943378 4.286065 2.465696 0.000000 26 O 2.737762 4.983309 6.145078 5.743052 3.937866 27 H 2.239445 4.652304 6.161827 6.109775 4.536946 28 H 3.757398 5.471890 5.812912 4.629931 2.340209 26 27 28 26 O 0.000000 27 H 0.965437 0.000000 28 H 2.008029 2.824709 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 0.481392 -0.751890 0.136694 2 6 0 -0.476029 0.467101 0.188950 3 6 0 -1.939852 0.230534 0.011182 4 6 0 -2.478592 -1.034970 -0.252135 5 6 0 -3.847901 -1.190750 -0.432463 6 6 0 -4.693692 -0.088694 -0.349318 7 6 0 -4.167924 1.174894 -0.083161 8 6 0 -2.802065 1.332547 0.095147 9 1 0 -2.381022 2.308091 0.299773 10 1 0 -4.824965 2.033440 -0.016373 11 1 0 -5.760575 -0.213036 -0.491090 12 1 0 -4.254814 -2.173562 -0.636065 13 1 0 -1.838558 -1.904353 -0.304959 14 8 0 -0.037611 1.585307 0.390136 15 6 0 1.932392 -0.355544 -0.029599 16 6 0 2.486011 -0.323366 -1.309721 17 6 0 3.811875 0.053713 -1.503466 18 6 0 4.603874 0.397642 -0.412634 19 6 0 4.060694 0.364601 0.869252 20 6 0 2.733742 -0.007007 1.058083 21 1 0 2.333556 -0.022342 2.065304 22 1 0 4.670797 0.629832 1.724478 23 1 0 5.638136 0.685392 -0.558545 24 1 0 4.226473 0.069879 -2.504385 25 1 0 1.877455 -0.598259 -2.164740 26 8 0 0.229205 -1.584166 1.272998 27 1 0 0.356962 -1.074896 2.083177 28 1 0 0.200258 -1.362177 -0.722512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5938369 0.2525819 0.2456078 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 988.8427588838 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= 503 1.00D-06 EigRej= 5.46D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999487 -0.032014 -0.000166 0.000351 Ang= -3.67 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= 14665563. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 151. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 1421 237. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 714. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 1709 156. Error on total polarization charges = 0.01847 SCF Done: E(RB3LYP) = -691.367943564 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.000140275 -0.000801262 -0.000060192 2 6 -0.000210638 -0.000067341 0.000168446 3 6 -0.000164626 -0.000118334 0.000163861 4 6 -0.000245272 0.000096477 0.000085457 5 6 0.000075847 0.000018510 -0.000103468 6 6 0.000052743 -0.000018758 0.000028638 7 6 -0.000018107 0.000011951 0.000055323 8 6 -0.000013682 0.000078773 -0.000288082 9 1 0.000053814 -0.000050378 0.000115172 10 1 0.000010111 -0.000033128 -0.000008443 11 1 -0.000007275 0.000027923 0.000017415 12 1 -0.000006927 0.000015814 0.000000694 13 1 0.000188904 -0.000058018 -0.000034816 14 8 0.000208044 0.000238866 0.000003333 15 6 0.000096632 0.000067273 0.000128626 16 6 -0.000004680 -0.000098017 -0.000102639 17 6 0.000120785 -0.000038639 0.000014606 18 6 -0.000068807 0.000079877 0.000006263 19 6 -0.000032255 -0.000080363 -0.000136914 20 6 0.000035885 0.000127735 0.000067735 21 1 0.000140004 -0.000077613 -0.000098389 22 1 -0.000018949 -0.000004242 0.000010636 23 1 -0.000019094 -0.000007940 0.000014994 24 1 0.000004969 0.000003244 -0.000005632 25 1 0.000001473 0.000084727 -0.000021599 26 8 0.000122523 0.000531798 -0.000000429 27 1 -0.000012762 0.000049688 0.000056738 28 1 -0.000148382 0.000021378 -0.000077337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801262 RMS 0.000140821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578898 RMS 0.000102470 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 7 8 9 10 11 12 DE= -1.47D-05 DEPred=-1.24D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 2.6608D-01 2.4437D-01 Trust test= 1.19D+00 RLast= 8.15D-02 DXMaxT set to 2.44D-01 ITU= 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00011 0.00099 0.00841 0.01045 0.01747 Eigenvalues --- 0.01852 0.02058 0.02087 0.02114 0.02117 Eigenvalues --- 0.02119 0.02129 0.02138 0.02144 0.02145 Eigenvalues --- 0.02151 0.02152 0.02154 0.02165 0.02172 Eigenvalues --- 0.02247 0.02311 0.04089 0.05606 0.06367 Eigenvalues --- 0.08463 0.15660 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16036 Eigenvalues --- 0.16061 0.17676 0.21720 0.21966 0.21997 Eigenvalues --- 0.22020 0.22238 0.23218 0.23541 0.23934 Eigenvalues --- 0.24901 0.26854 0.27005 0.30105 0.31053 Eigenvalues --- 0.33303 0.34111 0.34702 0.35040 0.35178 Eigenvalues --- 0.35181 0.35189 0.35194 0.35202 0.35212 Eigenvalues --- 0.35376 0.35516 0.37084 0.40475 0.41529 Eigenvalues --- 0.41944 0.42164 0.43077 0.45301 0.45531 Eigenvalues --- 0.45645 0.46131 0.46283 0.46460 0.47429 Eigenvalues --- 0.48554 0.53848 0.95793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.99107243D-05. 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 9 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 2.13426 -0.10371 0.53749 0.43196 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07945826 RMS(Int)= 0.00187163 Iteration 2 RMS(Cart)= 0.00325744 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93080 0.00014 -0.00004 -0.00081 -0.00084 2.92995 R2 2.85976 -0.00017 -0.00241 -0.00068 -0.00309 2.85668 R3 2.70401 0.00058 0.00637 0.00217 0.00854 2.71254 R4 2.06121 -0.00009 -0.00123 -0.00072 -0.00195 2.05926 R5 2.82218 -0.00004 0.00047 0.00015 0.00062 2.82280 R6 2.30133 -0.00023 -0.00058 -0.00024 -0.00082 2.30052 R7 2.64634 0.00006 0.00014 -0.00003 0.00010 2.64644 R8 2.64892 -0.00010 -0.00044 -0.00021 -0.00065 2.64827 R9 2.62651 0.00001 0.00017 -0.00001 0.00016 2.62667 R10 2.04253 0.00003 0.00019 -0.00002 0.00017 2.04271 R11 2.62991 -0.00000 0.00006 -0.00004 0.00002 2.62993 R12 2.04663 0.00000 -0.00002 -0.00005 -0.00007 2.04655 R13 2.63475 0.00002 -0.00011 -0.00013 -0.00024 2.63451 R14 2.04737 0.00000 -0.00001 -0.00004 -0.00005 2.04732 R15 2.61999 0.00008 0.00012 0.00006 0.00018 2.62018 R16 2.04690 -0.00000 0.00001 -0.00004 -0.00003 2.04687 R17 2.04478 0.00001 0.00007 -0.00007 0.00000 2.04479 R18 2.63632 0.00004 0.00023 0.00019 0.00043 2.63674 R19 2.63662 -0.00010 0.00132 -0.00011 0.00121 2.63783 R20 2.63048 -0.00005 0.00024 -0.00015 0.00009 2.63057 R21 2.05013 -0.00005 -0.00020 -0.00017 -0.00037 2.04976 R22 2.62900 0.00010 -0.00015 0.00022 0.00007 2.62908 R23 2.04754 -0.00000 -0.00003 -0.00004 -0.00008 2.04746 R24 2.63166 -0.00002 0.00045 -0.00019 0.00026 2.63192 R25 2.04736 0.00001 0.00005 -0.00004 0.00001 2.04737 R26 2.62838 0.00012 -0.00036 -0.00009 -0.00045 2.62794 R27 2.04753 0.00001 -0.00000 0.00000 0.00000 2.04753 R28 2.04831 -0.00011 -0.00065 -0.00060 -0.00125 2.04706 R29 1.82441 0.00007 0.00053 0.00030 0.00083 1.82524 A1 1.97116 0.00041 0.00854 0.00130 0.00981 1.98097 A2 1.89822 -0.00034 -0.00738 -0.00344 -0.01081 1.88742 A3 1.88304 0.00004 0.00392 0.00271 0.00660 1.88965 A4 1.99170 -0.00001 -0.00532 -0.00061 -0.00592 1.98577 A5 1.88295 -0.00022 0.00059 0.00021 0.00077 1.88372 A6 1.82832 0.00011 -0.00036 0.00005 -0.00030 1.82802 A7 2.06755 -0.00034 -0.00062 0.00033 -0.00029 2.06726 A8 2.10020 0.00027 0.00210 -0.00053 0.00157 2.10177 A9 2.11528 0.00007 -0.00158 0.00012 -0.00146 2.11382 A10 2.14434 -0.00019 0.00084 0.00024 0.00108 2.14541 A11 2.06149 0.00028 -0.00005 0.00013 0.00008 2.06157 A12 2.07725 -0.00008 -0.00075 -0.00034 -0.00109 2.07616 A13 2.09982 0.00010 0.00050 0.00025 0.00075 2.10058 A14 2.10395 0.00013 0.00180 0.00063 0.00243 2.10638 A15 2.07932 -0.00023 -0.00229 -0.00088 -0.00317 2.07615 A16 2.09698 -0.00003 -0.00000 -0.00002 -0.00002 2.09696 A17 2.09008 0.00001 -0.00009 0.00005 -0.00004 2.09004 A18 2.09613 0.00003 0.00009 -0.00003 0.00005 2.09618 A19 2.09428 -0.00005 -0.00043 -0.00016 -0.00059 2.09369 A20 2.09413 0.00003 0.00041 0.00013 0.00054 2.09466 A21 2.09478 0.00002 0.00002 0.00003 0.00005 2.09483 A22 2.09336 0.00004 0.00018 0.00006 0.00024 2.09360 A23 2.09598 -0.00003 -0.00003 -0.00003 -0.00006 2.09592 A24 2.09385 -0.00001 -0.00015 -0.00004 -0.00019 2.09366 A25 2.10467 0.00002 0.00050 0.00020 0.00071 2.10537 A26 2.07233 0.00013 0.00117 0.00037 0.00154 2.07387 A27 2.10619 -0.00015 -0.00168 -0.00057 -0.00225 2.10394 A28 2.07987 -0.00005 0.00211 0.00049 0.00259 2.08246 A29 2.12993 0.00002 -0.00219 -0.00066 -0.00286 2.12708 A30 2.07333 0.00003 0.00016 0.00016 0.00032 2.07365 A31 2.10825 0.00001 -0.00007 -0.00018 -0.00026 2.10799 A32 2.08832 -0.00006 -0.00039 -0.00030 -0.00069 2.08764 A33 2.08661 0.00004 0.00046 0.00048 0.00094 2.08754 A34 2.09449 -0.00001 -0.00020 -0.00008 -0.00028 2.09420 A35 2.09103 0.00001 0.00003 0.00015 0.00019 2.09122 A36 2.09763 0.00001 0.00017 -0.00007 0.00010 2.09773 A37 2.08729 -0.00001 0.00050 0.00024 0.00073 2.08802 A38 2.09847 0.00001 -0.00006 -0.00008 -0.00014 2.09833 A39 2.09742 -0.00000 -0.00043 -0.00016 -0.00059 2.09683 A40 2.09835 0.00000 -0.00006 -0.00018 -0.00024 2.09812 A41 2.09569 -0.00001 -0.00016 0.00013 -0.00004 2.09565 A42 2.08914 0.00001 0.00022 0.00005 0.00027 2.08941 A43 2.10465 -0.00002 -0.00033 0.00004 -0.00029 2.10436 A44 2.10461 -0.00011 -0.00237 -0.00128 -0.00365 2.10096 A45 2.07393 0.00013 0.00270 0.00124 0.00394 2.07786 A46 1.91375 0.00003 -0.00392 -0.00008 -0.00400 1.90975 D1 2.88191 0.00001 -0.02090 -0.01957 -0.04044 2.84147 D2 -0.27796 -0.00007 -0.02600 -0.02380 -0.04978 -0.32774 D3 -1.17149 0.00004 -0.02739 -0.02215 -0.04953 -1.22102 D4 1.95182 -0.00005 -0.03249 -0.02638 -0.05887 1.89295 D5 0.80241 0.00001 -0.02949 -0.02242 -0.05193 0.75048 D6 -2.35746 -0.00007 -0.03459 -0.02666 -0.06127 -2.41873 D7 -1.65523 -0.00012 -0.10587 -0.02877 -0.13465 -1.78988 D8 1.47484 -0.00006 -0.09262 -0.02948 -0.12211 1.35272 D9 2.44813 0.00001 -0.09850 -0.02463 -0.12312 2.32501 D10 -0.70499 0.00007 -0.08524 -0.02534 -0.11058 -0.81558 D11 0.42433 0.00003 -0.09538 -0.02447 -0.11985 0.30448 D12 -2.72879 0.00009 -0.08213 -0.02519 -0.10731 -2.83610 D13 -1.01653 -0.00008 -0.07493 -0.00348 -0.07843 -1.09495 D14 1.20157 0.00018 -0.07360 -0.00502 -0.07860 1.12297 D15 -3.02623 -0.00003 -0.07594 -0.00506 -0.08100 -3.10723 D16 -0.04478 0.00004 0.02066 0.01412 0.03478 -0.01001 D17 3.11253 0.00001 0.01711 0.01141 0.02853 3.14105 D18 3.11526 0.00012 0.02575 0.01839 0.04415 -3.12378 D19 -0.01062 0.00010 0.02221 0.01569 0.03790 0.02727 D20 -3.12110 -0.00004 -0.00474 -0.00334 -0.00808 -3.12918 D21 0.03462 -0.00006 -0.00560 -0.00360 -0.00920 0.02542 D22 0.00464 -0.00002 -0.00116 -0.00061 -0.00177 0.00287 D23 -3.12282 -0.00003 -0.00202 -0.00087 -0.00289 -3.12571 D24 3.12343 0.00003 0.00346 0.00236 0.00582 3.12925 D25 -0.01614 0.00005 0.00424 0.00268 0.00692 -0.00923 D26 -0.00307 0.00000 0.00004 -0.00024 -0.00020 -0.00327 D27 3.14054 0.00002 0.00082 0.00008 0.00090 3.14144 D28 -0.00254 0.00001 0.00125 0.00080 0.00204 -0.00049 D29 3.14117 0.00001 0.00090 0.00063 0.00153 -3.14049 D30 3.12513 0.00003 0.00212 0.00106 0.00319 3.12832 D31 -0.01436 0.00003 0.00178 0.00090 0.00267 -0.01168 D32 -0.00121 0.00001 -0.00021 -0.00012 -0.00034 -0.00155 D33 3.14077 0.00001 0.00003 -0.00016 -0.00014 3.14063 D34 3.13826 0.00000 0.00014 0.00004 0.00018 3.13844 D35 -0.00294 0.00000 0.00037 0.00000 0.00038 -0.00256 D36 0.00279 -0.00002 -0.00090 -0.00073 -0.00163 0.00116 D37 -3.13971 -0.00002 -0.00159 -0.00079 -0.00238 3.14110 D38 -3.13919 -0.00002 -0.00114 -0.00069 -0.00183 -3.14102 D39 0.00150 -0.00002 -0.00182 -0.00075 -0.00258 -0.00108 D40 -0.00063 0.00002 0.00098 0.00091 0.00190 0.00127 D41 3.13891 -0.00000 0.00020 0.00058 0.00078 3.13969 D42 -3.14131 0.00002 0.00167 0.00098 0.00264 -3.13867 D43 -0.00178 0.00000 0.00088 0.00065 0.00153 -0.00025 D44 3.12637 0.00002 0.01280 -0.00083 0.01198 3.13835 D45 -0.01847 0.00000 0.01104 -0.00070 0.01035 -0.00812 D46 -0.00407 -0.00004 -0.00001 -0.00013 -0.00014 -0.00421 D47 3.13427 -0.00006 -0.00177 -0.00000 -0.00178 3.13250 D48 -3.13106 -0.00002 -0.01397 0.00034 -0.01362 3.13850 D49 0.01198 0.00000 -0.01678 -0.00008 -0.01685 -0.00488 D50 -0.00095 0.00004 -0.00076 -0.00037 -0.00114 -0.00209 D51 -3.14110 0.00007 -0.00358 -0.00079 -0.00437 3.13772 D52 0.00582 0.00001 0.00017 0.00000 0.00018 0.00600 D53 3.13803 0.00001 0.00056 0.00034 0.00091 3.13893 D54 -3.13253 0.00003 0.00193 -0.00013 0.00181 -3.13072 D55 -0.00032 0.00002 0.00233 0.00021 0.00254 0.00222 D56 -0.00249 0.00002 0.00043 0.00062 0.00106 -0.00143 D57 3.13455 0.00001 0.00107 0.00033 0.00140 3.13596 D58 -3.13466 0.00003 0.00004 0.00028 0.00033 -3.13433 D59 0.00238 0.00002 0.00068 -0.00000 0.00067 0.00305 D60 -0.00250 -0.00003 -0.00120 -0.00113 -0.00233 -0.00483 D61 3.14037 -0.00002 0.00052 -0.00028 0.00024 3.14062 D62 -3.13954 -0.00001 -0.00184 -0.00084 -0.00268 3.14097 D63 0.00333 -0.00000 -0.00011 0.00001 -0.00010 0.00323 D64 0.00424 -0.00001 0.00138 0.00101 0.00239 0.00662 D65 -3.13878 -0.00003 0.00414 0.00142 0.00557 -3.13321 D66 -3.13862 -0.00002 -0.00035 0.00016 -0.00018 -3.13881 D67 0.00155 -0.00005 0.00242 0.00058 0.00300 0.00455 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.316316 0.001800 NO RMS Displacement 0.079615 0.001200 NO Predicted change in Energy=-1.833922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031478 0.175143 -0.003381 2 6 0 -0.002610 -0.074096 1.526646 3 6 0 1.318661 -0.069601 2.223455 4 6 0 2.531317 0.137950 1.554415 5 6 0 3.732169 0.116603 2.254075 6 6 0 3.737216 -0.111064 3.627019 7 6 0 2.535418 -0.316419 4.303101 8 6 0 1.336759 -0.294937 3.606505 9 1 0 0.398565 -0.454911 4.121325 10 1 0 2.536967 -0.494248 5.371557 11 1 0 4.674510 -0.128140 4.170096 12 1 0 4.664172 0.279312 1.727041 13 1 0 2.548805 0.328816 0.490589 14 8 0 -1.038751 -0.239673 2.143907 15 6 0 -1.325248 -0.250621 -0.659193 16 6 0 -1.366696 -1.447507 -1.375165 17 6 0 -2.542811 -1.870679 -1.987905 18 6 0 -3.693198 -1.093646 -1.896261 19 6 0 -3.659870 0.105229 -1.188207 20 6 0 -2.485070 0.521085 -0.571116 21 1 0 -2.482390 1.452889 -0.018682 22 1 0 -4.551409 0.716374 -1.113074 23 1 0 -4.609259 -1.416767 -2.376076 24 1 0 -2.556794 -2.801572 -2.542113 25 1 0 -0.470769 -2.053156 -1.459107 26 8 0 0.312105 1.548770 -0.238996 27 1 0 -0.352290 2.120220 0.167135 28 1 0 0.778423 -0.395055 -0.457706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550463 0.000000 3 C 2.615640 1.493761 0.000000 4 C 2.999338 2.542936 1.400438 0.000000 5 C 4.389142 3.809737 2.420874 1.389973 0.000000 6 C 5.240684 4.289433 2.796626 2.410786 1.391701 7 C 5.037497 3.769484 2.422053 2.785990 2.412101 8 C 3.889001 2.483645 1.401403 2.413593 2.781442 9 H 4.194652 2.652983 2.144050 3.389564 3.863440 10 H 5.994577 4.627021 3.402226 3.869145 3.394163 11 H 6.297318 5.372728 3.880020 3.392030 2.149196 12 H 5.005431 4.684432 3.400089 2.144493 1.082990 13 H 2.631631 2.783069 2.162132 1.080954 2.134307 14 O 2.407804 1.217380 2.364877 3.638061 4.785472 15 C 1.511689 2.560942 3.915697 4.463647 5.848029 16 C 2.509500 3.488194 4.696790 5.127438 6.451065 17 C 3.798751 4.693868 5.990860 6.506104 7.830648 18 C 4.312889 5.135778 6.568064 7.222782 8.592209 19 C 3.817581 4.558304 6.037862 6.771546 8.154242 20 C 2.542068 3.304157 4.756775 5.461576 6.841006 21 H 2.764026 3.296822 4.668313 5.416730 6.750691 22 H 4.685523 5.318320 6.797640 7.590460 8.961868 23 H 5.396289 6.185080 7.623043 8.297815 9.662760 24 H 4.656524 5.524290 6.722608 7.163184 8.430315 25 H 2.697671 3.612557 4.549485 4.784849 6.013340 26 O 1.435415 2.418726 3.113832 3.183024 4.468036 27 H 1.978717 2.604913 3.437418 3.764190 5.005258 28 H 1.089714 2.156544 2.754343 2.721279 4.042297 6 7 8 9 10 6 C 0.000000 7 C 1.394123 0.000000 8 C 2.407576 1.386538 0.000000 9 H 3.392516 2.149038 1.082054 0.000000 10 H 2.151940 1.083155 2.143743 2.477376 0.000000 11 H 1.083395 2.151478 3.389105 4.288691 2.479241 12 H 2.149780 3.394491 3.864430 4.946421 4.290209 13 H 3.382751 3.866750 3.401038 4.291853 4.949892 14 O 5.002602 4.176444 2.790214 2.454054 4.823722 15 C 6.634729 6.287561 5.028362 5.085923 7.165613 16 C 7.270340 6.982016 5.783954 5.857712 7.852742 17 C 8.605948 8.232914 6.987950 6.926671 9.047673 18 C 9.310378 8.822235 7.497922 7.304919 9.591424 19 C 8.828933 8.289381 6.936548 6.706398 9.043819 20 C 7.532648 7.047318 5.720558 5.593471 7.846472 21 H 7.377031 6.854681 5.548223 5.392519 7.618397 22 H 9.584072 8.979127 7.613652 7.298840 9.683032 23 H 10.363670 9.842183 8.509108 8.259521 10.580426 24 H 9.214748 8.886144 7.697304 7.657831 9.690012 25 H 6.880955 6.727292 5.658526 5.869527 7.624608 26 O 5.425174 5.390055 4.386006 4.799439 6.371989 27 H 5.802886 5.601989 4.529364 4.778148 6.501481 28 H 5.051741 5.075283 4.103605 4.595149 6.089551 11 12 13 14 15 11 H 0.000000 12 H 2.476820 0.000000 13 H 4.273897 2.450722 0.000000 14 O 6.062939 5.741642 3.990890 0.000000 15 C 7.702865 6.469010 4.082406 2.817725 0.000000 16 C 8.305830 6.998353 4.686951 3.735008 1.395303 17 C 9.646094 8.388318 6.074970 4.689803 2.423329 18 C 10.380338 9.211892 6.832500 4.909004 2.801467 19 C 9.910992 8.821487 6.435526 4.253494 2.420112 20 C 8.611630 7.513430 5.148212 3.168903 1.395877 21 H 8.441963 7.449710 5.180331 3.102524 2.156659 22 H 10.665021 9.653196 7.289374 4.884743 3.398411 23 H 11.432467 10.281477 7.905866 5.879144 3.884883 24 H 10.222169 8.936435 6.712955 5.552168 3.401389 25 H 7.865590 6.477620 4.311953 4.073455 2.149216 26 O 6.425161 4.941388 2.650172 3.271325 2.468866 27 H 6.807903 5.566609 3.424924 3.154037 2.692648 28 H 6.055352 4.508540 2.134832 3.177209 2.118228 16 17 18 19 20 16 C 0.000000 17 C 1.392038 0.000000 18 C 2.410264 1.391248 0.000000 19 C 2.775714 2.406564 1.392750 0.000000 20 C 2.402625 2.780496 2.413076 1.390645 0.000000 21 H 3.390740 3.863624 3.387654 2.137857 1.083259 22 H 3.859206 3.390080 2.150832 1.083506 2.145137 23 H 3.393668 2.151028 1.083420 2.151475 3.394898 24 H 2.147462 1.083469 2.150709 3.391066 3.863939 25 H 1.084685 2.146225 3.390547 3.860359 3.387130 26 O 3.617586 4.785589 5.076548 4.331443 2.998437 27 H 4.017012 5.036849 5.074269 4.103319 2.766044 28 H 2.559477 3.943294 4.748985 4.525744 3.391542 21 22 23 24 25 21 H 0.000000 22 H 2.453769 0.000000 23 H 4.279696 2.479680 0.000000 24 H 4.947088 4.289124 2.481505 0.000000 25 H 4.291130 4.943850 4.286365 2.466684 0.000000 26 O 2.804806 5.011054 6.130363 5.697404 3.882710 27 H 2.239908 4.608939 6.090976 6.035222 4.480599 28 H 3.773664 5.483784 5.809575 4.610830 2.304904 26 27 28 26 O 0.000000 27 H 0.965876 0.000000 28 H 2.010906 2.827639 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 0.482848 -0.684217 0.310509 2 6 0 -0.485383 0.511299 0.117620 3 6 0 -1.944152 0.228086 -0.034378 4 6 0 -2.473126 -1.068548 -0.021963 5 6 0 -3.838749 -1.271617 -0.182773 6 6 0 -4.691169 -0.185396 -0.356949 7 6 0 -4.175194 1.109678 -0.368426 8 6 0 -2.813208 1.313739 -0.207671 9 1 0 -2.402241 2.314670 -0.216786 10 1 0 -4.836679 1.956557 -0.504292 11 1 0 -5.755125 -0.346189 -0.482988 12 1 0 -4.237456 -2.278469 -0.170556 13 1 0 -1.830326 -1.925206 0.124347 14 8 0 -0.063209 1.653129 0.120376 15 6 0 1.929732 -0.337303 0.043335 16 6 0 2.514130 -0.726341 -1.162484 17 6 0 3.842923 -0.419591 -1.441741 18 6 0 4.606477 0.276618 -0.510157 19 6 0 4.033172 0.664346 0.698454 20 6 0 2.703254 0.362636 0.970816 21 1 0 2.274224 0.680076 1.913480 22 1 0 4.621573 1.206042 1.429437 23 1 0 5.642533 0.512805 -0.721349 24 1 0 4.281708 -0.731476 -2.382007 25 1 0 1.927455 -1.278225 -1.888967 26 8 0 0.252178 -1.240416 1.613525 27 1 0 0.459718 -0.579193 2.286302 28 1 0 0.193539 -1.473431 -0.382974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5798928 0.2525236 0.2451759 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 988.3375000551 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= 1.06D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.73D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.991911 0.126926 0.000768 -0.001287 Ang= 14.58 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= 14891952. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 506. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 510 461. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 497. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 536 469. Error on total polarization charges = 0.01839 SCF Done: E(RB3LYP) = -691.367922233 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 -0.000046227 0.000258116 -0.000117500 2 6 0.000363779 0.000323703 -0.000120009 3 6 0.000006870 0.000040483 -0.000124545 4 6 0.000016065 -0.000032835 -0.000090393 5 6 0.000018421 0.000002528 0.000041348 6 6 0.000002182 0.000041518 -0.000024562 7 6 -0.000008026 -0.000055719 0.000007405 8 6 0.000000634 -0.000070106 0.000194528 9 1 -0.000042570 0.000002535 -0.000065541 10 1 -0.000013442 0.000014171 0.000016198 11 1 0.000028683 -0.000012376 -0.000020213 12 1 -0.000002840 0.000022327 -0.000019892 13 1 -0.000122598 0.000051037 0.000023909 14 8 -0.000427091 -0.000158637 0.000109950 15 6 0.000305853 -0.000278316 -0.000110244 16 6 0.000113126 0.000234570 0.000190631 17 6 -0.000326996 -0.000028695 -0.000008205 18 6 0.000198276 -0.000193386 -0.000119871 19 6 0.000060979 0.000316562 0.000272205 20 6 -0.000039146 -0.000501097 -0.000215003 21 1 -0.000349296 0.000435336 0.000072290 22 1 -0.000019785 -0.000016845 0.000003978 23 1 0.000004891 -0.000003680 -0.000027026 24 1 -0.000006064 -0.000002332 -0.000025006 25 1 -0.000003894 -0.000052531 0.000027540 26 8 0.000077555 -0.000235932 0.000142439 27 1 0.000190692 -0.000203934 0.000042136 28 1 0.000019969 0.000103536 -0.000056548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501097 RMS 0.000158850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467997 RMS 0.000126588 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 5 6 7 8 9 10 11 12 13 DE= 2.13D-05 DEPred=-1.83D-05 R=-1.16D+00 Trust test=-1.16D+00 RLast= 3.59D-01 DXMaxT set to 1.22D-01 ITU= -1 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00019 0.00098 0.00670 0.01048 0.01738 Eigenvalues --- 0.01785 0.02015 0.02066 0.02107 0.02115 Eigenvalues --- 0.02120 0.02128 0.02135 0.02139 0.02144 Eigenvalues --- 0.02148 0.02152 0.02153 0.02161 0.02169 Eigenvalues --- 0.02234 0.02333 0.04099 0.04624 0.06312 Eigenvalues --- 0.08331 0.14711 0.15815 0.15978 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16010 0.16033 Eigenvalues --- 0.16069 0.17589 0.18782 0.21983 0.21997 Eigenvalues --- 0.22010 0.22113 0.22927 0.23539 0.23644 Eigenvalues --- 0.24795 0.25756 0.27045 0.28862 0.30947 Eigenvalues --- 0.33371 0.34096 0.34591 0.35087 0.35179 Eigenvalues --- 0.35190 0.35196 0.35199 0.35207 0.35229 Eigenvalues --- 0.35405 0.35552 0.37081 0.40852 0.41579 Eigenvalues --- 0.41925 0.42555 0.42931 0.45282 0.45648 Eigenvalues --- 0.45907 0.46132 0.46280 0.46638 0.47671 Eigenvalues --- 0.48685 0.54301 0.96309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.50294806D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 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 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40549 0.59451 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11450856 RMS(Int)= 0.00427952 Iteration 2 RMS(Cart)= 0.00608418 RMS(Int)= 0.00001163 Iteration 3 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92995 -0.00011 0.00050 -0.00192 -0.00142 2.92853 R2 2.85668 0.00005 0.00183 0.00187 0.00370 2.86038 R3 2.71254 -0.00039 -0.00507 -0.00068 -0.00575 2.70679 R4 2.05926 -0.00002 0.00116 0.00001 0.00116 2.06042 R5 2.82280 -0.00013 -0.00037 0.00046 0.00009 2.82289 R6 2.30052 0.00044 0.00049 -0.00063 -0.00014 2.30038 R7 2.64644 -0.00010 -0.00006 0.00042 0.00036 2.64681 R8 2.64827 0.00009 0.00039 -0.00026 0.00012 2.64839 R9 2.62667 -0.00001 -0.00009 -0.00039 -0.00049 2.62618 R10 2.04271 -0.00002 -0.00010 0.00019 0.00009 2.04280 R11 2.62993 0.00002 -0.00001 -0.00000 -0.00002 2.62992 R12 2.04655 0.00001 0.00004 -0.00012 -0.00008 2.04648 R13 2.63451 0.00011 0.00014 -0.00038 -0.00024 2.63427 R14 2.04732 0.00002 0.00003 -0.00016 -0.00014 2.04718 R15 2.62018 0.00003 -0.00011 -0.00006 -0.00017 2.62001 R16 2.04687 0.00001 0.00002 -0.00018 -0.00016 2.04671 R17 2.04479 0.00000 -0.00000 -0.00012 -0.00013 2.04466 R18 2.63674 -0.00013 -0.00025 0.00245 0.00220 2.63894 R19 2.63783 0.00035 -0.00072 -0.00285 -0.00357 2.63426 R20 2.63057 0.00020 -0.00005 -0.00264 -0.00269 2.62788 R21 2.04976 0.00002 0.00022 -0.00005 0.00017 2.04993 R22 2.62908 -0.00021 -0.00004 0.00227 0.00223 2.63130 R23 2.04746 0.00001 0.00005 -0.00007 -0.00003 2.04743 R24 2.63192 0.00014 -0.00015 -0.00243 -0.00258 2.62933 R25 2.04737 0.00001 -0.00000 -0.00017 -0.00017 2.04719 R26 2.62794 -0.00018 0.00027 0.00237 0.00263 2.63057 R27 2.04753 0.00001 -0.00000 0.00007 0.00007 2.04760 R28 2.04706 0.00041 0.00074 -0.00250 -0.00176 2.04530 R29 1.82524 -0.00024 -0.00049 0.00000 -0.00049 1.82475 A1 1.98097 -0.00024 -0.00583 -0.00037 -0.00619 1.97478 A2 1.88742 -0.00016 0.00642 -0.00069 0.00573 1.89315 A3 1.88965 0.00013 -0.00393 0.00019 -0.00373 1.88592 A4 1.98577 0.00047 0.00352 -0.00109 0.00243 1.98820 A5 1.88372 -0.00003 -0.00046 0.00013 -0.00031 1.88340 A6 1.82802 -0.00017 0.00018 0.00210 0.00227 1.83029 A7 2.06726 -0.00025 0.00017 0.00102 0.00120 2.06845 A8 2.10177 0.00000 -0.00093 -0.00221 -0.00314 2.09863 A9 2.11382 0.00026 0.00087 0.00089 0.00176 2.11558 A10 2.14541 -0.00028 -0.00064 0.00010 -0.00054 2.14488 A11 2.06157 0.00018 -0.00005 -0.00039 -0.00044 2.06113 A12 2.07616 0.00009 0.00065 0.00035 0.00100 2.07716 A13 2.10058 -0.00000 -0.00045 -0.00035 -0.00080 2.09978 A14 2.10638 -0.00012 -0.00144 -0.00036 -0.00180 2.10458 A15 2.07615 0.00012 0.00188 0.00068 0.00256 2.07871 A16 2.09696 -0.00002 0.00001 0.00006 0.00007 2.09704 A17 2.09004 -0.00001 0.00002 0.00036 0.00038 2.09042 A18 2.09618 0.00003 -0.00003 -0.00043 -0.00046 2.09572 A19 2.09369 0.00003 0.00035 0.00015 0.00050 2.09418 A20 2.09466 -0.00005 -0.00032 0.00003 -0.00029 2.09438 A21 2.09483 0.00002 -0.00003 -0.00018 -0.00021 2.09463 A22 2.09360 -0.00002 -0.00014 0.00008 -0.00007 2.09354 A23 2.09592 0.00002 0.00003 -0.00027 -0.00024 2.09568 A24 2.09366 -0.00000 0.00011 0.00020 0.00031 2.09397 A25 2.10537 -0.00008 -0.00042 -0.00028 -0.00070 2.10467 A26 2.07387 -0.00004 -0.00092 0.00092 0.00000 2.07387 A27 2.10394 0.00012 0.00134 -0.00064 0.00070 2.10463 A28 2.08246 -0.00015 -0.00154 -0.00544 -0.00698 2.07548 A29 2.12708 0.00029 0.00170 0.00418 0.00588 2.13296 A30 2.07365 -0.00014 -0.00019 0.00126 0.00107 2.07472 A31 2.10799 0.00007 0.00015 -0.00024 -0.00009 2.10790 A32 2.08764 -0.00001 0.00041 -0.00055 -0.00014 2.08750 A33 2.08754 -0.00006 -0.00056 0.00079 0.00023 2.08778 A34 2.09420 0.00000 0.00017 -0.00026 -0.00009 2.09411 A35 2.09122 0.00001 -0.00011 0.00073 0.00062 2.09184 A36 2.09773 -0.00002 -0.00006 -0.00047 -0.00053 2.09720 A37 2.08802 0.00002 -0.00043 -0.00029 -0.00072 2.08730 A38 2.09833 -0.00002 0.00008 -0.00031 -0.00023 2.09810 A39 2.09683 0.00000 0.00035 0.00059 0.00095 2.09778 A40 2.09812 -0.00001 0.00014 0.00125 0.00139 2.09951 A41 2.09565 -0.00001 0.00002 -0.00006 -0.00004 2.09562 A42 2.08941 0.00002 -0.00016 -0.00119 -0.00135 2.08806 A43 2.10436 0.00006 0.00017 -0.00172 -0.00156 2.10280 A44 2.10096 0.00036 0.00217 -0.00350 -0.00134 2.09962 A45 2.07786 -0.00042 -0.00234 0.00523 0.00288 2.08075 A46 1.90975 -0.00015 0.00238 0.00217 0.00454 1.91430 D1 2.84147 -0.00013 0.02404 -0.05797 -0.03394 2.80753 D2 -0.32774 -0.00004 0.02960 -0.07027 -0.04068 -0.36842 D3 -1.22102 0.00018 0.02945 -0.06023 -0.03079 -1.25181 D4 1.89295 0.00028 0.03500 -0.07253 -0.03753 1.85543 D5 0.75048 -0.00003 0.03087 -0.05803 -0.02715 0.72333 D6 -2.41873 0.00007 0.03643 -0.07033 -0.03389 -2.45262 D7 -1.78988 0.00007 0.08005 0.08455 0.16460 -1.62528 D8 1.35272 0.00001 0.07260 0.08282 0.15543 1.50815 D9 2.32501 0.00010 0.07319 0.08670 0.15988 2.48489 D10 -0.81558 0.00005 0.06574 0.08497 0.15071 -0.66486 D11 0.30448 0.00006 0.07125 0.08464 0.15589 0.46037 D12 -2.83610 0.00000 0.06380 0.08292 0.14672 -2.68938 D13 -1.09495 0.00011 0.04662 0.13726 0.18390 -0.91105 D14 1.12297 0.00001 0.04673 0.13541 0.18212 1.30509 D15 -3.10723 0.00011 0.04816 0.13633 0.18448 -2.92275 D16 -0.01001 0.00013 -0.02067 0.05005 0.02936 0.01936 D17 3.14105 0.00014 -0.01696 0.04268 0.02571 -3.11642 D18 -3.12378 0.00004 -0.02625 0.06249 0.03625 -3.08753 D19 0.02727 0.00005 -0.02253 0.05512 0.03260 0.05987 D20 -3.12918 -0.00000 0.00481 -0.01102 -0.00621 -3.13539 D21 0.02542 0.00004 0.00547 -0.00809 -0.00263 0.02279 D22 0.00287 -0.00001 0.00105 -0.00359 -0.00254 0.00033 D23 -3.12571 0.00003 0.00172 -0.00067 0.00105 -3.12466 D24 3.12925 -0.00002 -0.00346 0.00732 0.00386 3.13311 D25 -0.00923 -0.00001 -0.00411 0.00795 0.00384 -0.00539 D26 -0.00327 -0.00001 0.00012 0.00025 0.00037 -0.00290 D27 3.14144 0.00000 -0.00054 0.00088 0.00034 -3.14140 D28 -0.00049 0.00002 -0.00122 0.00388 0.00267 0.00218 D29 -3.14049 0.00002 -0.00091 0.00351 0.00259 -3.13789 D30 3.12832 -0.00002 -0.00190 0.00100 -0.00090 3.12742 D31 -0.01168 -0.00002 -0.00159 0.00062 -0.00097 -0.01265 D32 -0.00155 -0.00001 0.00020 -0.00080 -0.00060 -0.00215 D33 3.14063 -0.00001 0.00008 -0.00121 -0.00113 3.13951 D34 3.13844 -0.00001 -0.00011 -0.00042 -0.00053 3.13791 D35 -0.00256 -0.00002 -0.00023 -0.00083 -0.00105 -0.00361 D36 0.00116 -0.00001 0.00097 -0.00254 -0.00157 -0.00040 D37 3.14110 0.00001 0.00141 -0.00253 -0.00112 3.13998 D38 -3.14102 -0.00000 0.00109 -0.00213 -0.00104 3.14112 D39 -0.00108 0.00001 0.00153 -0.00212 -0.00059 -0.00167 D40 0.00127 0.00001 -0.00113 0.00280 0.00168 0.00295 D41 3.13969 0.00000 -0.00046 0.00217 0.00170 3.14139 D42 -3.13867 -0.00000 -0.00157 0.00280 0.00123 -3.13744 D43 -0.00025 -0.00001 -0.00091 0.00216 0.00125 0.00100 D44 3.13835 -0.00004 -0.00712 -0.00428 -0.01139 3.12696 D45 -0.00812 -0.00001 -0.00615 -0.00534 -0.01148 -0.01960 D46 -0.00421 0.00002 0.00009 -0.00261 -0.00253 -0.00674 D47 3.13250 0.00005 0.00106 -0.00366 -0.00261 3.12988 D48 3.13850 0.00004 0.00810 0.00581 0.01393 -3.13075 D49 -0.00488 0.00006 0.01002 0.01271 0.02274 0.01786 D50 -0.00209 -0.00002 0.00067 0.00410 0.00477 0.00268 D51 3.13772 0.00000 0.00260 0.01100 0.01357 -3.13189 D52 0.00600 0.00001 -0.00010 -0.00054 -0.00064 0.00536 D53 3.13893 -0.00001 -0.00054 -0.00023 -0.00076 3.13817 D54 -3.13072 -0.00002 -0.00108 0.00052 -0.00055 -3.13127 D55 0.00222 -0.00004 -0.00151 0.00083 -0.00068 0.00154 D56 -0.00143 -0.00003 -0.00063 0.00223 0.00160 0.00017 D57 3.13596 -0.00002 -0.00084 0.00135 0.00051 3.13646 D58 -3.13433 -0.00002 -0.00019 0.00191 0.00172 -3.13261 D59 0.00305 -0.00000 -0.00040 0.00103 0.00063 0.00368 D60 -0.00483 0.00003 0.00139 -0.00075 0.00063 -0.00420 D61 3.14062 0.00002 -0.00015 -0.00327 -0.00342 3.13719 D62 3.14097 0.00002 0.00159 0.00013 0.00172 -3.14049 D63 0.00323 0.00000 0.00006 -0.00239 -0.00233 0.00090 D64 0.00662 -0.00000 -0.00142 -0.00245 -0.00386 0.00276 D65 -3.13321 -0.00003 -0.00331 -0.00925 -0.01257 3.13741 D66 -3.13881 0.00001 0.00011 0.00006 0.00018 -3.13863 D67 0.00455 -0.00002 -0.00178 -0.00674 -0.00853 -0.00398 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.454896 0.001800 NO RMS Displacement 0.114491 0.001200 NO Predicted change in Energy=-5.324114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051051 0.245012 0.001344 2 6 0 -0.009613 -0.059768 1.520224 3 6 0 1.316083 -0.075250 2.208523 4 6 0 2.520169 0.195643 1.546284 5 6 0 3.724780 0.159180 2.238303 6 6 0 3.742393 -0.149752 3.595159 7 6 0 2.549513 -0.420949 4.263529 8 6 0 1.346371 -0.382123 3.575645 9 1 0 0.414456 -0.591054 4.084150 10 1 0 2.561748 -0.662993 5.319137 11 1 0 4.683019 -0.179379 4.131754 12 1 0 4.650303 0.373447 1.718421 13 1 0 2.524840 0.450483 0.495760 14 8 0 -1.042747 -0.244997 2.136796 15 6 0 -1.334037 -0.208277 -0.661684 16 6 0 -1.380229 -1.474923 -1.247849 17 6 0 -2.544210 -1.937240 -1.852185 18 6 0 -3.679487 -1.131612 -1.883141 19 6 0 -3.639630 0.134293 -1.307080 20 6 0 -2.474474 0.592500 -0.698615 21 1 0 -2.461623 1.581620 -0.259403 22 1 0 -4.517324 0.769253 -1.330358 23 1 0 -4.586792 -1.486185 -2.357142 24 1 0 -2.562478 -2.921245 -2.305254 25 1 0 -0.496329 -2.103654 -1.235573 26 8 0 0.242801 1.633658 -0.191008 27 1 0 -0.336277 2.168847 0.366359 28 1 0 0.776270 -0.284234 -0.472213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549711 0.000000 3 C 2.615963 1.493810 0.000000 4 C 3.000075 2.542777 1.400631 0.000000 5 C 4.389562 3.809103 2.420261 1.389714 0.000000 6 C 5.240378 4.288474 2.795584 2.410606 1.391693 7 C 5.037128 3.768992 2.421550 2.786479 2.412332 8 C 3.888664 2.483417 1.401467 2.414523 2.781784 9 H 4.193448 2.652512 2.144053 3.390234 3.863709 10 H 5.994173 4.626826 3.401917 3.869548 3.394135 11 H 6.296969 5.371703 3.878907 3.391639 2.148954 12 H 5.006754 4.684205 3.399787 2.144462 1.082950 13 H 2.630946 2.780887 2.161259 1.081002 2.135689 14 O 2.404938 1.217307 2.366017 3.638302 4.785705 15 C 1.513648 2.556731 3.908826 4.460177 5.842652 16 C 2.507065 3.397570 4.601706 5.080460 6.394112 17 C 3.796529 4.617599 5.904085 6.461170 7.773500 18 C 4.314154 5.118566 6.543191 7.208211 8.571792 19 C 3.821274 4.605250 6.079677 6.788857 8.173426 20 C 2.546306 3.379976 4.823450 5.490313 6.873428 21 H 2.768640 3.445805 4.806968 5.477197 6.821543 22 H 4.689973 5.397457 6.874991 7.624330 9.002211 23 H 5.397448 6.165971 7.594733 8.280953 9.638857 24 H 4.653262 5.416590 6.596750 7.098073 8.346409 25 H 2.691555 3.465369 4.388742 4.703696 5.916586 26 O 1.432371 2.420685 3.135291 3.205070 4.494420 27 H 1.978820 2.530778 3.340633 3.666748 4.902562 28 H 1.090329 2.153556 2.742521 2.710313 4.029544 6 7 8 9 10 6 C 0.000000 7 C 1.393998 0.000000 8 C 2.407343 1.386450 0.000000 9 H 3.392495 2.149321 1.081987 0.000000 10 H 2.151613 1.083071 2.143781 2.478151 0.000000 11 H 1.083323 2.151179 3.388744 4.288633 2.478618 12 H 2.149462 3.394401 3.864730 4.946649 4.289688 13 H 3.383636 3.867309 3.401133 4.291277 4.950369 14 O 5.003345 4.178311 2.792306 2.456701 4.826427 15 C 6.625276 6.275740 5.016947 5.072148 7.152211 16 C 7.173010 6.850476 5.647535 5.694939 7.702189 17 C 8.508234 8.102290 6.856846 6.768013 8.895076 18 C 9.276860 8.779922 7.457837 7.256800 9.541773 19 C 8.866053 8.345386 6.997706 6.784328 9.110407 20 C 7.591896 7.133751 5.815329 5.711529 7.946895 21 H 7.506338 7.041213 5.750190 5.644359 7.835346 22 H 9.660653 9.091113 7.731587 7.449147 9.817351 23 H 10.324304 9.792592 8.462820 8.203900 10.521622 24 H 9.069038 8.690963 7.504080 7.424043 9.459848 25 H 6.717177 6.507593 5.432037 5.605082 7.375063 26 O 5.455526 5.420814 4.412359 4.822425 6.404203 27 H 5.695314 5.497523 4.431508 4.690695 6.399053 28 H 5.035821 5.058689 4.088979 4.580993 6.072160 11 12 13 14 15 11 H 0.000000 12 H 2.476058 0.000000 13 H 4.274917 2.453249 0.000000 14 O 6.063708 5.741806 3.988028 0.000000 15 C 7.693039 6.466501 4.082226 2.813839 0.000000 16 C 8.208626 6.970119 4.690088 3.616965 1.396466 17 C 9.546226 8.357603 6.075305 4.585854 2.423041 18 C 10.344913 9.199014 6.830510 4.888598 2.801007 19 C 9.947150 8.828015 6.430466 4.329890 2.418605 20 C 8.669370 7.526786 5.141969 3.284936 1.393988 21 H 8.569089 7.480038 5.168612 3.330391 2.153371 22 H 10.741549 9.669390 7.282059 5.012240 3.396469 23 H 11.390474 10.266079 7.903482 5.856303 3.884333 24 H 10.072246 8.892085 6.715284 5.404045 3.401557 25 H 7.703030 6.430391 4.318401 3.889223 2.150247 26 O 6.456695 4.965896 2.660687 3.255864 2.469955 27 H 6.699679 5.469690 3.339986 3.075742 2.775448 28 H 6.039056 4.498840 2.129384 3.180770 2.120157 16 17 18 19 20 16 C 0.000000 17 C 1.390615 0.000000 18 C 2.409989 1.392426 0.000000 19 C 2.774522 2.405895 1.391384 0.000000 20 C 2.402763 2.781218 2.414067 1.392039 0.000000 21 H 3.389527 3.863438 3.388413 2.140113 1.082327 22 H 3.858043 3.389777 2.149610 1.083542 2.145594 23 H 3.393037 2.151877 1.083328 2.150742 3.396105 24 H 2.146547 1.083453 2.151436 3.390120 3.864639 25 H 1.084774 2.145162 3.390680 3.859257 3.386832 26 O 3.662570 4.824754 5.088652 4.308942 2.953855 27 H 4.119777 5.163028 5.208679 4.225157 2.861980 28 H 2.582604 3.957567 4.750004 4.513573 3.374501 21 22 23 24 25 21 H 0.000000 22 H 2.456174 0.000000 23 H 4.281154 2.479135 0.000000 24 H 4.946865 4.288545 2.481921 0.000000 25 H 4.289118 4.942771 4.286149 2.466099 0.000000 26 O 2.705789 4.970322 6.144146 5.752110 3.950308 27 H 2.292054 4.724285 6.232463 6.164619 4.565749 28 H 3.743080 5.465197 5.810342 4.632614 2.347875 26 27 28 26 O 0.000000 27 H 0.965617 0.000000 28 H 2.010466 2.821093 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 0.483882 -0.766559 0.120647 2 6 0 -0.478933 0.434623 0.298842 3 6 0 -1.936401 0.223532 0.048454 4 6 0 -2.473343 -1.017064 -0.318125 5 6 0 -3.837792 -1.151194 -0.545266 6 6 0 -4.680039 -0.051320 -0.412196 7 6 0 -4.155600 1.187793 -0.047793 8 6 0 -2.795068 1.323036 0.182220 9 1 0 -2.377014 2.279990 0.465353 10 1 0 -4.809584 2.045022 0.054712 11 1 0 -5.743017 -0.158238 -0.591740 12 1 0 -4.244164 -2.115254 -0.824966 13 1 0 -1.836631 -1.885448 -0.413378 14 8 0 -0.052268 1.512539 0.670178 15 6 0 1.928744 -0.350272 -0.053163 16 6 0 2.430982 -0.177504 -1.344683 17 6 0 3.747546 0.221040 -1.548718 18 6 0 4.583343 0.446460 -0.458086 19 6 0 4.092415 0.270190 0.831824 20 6 0 2.772665 -0.124188 1.033063 21 1 0 2.410081 -0.259910 2.043777 22 1 0 4.737227 0.439503 1.685998 23 1 0 5.610976 0.752427 -0.612861 24 1 0 4.122633 0.347459 -2.557281 25 1 0 1.787795 -0.360807 -2.198759 26 8 0 0.269649 -1.683799 1.199748 27 1 0 0.326204 -1.214355 2.041674 28 1 0 0.182046 -1.311748 -0.774050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5602940 0.2529987 0.2470567 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 988.6685184728 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= 1.13D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.70D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.985299 -0.170807 -0.003079 0.001087 Ang= -19.67 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= 15106608. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1569 766. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 339. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2207 948. Error on total polarization charges = 0.01834 SCF Done: E(RB3LYP) = -691.367913687 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045162 -0.000296703 -0.000782438 2 6 0.000850916 0.000973397 0.000227959 3 6 -0.000368027 -0.000192770 -0.000153808 4 6 -0.000439493 -0.000036264 -0.000017345 5 6 0.000188512 0.000051135 -0.000009892 6 6 0.000070144 -0.000005415 -0.000048578 7 6 -0.000060680 -0.000064105 0.000049878 8 6 0.000061237 0.000014135 0.000078226 9 1 -0.000087551 -0.000014374 -0.000008712 10 1 -0.000031898 0.000004797 0.000063791 11 1 0.000065422 -0.000007479 0.000005294 12 1 0.000005977 0.000024256 -0.000073343 13 1 0.000089794 0.000035212 -0.000032911 14 8 -0.000524084 -0.000381600 0.000208501 15 6 0.000825007 -0.001112601 0.000124451 16 6 0.000273329 0.000684642 0.000403627 17 6 -0.000824738 0.000000161 -0.000129063 18 6 0.000414158 -0.000673811 -0.000099346 19 6 0.000132646 0.000935575 0.000381077 20 6 -0.000121062 -0.000741022 -0.000401855 21 1 -0.000360595 0.000685328 0.000240865 22 1 -0.000061544 -0.000019250 0.000002118 23 1 -0.000047333 -0.000000515 -0.000060769 24 1 0.000012172 -0.000038687 -0.000037704 25 1 0.000017221 -0.000076988 -0.000038432 26 8 0.000533201 0.000075813 0.000842050 27 1 -0.000308164 0.000051660 -0.000361878 28 1 -0.000259405 0.000125469 -0.000371764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112601 RMS 0.000365862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719018 RMS 0.000190865 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 8 9 10 11 12 13 14 DE= 8.55D-06 DEPred=-5.32D-05 R=-1.61D-01 Trust test=-1.61D-01 RLast= 5.09D-01 DXMaxT set to 6.11D-02 ITU= -1 -1 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00071 0.00111 0.00746 0.01076 0.01737 Eigenvalues --- 0.01785 0.02018 0.02069 0.02107 0.02116 Eigenvalues --- 0.02120 0.02128 0.02136 0.02139 0.02144 Eigenvalues --- 0.02148 0.02152 0.02153 0.02161 0.02169 Eigenvalues --- 0.02224 0.02315 0.04147 0.04721 0.06332 Eigenvalues --- 0.08296 0.14741 0.15822 0.15986 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16031 Eigenvalues --- 0.16091 0.17612 0.18853 0.21978 0.22000 Eigenvalues --- 0.22008 0.22113 0.22932 0.23538 0.23714 Eigenvalues --- 0.24780 0.25974 0.26991 0.28668 0.30982 Eigenvalues --- 0.33213 0.33661 0.34522 0.35081 0.35178 Eigenvalues --- 0.35190 0.35195 0.35199 0.35205 0.35228 Eigenvalues --- 0.35397 0.35523 0.37293 0.40606 0.41578 Eigenvalues --- 0.41922 0.42566 0.42723 0.45255 0.45649 Eigenvalues --- 0.45916 0.46132 0.46281 0.46664 0.47849 Eigenvalues --- 0.49260 0.54360 0.96619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.11460155D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 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 22 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41287 0.00000 0.00227 0.00000 0.37523 En-DIIS coefs: 0.20962 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04317259 RMS(Int)= 0.00049173 Iteration 2 RMS(Cart)= 0.00086835 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92853 0.00022 0.00136 0.00000 0.00136 2.92989 R2 2.86038 -0.00029 -0.00069 0.00000 -0.00069 2.85969 R3 2.70679 0.00011 -0.00090 0.00000 -0.00090 2.70589 R4 2.06042 -0.00009 0.00040 0.00000 0.00040 2.06082 R5 2.82289 -0.00052 -0.00036 0.00000 -0.00036 2.82253 R6 2.30038 0.00061 0.00056 0.00000 0.00056 2.30093 R7 2.64681 -0.00016 -0.00027 0.00000 -0.00027 2.64654 R8 2.64839 0.00007 0.00030 0.00000 0.00030 2.64869 R9 2.62618 0.00013 0.00022 0.00000 0.00022 2.62640 R10 2.04280 0.00004 -0.00014 0.00000 -0.00014 2.04266 R11 2.62992 0.00009 0.00002 0.00000 0.00002 2.62994 R12 2.04648 0.00004 0.00010 0.00000 0.00010 2.04658 R13 2.63427 0.00022 0.00029 0.00000 0.00029 2.63456 R14 2.04718 0.00006 0.00012 0.00000 0.00012 2.04730 R15 2.62001 0.00007 0.00001 0.00000 0.00001 2.62002 R16 2.04671 0.00006 0.00013 0.00000 0.00013 2.04683 R17 2.04466 0.00008 0.00009 0.00000 0.00009 2.04475 R18 2.63894 -0.00041 -0.00156 0.00000 -0.00156 2.63738 R19 2.63426 0.00049 0.00173 0.00000 0.00173 2.63599 R20 2.62788 0.00058 0.00162 0.00000 0.00162 2.62950 R21 2.04993 0.00006 0.00012 0.00000 0.00012 2.05005 R22 2.63130 -0.00036 -0.00144 0.00000 -0.00144 2.62987 R23 2.04743 0.00005 0.00007 0.00000 0.00007 2.04750 R24 2.62933 0.00050 0.00149 0.00000 0.00149 2.63082 R25 2.04719 0.00007 0.00011 0.00000 0.00011 2.04731 R26 2.63057 -0.00036 -0.00137 0.00000 -0.00137 2.62921 R27 2.04760 0.00004 -0.00004 0.00000 -0.00004 2.04756 R28 2.04530 0.00072 0.00181 0.00000 0.00181 2.04711 R29 1.82475 0.00000 -0.00019 0.00000 -0.00019 1.82456 A1 1.97478 -0.00042 -0.00099 0.00000 -0.00098 1.97380 A2 1.89315 -0.00035 0.00244 0.00000 0.00243 1.89558 A3 1.88592 0.00043 -0.00156 0.00000 -0.00155 1.88436 A4 1.98820 0.00057 0.00130 0.00000 0.00130 1.98950 A5 1.88340 -0.00011 -0.00013 0.00000 -0.00013 1.88328 A6 1.83029 -0.00008 -0.00132 0.00000 -0.00132 1.82897 A7 2.06845 0.00006 -0.00070 0.00000 -0.00069 2.06776 A8 2.09863 -0.00009 0.00137 0.00000 0.00138 2.10001 A9 2.11558 0.00003 -0.00044 0.00000 -0.00043 2.11515 A10 2.14488 -0.00027 -0.00022 0.00000 -0.00022 2.14466 A11 2.06113 0.00019 0.00013 0.00000 0.00013 2.06127 A12 2.07716 0.00007 0.00004 0.00000 0.00004 2.07720 A13 2.09978 0.00005 0.00003 0.00000 0.00003 2.09981 A14 2.10458 0.00007 -0.00032 0.00000 -0.00032 2.10426 A15 2.07871 -0.00012 0.00031 0.00000 0.00031 2.07902 A16 2.09704 -0.00005 -0.00002 0.00000 -0.00002 2.09702 A17 2.09042 -0.00004 -0.00023 0.00000 -0.00023 2.09019 A18 2.09572 0.00009 0.00025 0.00000 0.00025 2.09598 A19 2.09418 -0.00001 0.00003 0.00000 0.00003 2.09422 A20 2.09438 -0.00002 -0.00013 0.00000 -0.00013 2.09425 A21 2.09463 0.00003 0.00010 0.00000 0.00010 2.09472 A22 2.09354 -0.00003 -0.00010 0.00000 -0.00010 2.09343 A23 2.09568 0.00005 0.00019 0.00000 0.00019 2.09587 A24 2.09397 -0.00002 -0.00009 0.00000 -0.00009 2.09388 A25 2.10467 -0.00003 0.00002 0.00000 0.00002 2.10469 A26 2.07387 -0.00004 -0.00086 0.00000 -0.00086 2.07301 A27 2.10463 0.00007 0.00084 0.00000 0.00084 2.10548 A28 2.07548 0.00052 0.00277 0.00000 0.00278 2.07825 A29 2.13296 -0.00040 -0.00193 0.00000 -0.00193 2.13103 A30 2.07472 -0.00011 -0.00085 0.00000 -0.00085 2.07387 A31 2.10790 0.00000 0.00023 0.00000 0.00023 2.10813 A32 2.08750 0.00007 0.00047 0.00000 0.00047 2.08796 A33 2.08778 -0.00007 -0.00070 0.00000 -0.00070 2.08708 A34 2.09411 0.00003 0.00020 0.00000 0.00020 2.09431 A35 2.09184 -0.00002 -0.00049 0.00000 -0.00049 2.09135 A36 2.09720 -0.00001 0.00029 0.00000 0.00029 2.09749 A37 2.08730 0.00004 0.00006 0.00000 0.00006 2.08736 A38 2.09810 -0.00001 0.00020 0.00000 0.00020 2.09830 A39 2.09778 -0.00002 -0.00025 0.00000 -0.00025 2.09752 A40 2.09951 -0.00015 -0.00067 0.00000 -0.00067 2.09884 A41 2.09562 0.00003 -0.00000 0.00000 -0.00000 2.09562 A42 2.08806 0.00012 0.00067 0.00000 0.00068 2.08873 A43 2.10280 0.00020 0.00104 0.00000 0.00104 2.10384 A44 2.09962 0.00028 0.00286 0.00000 0.00286 2.10248 A45 2.08075 -0.00048 -0.00388 0.00000 -0.00388 2.07687 A46 1.91430 0.00007 -0.00095 0.00000 -0.00095 1.91335 D1 2.80753 -0.00016 0.04366 0.00000 0.04366 2.85119 D2 -0.36842 0.00006 0.05346 0.00000 0.05346 -0.31495 D3 -1.25181 -0.00001 0.04658 0.00000 0.04658 -1.20523 D4 1.85543 0.00021 0.05638 0.00000 0.05638 1.91180 D5 0.72333 -0.00006 0.04547 0.00000 0.04547 0.76880 D6 -2.45262 0.00016 0.05527 0.00000 0.05527 -2.39735 D7 -1.62528 -0.00015 -0.03394 0.00000 -0.03394 -1.65921 D8 1.50815 -0.00018 -0.03397 0.00000 -0.03397 1.47419 D9 2.48489 0.00022 -0.03752 0.00000 -0.03753 2.44737 D10 -0.66486 0.00019 -0.03755 0.00000 -0.03755 -0.70241 D11 0.46037 0.00006 -0.03656 0.00000 -0.03656 0.42381 D12 -2.68938 0.00003 -0.03659 0.00000 -0.03659 -2.72598 D13 -0.91105 -0.00003 -0.07533 0.00000 -0.07533 -0.98638 D14 1.30509 -0.00045 -0.07368 0.00000 -0.07369 1.23140 D15 -2.92275 -0.00033 -0.07399 0.00000 -0.07399 -2.99674 D16 0.01936 0.00013 -0.03489 0.00000 -0.03489 -0.01553 D17 -3.11642 0.00013 -0.02892 0.00000 -0.02892 3.13785 D18 -3.08753 -0.00008 -0.04481 0.00000 -0.04482 -3.13235 D19 0.05987 -0.00008 -0.03884 0.00000 -0.03884 0.02103 D20 -3.13539 0.00001 0.00836 0.00000 0.00836 -3.12704 D21 0.02279 0.00001 0.00703 0.00000 0.00703 0.02982 D22 0.00033 0.00001 0.00233 0.00000 0.00233 0.00267 D23 -3.12466 0.00001 0.00101 0.00000 0.00100 -3.12366 D24 3.13311 -0.00002 -0.00579 0.00000 -0.00579 3.12732 D25 -0.00539 -0.00001 -0.00629 0.00000 -0.00629 -0.01168 D26 -0.00290 -0.00002 -0.00006 0.00000 -0.00006 -0.00296 D27 -3.14140 -0.00001 -0.00055 0.00000 -0.00055 3.14123 D28 0.00218 0.00001 -0.00256 0.00000 -0.00256 -0.00039 D29 -3.13789 -0.00000 -0.00227 0.00000 -0.00227 -3.14016 D30 3.12742 0.00001 -0.00126 0.00000 -0.00126 3.12616 D31 -0.01265 -0.00000 -0.00096 0.00000 -0.00096 -0.01361 D32 -0.00215 -0.00002 0.00050 0.00000 0.00050 -0.00166 D33 3.13951 -0.00001 0.00066 0.00000 0.00066 3.14016 D34 3.13791 -0.00001 0.00020 0.00000 0.00020 3.13811 D35 -0.00361 -0.00000 0.00036 0.00000 0.00036 -0.00326 D36 -0.00040 0.00001 0.00177 0.00000 0.00177 0.00137 D37 3.13998 0.00002 0.00192 0.00000 0.00192 -3.14129 D38 3.14112 0.00000 0.00161 0.00000 0.00161 -3.14045 D39 -0.00167 0.00001 0.00176 0.00000 0.00176 0.00008 D40 0.00295 0.00001 -0.00199 0.00000 -0.00199 0.00096 D41 3.14139 -0.00000 -0.00149 0.00000 -0.00149 3.13990 D42 -3.13744 -0.00000 -0.00213 0.00000 -0.00213 -3.13957 D43 0.00100 -0.00001 -0.00163 0.00000 -0.00163 -0.00063 D44 3.12696 -0.00005 0.00178 0.00000 0.00178 3.12874 D45 -0.01960 -0.00003 0.00264 0.00000 0.00264 -0.01696 D46 -0.00674 -0.00001 0.00181 0.00000 0.00181 -0.00493 D47 3.12988 0.00001 0.00267 0.00000 0.00267 3.13255 D48 -3.13075 0.00001 -0.00236 0.00000 -0.00236 -3.13311 D49 0.01786 0.00000 -0.00630 0.00000 -0.00630 0.01156 D50 0.00268 -0.00002 -0.00237 0.00000 -0.00237 0.00031 D51 -3.13189 -0.00003 -0.00632 0.00000 -0.00631 -3.13820 D52 0.00536 0.00003 0.00017 0.00000 0.00017 0.00552 D53 3.13817 -0.00000 -0.00006 0.00000 -0.00006 3.13810 D54 -3.13127 0.00001 -0.00070 0.00000 -0.00070 -3.13197 D55 0.00154 -0.00002 -0.00093 0.00000 -0.00093 0.00061 D56 0.00017 -0.00002 -0.00159 0.00000 -0.00159 -0.00142 D57 3.13646 -0.00003 -0.00099 0.00000 -0.00099 3.13548 D58 -3.13261 0.00001 -0.00136 0.00000 -0.00136 -3.13397 D59 0.00368 0.00000 -0.00075 0.00000 -0.00075 0.00293 D60 -0.00420 -0.00001 0.00103 0.00000 0.00104 -0.00316 D61 3.13719 0.00002 0.00210 0.00000 0.00210 3.13929 D62 -3.14049 0.00001 0.00043 0.00000 0.00043 -3.14007 D63 0.00090 0.00003 0.00149 0.00000 0.00149 0.00239 D64 0.00276 0.00003 0.00097 0.00000 0.00097 0.00373 D65 3.13741 0.00004 0.00487 0.00000 0.00488 -3.14090 D66 -3.13863 0.00000 -0.00009 0.00000 -0.00009 -3.13872 D67 -0.00398 0.00002 0.00381 0.00000 0.00381 -0.00017 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.160604 0.001800 NO RMS Displacement 0.043262 0.001200 NO Predicted change in Energy=-5.056239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038991 0.205409 -0.003845 2 6 0 -0.000297 -0.103945 1.514919 3 6 0 1.320564 -0.085487 2.211973 4 6 0 2.525772 0.180964 1.550278 5 6 0 3.727286 0.167475 2.248716 6 6 0 3.740118 -0.110896 3.612236 7 6 0 2.545600 -0.375072 4.280809 8 6 0 1.345961 -0.361749 3.585867 9 1 0 0.412514 -0.566735 4.093274 10 1 0 2.553775 -0.591629 5.342046 11 1 0 4.678320 -0.122042 4.153880 12 1 0 4.653904 0.376100 1.728382 13 1 0 2.533561 0.413348 0.494655 14 8 0 -1.030885 -0.329985 2.122660 15 6 0 -1.329844 -0.226787 -0.664848 16 6 0 -1.387493 -1.473277 -1.289952 17 6 0 -2.560675 -1.912804 -1.895475 18 6 0 -3.692852 -1.103575 -1.888083 19 6 0 -3.642749 0.143349 -1.270985 20 6 0 -2.469626 0.577356 -0.661739 21 1 0 -2.453572 1.550952 -0.187021 22 1 0 -4.519072 0.780534 -1.262550 23 1 0 -4.606557 -1.439718 -2.363352 24 1 0 -2.587079 -2.881977 -2.379162 25 1 0 -0.506293 -2.105773 -1.307506 26 8 0 0.279365 1.588070 -0.196778 27 1 0 -0.333268 2.135722 0.310152 28 1 0 0.778958 -0.337529 -0.478669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550433 0.000000 3 C 2.615886 1.493619 0.000000 4 C 2.998984 2.542331 1.400486 0.000000 5 C 4.388657 3.808806 2.420258 1.389832 0.000000 6 C 5.240015 4.288297 2.795644 2.410703 1.391705 7 C 5.037393 3.768984 2.421704 2.786640 2.412496 8 C 3.889189 2.483485 1.401624 2.414562 2.781862 9 H 4.193620 2.651886 2.143699 3.389946 3.863828 10 H 5.994685 4.626880 3.402109 3.869778 3.394415 11 H 6.296580 5.371582 3.879028 3.391757 2.148938 12 H 5.005297 4.683758 3.399717 2.144468 1.083002 13 H 2.628643 2.780102 2.160874 1.080927 2.135922 14 O 2.406766 1.217601 2.365812 3.638474 4.785765 15 C 1.513282 2.556203 3.914171 4.465291 5.849690 16 C 2.508090 3.415653 4.639290 5.110485 6.432356 17 C 3.797892 4.632310 5.939212 6.490687 7.812831 18 C 4.314452 5.120024 6.556013 7.221056 8.589943 19 C 3.820545 4.592371 6.067770 6.783184 8.167392 20 C 2.545419 3.361488 4.802408 5.477604 6.858606 21 H 2.770242 3.413773 4.762059 5.448756 6.786003 22 H 4.688948 5.377357 6.850084 7.609291 8.983722 23 H 5.397812 6.167893 7.609094 8.295374 9.659564 24 H 4.654765 5.438086 6.645943 7.138862 8.401644 25 H 2.694339 3.497060 4.450359 4.752842 5.978090 26 O 1.431896 2.423021 3.112389 3.174665 4.459449 27 H 1.977701 2.564847 3.359442 3.678736 4.911224 28 H 1.090541 2.153183 2.756160 2.727054 4.047999 6 7 8 9 10 6 C 0.000000 7 C 1.394149 0.000000 8 C 2.407407 1.386454 0.000000 9 H 3.392953 2.149874 1.082037 0.000000 10 H 2.151919 1.083138 2.143787 2.478921 0.000000 11 H 1.083386 2.151425 3.388910 4.289350 2.479101 12 H 2.149669 3.394714 3.864862 4.946821 4.290176 13 H 3.383773 3.867390 3.400994 4.290624 4.950513 14 O 5.002930 4.177425 2.791304 2.454133 4.825214 15 C 6.634109 6.284948 5.024612 5.078494 7.162289 16 C 7.223567 6.907144 5.699199 5.748127 7.764940 17 C 8.560476 8.159972 6.907437 6.820328 8.960179 18 C 9.299891 8.803648 7.476902 7.274535 9.568553 19 C 8.855349 8.329876 6.980785 6.762000 9.092265 20 C 7.569774 7.105518 5.786431 5.676779 7.914955 21 H 7.453717 6.975872 5.685909 5.569558 7.761106 22 H 9.631843 9.053940 7.694840 7.404088 9.773878 23 H 10.350865 9.819964 8.484556 8.224426 10.552856 24 H 9.143805 8.774063 7.576406 7.500022 9.554639 25 H 6.798191 6.598381 5.515212 5.690454 7.474837 26 O 5.419583 5.388740 4.387234 4.802651 6.372016 27 H 5.704693 5.509817 4.448312 4.708660 6.410415 28 H 5.055229 5.076915 4.103966 4.592328 6.090588 11 12 13 14 15 11 H 0.000000 12 H 2.476243 0.000000 13 H 4.275109 2.453430 0.000000 14 O 6.063341 5.742023 3.988510 0.000000 15 C 7.702541 6.472732 4.084131 2.805393 0.000000 16 C 8.261672 7.002072 4.703067 3.616657 1.395641 17 C 9.602321 8.391756 6.088920 4.581592 2.423229 18 C 10.370402 9.216105 6.837157 4.875507 2.801583 19 C 9.936788 8.825237 6.429400 4.308445 2.419489 20 C 8.647108 7.516506 5.137707 3.262839 1.394905 21 H 8.515058 7.454211 5.160458 3.300998 2.156720 22 H 10.711880 9.656745 7.277516 4.986015 3.397516 23 H 11.420136 10.285699 7.910964 5.843051 3.884966 24 H 10.153024 8.939733 6.733421 5.403777 3.401403 25 H 7.787306 6.481044 4.339870 3.898032 2.149845 26 O 6.418995 4.930689 2.634284 3.282602 2.470294 27 H 6.707291 5.475356 3.349525 3.138720 2.743217 28 H 6.059040 4.516143 2.142384 3.168991 2.119900 16 17 18 19 20 16 C 0.000000 17 C 1.391473 0.000000 18 C 2.410212 1.391666 0.000000 19 C 2.774890 2.405959 1.392171 0.000000 20 C 2.402240 2.780520 2.413655 1.391315 0.000000 21 H 3.391008 3.863663 3.387615 2.137864 1.083283 22 H 3.858394 3.389688 2.150301 1.083521 2.145340 23 H 3.393477 2.151361 1.083388 2.151347 3.395666 24 H 2.147050 1.083488 2.150955 3.390441 3.863978 25 H 1.084838 2.145561 3.390521 3.859694 3.386868 26 O 3.653120 4.817418 5.087630 4.315567 2.965584 27 H 4.086147 5.120224 5.158690 4.173992 2.817287 28 H 2.577133 3.954994 4.750827 4.517798 3.379916 21 22 23 24 25 21 H 0.000000 22 H 2.452875 0.000000 23 H 4.279703 2.479705 0.000000 24 H 4.947137 4.288753 2.481663 0.000000 25 H 4.291739 4.943196 4.286095 2.465890 0.000000 26 O 2.733207 4.981264 6.142783 5.741135 3.936426 27 H 2.254957 4.672353 6.180000 6.122857 4.542800 28 H 3.755086 5.471166 5.811250 4.627775 2.337847 26 27 28 26 O 0.000000 27 H 0.965515 0.000000 28 H 2.009225 2.824226 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 0.482303 -0.749877 0.154808 2 6 0 -0.478436 0.465276 0.219824 3 6 0 -1.939570 0.229379 0.018981 4 6 0 -2.476231 -1.037379 -0.243091 5 6 0 -3.843410 -1.193222 -0.438458 6 6 0 -4.688960 -0.089695 -0.374303 7 6 0 -4.165072 1.175287 -0.111593 8 6 0 -2.801530 1.332719 0.083910 9 1 0 -2.382793 2.309569 0.286954 10 1 0 -4.821777 2.035154 -0.061040 11 1 0 -5.754123 -0.213919 -0.528315 12 1 0 -4.249026 -2.177121 -0.639231 13 1 0 -1.836675 -1.907915 -0.282287 14 8 0 -0.046054 1.578831 0.455611 15 6 0 1.930895 -0.352039 -0.027751 16 6 0 2.469277 -0.323294 -1.315047 17 6 0 3.792590 0.051935 -1.525395 18 6 0 4.597872 0.397955 -0.444413 19 6 0 4.070326 0.367382 0.843570 20 6 0 2.745161 -0.003029 1.049710 21 1 0 2.355559 -0.019155 2.060379 22 1 0 4.691048 0.633230 1.690946 23 1 0 5.630316 0.685207 -0.603396 24 1 0 4.195481 0.065637 -2.531098 25 1 0 1.850147 -0.600359 -2.161679 26 8 0 0.246218 -1.580639 1.296921 27 1 0 0.356626 -1.061854 2.103699 28 1 0 0.192607 -1.362394 -0.699697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5807875 0.2526228 0.2460587 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 988.6904823755 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= 503 1.00D-06 EigRej= 5.53D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998977 0.045195 0.001529 0.000194 Ang= 5.18 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= 14838528. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2221. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1578 719. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2221. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1961 845. Error on total polarization charges = 0.01845 SCF Done: E(RB3LYP) = -691.367953763 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.000119843 -0.000477478 -0.000330731 2 6 0.000140094 0.000360735 0.000200630 3 6 -0.000228518 -0.000150319 0.000013724 4 6 -0.000309666 0.000045473 0.000050925 5 6 0.000121735 0.000024178 -0.000064191 6 6 0.000061007 -0.000006202 -0.000010284 7 6 -0.000032464 -0.000016424 0.000049652 8 6 0.000022635 0.000057279 -0.000115754 9 1 0.000002582 -0.000023800 0.000046620 10 1 -0.000007790 -0.000014583 0.000016456 11 1 0.000020868 0.000012735 0.000010481 12 1 -0.000003137 0.000016963 -0.000023881 13 1 0.000147640 -0.000008943 -0.000022076 14 8 -0.000135348 -0.000013481 0.000024841 15 6 0.000413133 -0.000433271 0.000038152 16 6 0.000119732 0.000222523 0.000143895 17 6 -0.000299736 -0.000025193 -0.000024322 18 6 0.000153067 -0.000242055 -0.000066924 19 6 0.000049749 0.000370544 0.000128090 20 6 0.000007914 -0.000351536 -0.000130296 21 1 -0.000090187 0.000226456 0.000039125 22 1 -0.000033415 -0.000010353 0.000008658 23 1 -0.000025486 0.000003584 -0.000017898 24 1 0.000005709 -0.000009063 -0.000020748 25 1 0.000001869 0.000044585 -0.000017794 26 8 0.000300242 0.000230530 0.000357970 27 1 -0.000072974 0.000073161 -0.000084616 28 1 -0.000209416 0.000093957 -0.000199703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477478 RMS 0.000160902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400134 RMS 0.000100587 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 7 8 9 10 11 12 13 14 15 DE= -4.01D-05 DEPred=-5.06D-05 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.0274D-01 6.4111D-01 Trust test= 7.93D-01 RLast= 2.14D-01 DXMaxT set to 1.03D-01 ITU= 1 -1 -1 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00077 0.00134 0.00797 0.01078 0.01722 Eigenvalues --- 0.01762 0.02025 0.02074 0.02108 0.02116 Eigenvalues --- 0.02121 0.02128 0.02136 0.02140 0.02144 Eigenvalues --- 0.02148 0.02152 0.02153 0.02163 0.02168 Eigenvalues --- 0.02195 0.02302 0.04154 0.04747 0.06330 Eigenvalues --- 0.08301 0.14883 0.15846 0.15988 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16052 Eigenvalues --- 0.16114 0.17737 0.18821 0.21964 0.22002 Eigenvalues --- 0.22012 0.22109 0.22687 0.23563 0.23717 Eigenvalues --- 0.24847 0.26347 0.26834 0.29305 0.30910 Eigenvalues --- 0.31801 0.33612 0.34605 0.35087 0.35178 Eigenvalues --- 0.35190 0.35195 0.35199 0.35205 0.35227 Eigenvalues --- 0.35386 0.35503 0.37281 0.40283 0.41578 Eigenvalues --- 0.41950 0.42367 0.42689 0.45255 0.45653 Eigenvalues --- 0.45951 0.46141 0.46283 0.46663 0.47919 Eigenvalues --- 0.49239 0.54355 0.96708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.16404797D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.22425 0.15868 0.49765 -0.65318 0.32572 RFO-DIIS coefs: 0.40845 0.68919 -0.96349 0.85289 -0.09167 Iteration 1 RMS(Cart)= 0.05114822 RMS(Int)= 0.00083823 Iteration 2 RMS(Cart)= 0.00123036 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92989 0.00009 0.00060 -0.00013 0.00047 2.93037 R2 2.85969 -0.00023 -0.00195 0.00000 -0.00195 2.85774 R3 2.70589 0.00031 0.00364 0.00013 0.00377 2.70966 R4 2.06082 -0.00012 -0.00074 -0.00024 -0.00098 2.05984 R5 2.82253 -0.00020 0.00014 -0.00041 -0.00027 2.82226 R6 2.30093 0.00013 -0.00010 -0.00002 -0.00012 2.30082 R7 2.64654 -0.00001 0.00001 -0.00022 -0.00021 2.64632 R8 2.64869 -0.00003 -0.00015 -0.00002 -0.00017 2.64851 R9 2.62640 0.00005 0.00034 -0.00007 0.00027 2.62668 R10 2.04266 0.00002 0.00001 -0.00000 0.00001 2.04267 R11 2.62994 0.00002 0.00008 -0.00002 0.00006 2.63000 R12 2.04658 0.00001 0.00008 -0.00007 0.00001 2.04659 R13 2.63456 0.00010 0.00012 -0.00006 0.00007 2.63463 R14 2.04730 0.00002 0.00011 -0.00006 0.00005 2.04736 R15 2.62002 0.00008 0.00025 -0.00016 0.00009 2.62011 R16 2.04683 0.00002 0.00011 -0.00003 0.00008 2.04691 R17 2.04475 0.00002 0.00010 -0.00002 0.00008 2.04484 R18 2.63738 -0.00019 -0.00070 -0.00005 -0.00075 2.63663 R19 2.63599 0.00007 0.00137 0.00024 0.00160 2.63759 R20 2.62950 0.00022 0.00105 0.00002 0.00107 2.63058 R21 2.05005 -0.00003 -0.00013 0.00006 -0.00007 2.04998 R22 2.62987 -0.00011 -0.00064 -0.00018 -0.00082 2.62904 R23 2.04750 0.00002 0.00006 -0.00004 0.00002 2.04752 R24 2.63082 0.00019 0.00106 0.00001 0.00108 2.63190 R25 2.04731 0.00003 0.00014 -0.00005 0.00009 2.04740 R26 2.62921 -0.00013 -0.00091 -0.00019 -0.00110 2.62810 R27 2.04756 0.00002 0.00005 -0.00006 -0.00001 2.04755 R28 2.04711 0.00022 0.00042 0.00029 0.00072 2.04782 R29 1.82456 0.00005 0.00052 -0.00012 0.00039 1.82495 A1 1.97380 -0.00005 0.00389 -0.00047 0.00343 1.97723 A2 1.89558 -0.00038 -0.00433 -0.00093 -0.00527 1.89031 A3 1.88436 0.00026 0.00295 0.00099 0.00396 1.88832 A4 1.98950 0.00040 -0.00195 0.00044 -0.00151 1.98799 A5 1.88328 -0.00020 -0.00001 0.00028 0.00030 1.88358 A6 1.82897 -0.00003 -0.00056 -0.00022 -0.00079 1.82819 A7 2.06776 -0.00025 -0.00053 0.00082 0.00030 2.06806 A8 2.10001 0.00007 0.00135 -0.00049 0.00086 2.10087 A9 2.11515 0.00018 -0.00085 -0.00032 -0.00117 2.11398 A10 2.14466 -0.00025 0.00029 0.00011 0.00040 2.14506 A11 2.06127 0.00029 0.00046 -0.00023 0.00023 2.06150 A12 2.07720 -0.00004 -0.00075 0.00012 -0.00063 2.07657 A13 2.09981 0.00009 0.00059 -0.00010 0.00049 2.10029 A14 2.10426 0.00010 0.00134 0.00008 0.00142 2.10568 A15 2.07902 -0.00019 -0.00191 0.00003 -0.00188 2.07714 A16 2.09702 -0.00004 -0.00006 0.00002 -0.00004 2.09697 A17 2.09019 -0.00001 -0.00012 -0.00007 -0.00019 2.09000 A18 2.09598 0.00005 0.00018 0.00005 0.00024 2.09621 A19 2.09422 -0.00003 -0.00038 0.00005 -0.00033 2.09389 A20 2.09425 0.00001 0.00027 -0.00000 0.00026 2.09451 A21 2.09472 0.00003 0.00011 -0.00004 0.00007 2.09479 A22 2.09343 0.00002 0.00013 -0.00008 0.00005 2.09348 A23 2.09587 -0.00001 0.00001 0.00013 0.00014 2.09601 A24 2.09388 -0.00002 -0.00015 -0.00004 -0.00019 2.09369 A25 2.10469 -0.00000 0.00046 0.00000 0.00046 2.10516 A26 2.07301 0.00005 0.00042 0.00003 0.00045 2.07346 A27 2.10548 -0.00005 -0.00088 -0.00003 -0.00091 2.10456 A28 2.07825 0.00017 0.00318 0.00019 0.00339 2.08164 A29 2.13103 -0.00013 -0.00290 -0.00017 -0.00306 2.12797 A30 2.07387 -0.00004 -0.00029 -0.00002 -0.00031 2.07357 A31 2.10813 0.00001 -0.00003 -0.00005 -0.00008 2.10805 A32 2.08796 -0.00003 -0.00018 0.00019 0.00001 2.08798 A33 2.08708 0.00002 0.00020 -0.00014 0.00007 2.08715 A34 2.09431 -0.00001 -0.00003 0.00002 -0.00001 2.09430 A35 2.09135 0.00000 -0.00019 0.00003 -0.00017 2.09118 A36 2.09749 0.00000 0.00022 -0.00005 0.00018 2.09767 A37 2.08736 -0.00000 0.00038 0.00010 0.00049 2.08784 A38 2.09830 0.00001 0.00007 -0.00008 -0.00000 2.09829 A39 2.09752 -0.00001 -0.00045 -0.00003 -0.00048 2.09704 A40 2.09884 -0.00008 -0.00062 -0.00006 -0.00068 2.09816 A41 2.09562 0.00002 0.00004 -0.00002 0.00002 2.09564 A42 2.08873 0.00006 0.00057 0.00008 0.00065 2.08939 A43 2.10384 0.00011 0.00058 0.00002 0.00059 2.10443 A44 2.10248 0.00006 -0.00046 0.00042 -0.00004 2.10244 A45 2.07687 -0.00017 -0.00012 -0.00043 -0.00055 2.07632 A46 1.91335 0.00010 -0.00246 -0.00013 -0.00259 1.91076 D1 2.85119 -0.00011 0.00433 0.00031 0.00462 2.85581 D2 -0.31495 -0.00007 0.00356 0.00085 0.00440 -0.31055 D3 -1.20523 0.00008 0.00120 -0.00020 0.00100 -1.20423 D4 1.91180 0.00011 0.00043 0.00035 0.00078 1.91259 D5 0.76880 -0.00001 -0.00014 -0.00042 -0.00055 0.76825 D6 -2.39735 0.00002 -0.00090 0.00012 -0.00077 -2.39812 D7 -1.65921 -0.00013 -0.07819 -0.00027 -0.07846 -1.73767 D8 1.47419 -0.00014 -0.07281 -0.00108 -0.07389 1.40030 D9 2.44737 0.00011 -0.07387 0.00103 -0.07285 2.37452 D10 -0.70241 0.00010 -0.06849 0.00022 -0.06828 -0.77069 D11 0.42381 0.00004 -0.07206 0.00087 -0.07120 0.35261 D12 -2.72598 0.00003 -0.06669 0.00006 -0.06663 -2.79261 D13 -0.98638 -0.00000 -0.07564 0.00036 -0.07527 -1.06166 D14 1.23140 -0.00007 -0.07541 -0.00068 -0.07611 1.15529 D15 -2.99674 -0.00012 -0.07681 -0.00024 -0.07705 -3.07379 D16 -0.01553 0.00008 -0.00572 0.00089 -0.00483 -0.02036 D17 3.13785 0.00006 -0.00613 0.00078 -0.00535 3.13249 D18 -3.13235 0.00005 -0.00499 0.00035 -0.00464 -3.13699 D19 0.02103 0.00003 -0.00539 0.00023 -0.00516 0.01587 D20 -3.12704 -0.00002 0.00018 -0.00035 -0.00017 -3.12720 D21 0.02982 -0.00002 -0.00168 -0.00034 -0.00201 0.02781 D22 0.00267 0.00000 0.00060 -0.00023 0.00037 0.00303 D23 -3.12366 -0.00000 -0.00126 -0.00023 -0.00148 -3.12514 D24 3.12732 0.00000 0.00027 0.00038 0.00065 3.12797 D25 -0.01168 0.00002 0.00056 0.00018 0.00074 -0.01094 D26 -0.00296 -0.00001 -0.00012 0.00027 0.00014 -0.00282 D27 3.14123 0.00001 0.00017 0.00007 0.00023 3.14147 D28 -0.00039 0.00001 -0.00077 0.00012 -0.00065 -0.00104 D29 -3.14016 0.00001 -0.00062 -0.00002 -0.00065 -3.14081 D30 3.12616 0.00001 0.00108 0.00011 0.00119 3.12736 D31 -0.01361 0.00001 0.00123 -0.00003 0.00120 -0.01242 D32 -0.00166 -0.00000 0.00045 -0.00003 0.00043 -0.00123 D33 3.14016 -0.00000 0.00071 -0.00008 0.00063 3.14080 D34 3.13811 -0.00000 0.00031 0.00011 0.00042 3.13853 D35 -0.00326 -0.00000 0.00057 0.00007 0.00063 -0.00263 D36 0.00137 -0.00001 0.00002 0.00006 0.00008 0.00145 D37 -3.14129 -0.00001 -0.00028 0.00018 -0.00010 -3.14139 D38 -3.14045 -0.00001 -0.00024 0.00011 -0.00013 -3.14057 D39 0.00008 -0.00001 -0.00054 0.00023 -0.00031 -0.00023 D40 0.00096 0.00001 -0.00018 -0.00018 -0.00036 0.00059 D41 3.13990 -0.00000 -0.00048 0.00002 -0.00046 3.13945 D42 -3.13957 0.00001 0.00011 -0.00030 -0.00018 -3.13976 D43 -0.00063 -0.00000 -0.00018 -0.00010 -0.00027 -0.00090 D44 3.12874 -0.00002 0.00519 -0.00015 0.00503 3.13377 D45 -0.01696 -0.00003 0.00500 -0.00007 0.00492 -0.01204 D46 -0.00493 -0.00002 -0.00002 0.00064 0.00062 -0.00432 D47 3.13255 -0.00002 -0.00021 0.00071 0.00050 3.13306 D48 -3.13311 0.00001 -0.00668 -0.00007 -0.00677 -3.13988 D49 0.01156 0.00002 -0.00959 -0.00017 -0.00977 0.00179 D50 0.00031 0.00000 -0.00132 -0.00087 -0.00220 -0.00189 D51 -3.13820 0.00001 -0.00423 -0.00097 -0.00520 3.13978 D52 0.00552 0.00002 0.00076 0.00008 0.00084 0.00636 D53 3.13810 -0.00000 0.00069 -0.00014 0.00055 3.13866 D54 -3.13197 0.00002 0.00095 0.00000 0.00095 -3.13102 D55 0.00061 -0.00000 0.00089 -0.00022 0.00067 0.00128 D56 -0.00142 -0.00001 -0.00016 -0.00056 -0.00072 -0.00215 D57 3.13548 -0.00001 0.00008 -0.00034 -0.00026 3.13522 D58 -3.13397 0.00002 -0.00009 -0.00034 -0.00043 -3.13441 D59 0.00293 0.00001 0.00015 -0.00012 0.00003 0.00296 D60 -0.00316 -0.00001 -0.00117 0.00032 -0.00085 -0.00401 D61 3.13929 0.00001 0.00086 0.00021 0.00107 3.14036 D62 -3.14007 -0.00000 -0.00142 0.00010 -0.00131 -3.14138 D63 0.00239 0.00001 0.00062 -0.00001 0.00061 0.00300 D64 0.00373 0.00001 0.00193 0.00040 0.00233 0.00606 D65 -3.14090 -0.00000 0.00480 0.00050 0.00529 -3.13561 D66 -3.13872 -0.00001 -0.00010 0.00052 0.00042 -3.13830 D67 -0.00017 -0.00002 0.00276 0.00062 0.00338 0.00321 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.204680 0.001800 NO RMS Displacement 0.051236 0.001200 NO Predicted change in Energy=-8.124110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031563 0.179618 -0.006154 2 6 0 0.001397 -0.098388 1.519048 3 6 0 1.320978 -0.079948 2.218217 4 6 0 2.531020 0.153704 1.553201 5 6 0 3.731128 0.142052 2.254372 6 6 0 3.737712 -0.101150 3.624678 7 6 0 2.538299 -0.332271 4.296794 8 6 0 1.340421 -0.321228 3.598688 9 1 0 0.403739 -0.501304 4.109664 10 1 0 2.541119 -0.521573 5.363299 11 1 0 4.674523 -0.110439 4.168814 12 1 0 4.661306 0.324662 1.730610 13 1 0 2.545962 0.357699 0.491797 14 8 0 -1.031965 -0.300251 2.130454 15 6 0 -1.325894 -0.244363 -0.663304 16 6 0 -1.377835 -1.459678 -1.346692 17 6 0 -2.555351 -1.885079 -1.955189 18 6 0 -3.696538 -1.091805 -1.892504 19 6 0 -3.652722 0.125220 -1.216741 20 6 0 -2.476504 0.543470 -0.603784 21 1 0 -2.466710 1.491375 -0.078709 22 1 0 -4.536911 0.749299 -1.164396 23 1 0 -4.613353 -1.416536 -2.369821 24 1 0 -2.577350 -2.830417 -2.484170 25 1 0 -0.489239 -2.078886 -1.408112 26 8 0 0.304817 1.556951 -0.220283 27 1 0 -0.343950 2.119367 0.221772 28 1 0 0.779909 -0.379804 -0.471668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550683 0.000000 3 C 2.616213 1.493476 0.000000 4 C 2.999848 2.542383 1.400373 0.000000 5 C 4.389673 3.809121 2.420623 1.389977 0.000000 6 C 5.241107 4.288792 2.796281 2.410825 1.391737 7 C 5.038014 3.769144 2.421987 2.786311 2.412325 8 C 3.889482 2.483454 1.401532 2.413940 2.781599 9 H 4.194413 2.652454 2.143931 3.389671 3.863617 10 H 5.995113 4.626828 3.402251 3.869490 3.394399 11 H 6.297757 5.372105 3.879694 3.392022 2.149148 12 H 5.006037 4.683854 3.399892 2.144486 1.083007 13 H 2.631216 2.781739 2.161631 1.080932 2.134899 14 O 2.407525 1.217540 2.364863 3.637879 4.785190 15 C 1.512249 2.558451 3.916137 4.466222 5.851121 16 C 2.509339 3.459459 4.679297 5.127526 6.452495 17 C 3.798844 4.668999 5.975093 6.506658 7.832590 18 C 4.313569 5.128381 6.564857 7.225417 8.595882 19 C 3.818544 4.570244 6.048035 6.775844 8.159053 20 C 2.543086 3.325416 4.772128 5.466242 6.845793 21 H 2.766932 3.342413 4.700160 5.424924 6.758486 22 H 4.686600 5.340008 6.815026 7.595770 8.967563 23 H 5.396983 6.177113 7.619241 8.300471 9.666577 24 H 4.656384 5.489961 6.698842 7.162457 8.431266 25 H 2.697368 3.568104 4.519171 4.782865 6.013139 26 O 1.433893 2.420224 3.107781 3.173377 4.457068 27 H 1.977918 2.592417 3.405108 3.728536 4.964624 28 H 1.090020 2.155975 2.760100 2.729673 4.051335 6 7 8 9 10 6 C 0.000000 7 C 1.394184 0.000000 8 C 2.407512 1.386501 0.000000 9 H 3.392744 2.149404 1.082080 0.000000 10 H 2.152067 1.083178 2.143750 2.477984 0.000000 11 H 1.083414 2.151521 3.389058 4.289041 2.479363 12 H 2.149845 3.394705 3.864604 4.946615 4.290424 13 H 3.383158 3.867056 3.401035 4.291383 4.950220 14 O 5.002216 4.176223 2.790048 2.453353 4.823608 15 C 6.636822 6.288266 5.027894 5.083195 7.165931 16 C 7.261469 6.961040 5.756888 5.819304 7.827018 17 C 8.597672 8.212416 6.961912 6.888649 9.021830 18 C 9.310680 8.818021 7.491190 7.292941 9.585416 19 C 8.837935 8.302837 6.951198 6.724433 9.059742 20 C 7.543998 7.066176 5.742594 5.621739 7.868731 21 H 7.399058 6.893535 5.594910 5.454605 7.664578 22 H 9.598327 9.002943 7.640421 7.334149 9.712076 23 H 10.363616 9.836946 8.501189 8.245761 10.573011 24 H 9.200377 8.853930 7.658076 7.601994 9.649469 25 H 6.863492 6.690486 5.612937 5.807928 7.580257 26 O 5.414591 5.381597 4.380019 4.795273 6.363780 27 H 5.759378 5.560907 4.494126 4.747911 6.460146 28 H 5.060266 5.082561 4.109185 4.598355 6.096622 11 12 13 14 15 11 H 0.000000 12 H 2.476757 0.000000 13 H 4.274387 2.451618 0.000000 14 O 6.062586 5.741405 3.989945 0.000000 15 C 7.705343 6.473112 4.085095 2.809733 0.000000 16 C 8.298933 7.008914 4.698838 3.681635 1.395245 17 C 9.639701 8.399298 6.086147 4.639490 2.423320 18 C 10.381586 9.218833 6.837745 4.889857 2.801615 19 C 9.919816 8.823249 6.434037 4.272366 2.420127 20 C 8.622209 7.513029 5.143925 3.205405 1.395753 21 H 8.461943 7.446037 5.170839 3.185721 2.157776 22 H 10.678614 9.652387 7.284463 4.923641 3.398395 23 H 11.433472 10.289053 7.911545 5.858746 3.885045 24 H 10.210296 8.950812 6.728208 5.484953 3.401378 25 H 7.851199 6.492822 4.331171 3.997443 2.149467 26 O 6.413945 4.929860 2.639695 3.280572 2.469862 27 H 6.762858 5.527219 3.395287 3.157687 2.708282 28 H 6.064211 4.517914 2.142689 3.171791 2.118838 16 17 18 19 20 16 C 0.000000 17 C 1.392041 0.000000 18 C 2.410316 1.391230 0.000000 19 C 2.775590 2.406414 1.392740 0.000000 20 C 2.402412 2.780352 2.413173 1.390733 0.000000 21 H 3.391480 3.863867 3.387498 2.137316 1.083662 22 H 3.859089 3.389967 2.150821 1.083514 2.145210 23 H 3.393705 2.151005 1.083435 2.151608 3.395089 24 H 2.147468 1.083499 2.150679 3.390957 3.863824 25 H 1.084801 2.146083 3.390536 3.860354 3.387169 26 O 3.633203 4.799795 5.081641 4.324916 2.984956 27 H 4.042098 5.066067 5.101140 4.122368 2.777189 28 H 2.566642 3.948499 4.750189 4.523097 3.387347 21 22 23 24 25 21 H 0.000000 22 H 2.452575 0.000000 23 H 4.279394 2.479865 0.000000 24 H 4.947360 4.289061 2.481420 0.000000 25 H 4.292373 4.943852 4.286246 2.466355 0.000000 26 O 2.775915 4.998598 6.136003 5.716736 3.906504 27 H 2.234004 4.623794 6.119376 6.067170 4.505880 28 H 3.767793 5.479354 5.810772 4.618101 2.318306 26 27 28 26 O 0.000000 27 H 0.965724 0.000000 28 H 2.009957 2.826619 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 0.482612 -0.713648 0.252007 2 6 0 -0.481924 0.495673 0.143244 3 6 0 -1.942520 0.229643 -0.019111 4 6 0 -2.475869 -1.062585 -0.101148 5 6 0 -3.843063 -1.248452 -0.269283 6 6 0 -4.692424 -0.149371 -0.356102 7 6 0 -4.171963 1.141344 -0.272888 8 6 0 -2.808373 1.328341 -0.105443 9 1 0 -2.393176 2.325554 -0.041588 10 1 0 -4.831238 1.998154 -0.340028 11 1 0 -5.757627 -0.296880 -0.487892 12 1 0 -4.245387 -2.252073 -0.330813 13 1 0 -1.834733 -1.929296 -0.022594 14 8 0 -0.053693 1.633105 0.215842 15 6 0 1.930875 -0.346111 0.018874 16 6 0 2.502916 -0.586182 -1.230863 17 6 0 3.830488 -0.251729 -1.482807 18 6 0 4.605482 0.322175 -0.480041 19 6 0 4.044377 0.560954 0.772105 20 6 0 2.715587 0.232202 1.017827 21 1 0 2.298124 0.431950 1.997698 22 1 0 4.641673 1.006543 1.558674 23 1 0 5.640825 0.578510 -0.670275 24 1 0 4.259618 -0.447621 -2.458226 25 1 0 1.907541 -1.042426 -2.014549 26 8 0 0.243897 -1.368884 1.504895 27 1 0 0.418845 -0.753721 2.228491 28 1 0 0.196697 -1.445985 -0.503028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5850834 0.2524193 0.2454340 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 988.5087894081 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= 1.08D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.60D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996656 0.081695 0.001209 -0.000540 Ang= 9.37 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= 15228027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1806 176. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2251 1033. Error on total polarization charges = 0.01851 SCF Done: E(RB3LYP) = -691.367948003 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.000047937 0.000047313 0.000022543 2 6 0.000037138 0.000068318 0.000046511 3 6 -0.000000408 -0.000020018 -0.000049468 4 6 -0.000020427 0.000010278 -0.000025166 5 6 0.000021022 0.000003129 0.000011499 6 6 0.000018088 0.000022941 -0.000020592 7 6 0.000010204 -0.000027347 0.000003211 8 6 -0.000009908 -0.000020285 0.000061498 9 1 -0.000006516 0.000008502 -0.000033274 10 1 -0.000002450 -0.000004650 -0.000007448 11 1 0.000013988 0.000000960 -0.000014295 12 1 -0.000003112 0.000018552 -0.000003364 13 1 -0.000045256 0.000011241 0.000007665 14 8 -0.000194918 -0.000055370 0.000019862 15 6 0.000095522 -0.000102209 -0.000080610 16 6 0.000072224 0.000121431 0.000106649 17 6 -0.000162255 -0.000008413 -0.000025616 18 6 0.000076443 -0.000128591 -0.000041901 19 6 0.000057576 0.000173786 0.000133736 20 6 0.000021436 -0.000254318 -0.000103573 21 1 -0.000131826 0.000060938 -0.000095315 22 1 -0.000012864 -0.000015833 0.000015915 23 1 0.000005705 0.000003897 -0.000010493 24 1 -0.000002519 0.000009330 -0.000007448 25 1 -0.000044266 0.000042950 0.000010943 26 8 0.000078889 -0.000022594 0.000070300 27 1 0.000148025 -0.000001829 0.000018633 28 1 0.000028403 0.000057891 -0.000010402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254318 RMS 0.000067186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447930 RMS 0.000086256 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 6 7 8 9 10 11 12 13 14 15 16 DE= 5.76D-06 DEPred=-8.12D-06 R=-7.09D-01 Trust test=-7.09D-01 RLast= 2.21D-01 DXMaxT set to 5.14D-02 ITU= -1 1 -1 -1 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00075 0.00103 0.00742 0.01056 0.01687 Eigenvalues --- 0.01736 0.02006 0.02077 0.02109 0.02118 Eigenvalues --- 0.02124 0.02131 0.02137 0.02142 0.02144 Eigenvalues --- 0.02150 0.02152 0.02153 0.02164 0.02165 Eigenvalues --- 0.02186 0.02315 0.04064 0.04969 0.06398 Eigenvalues --- 0.08436 0.14855 0.15885 0.15988 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16012 0.16093 Eigenvalues --- 0.16100 0.17946 0.18962 0.21909 0.22001 Eigenvalues --- 0.22033 0.22076 0.22201 0.23432 0.23655 Eigenvalues --- 0.24808 0.26190 0.26566 0.29399 0.31302 Eigenvalues --- 0.32390 0.33962 0.34964 0.35176 0.35190 Eigenvalues --- 0.35191 0.35198 0.35207 0.35262 0.35380 Eigenvalues --- 0.35449 0.36573 0.38012 0.39933 0.41569 Eigenvalues --- 0.42104 0.42311 0.42913 0.45365 0.45661 Eigenvalues --- 0.46072 0.46252 0.46363 0.46755 0.48205 Eigenvalues --- 0.48633 0.54668 0.96492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.35894870D-05. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 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 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42473 0.48448 0.00000 0.00000 0.09079 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03829916 RMS(Int)= 0.00044170 Iteration 2 RMS(Cart)= 0.00067194 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93037 -0.00003 -0.00019 0.00002 -0.00017 2.93019 R2 2.85774 0.00010 0.00113 -0.00014 0.00099 2.85873 R3 2.70966 0.00002 -0.00234 0.00047 -0.00187 2.70780 R4 2.05984 -0.00000 0.00060 -0.00012 0.00048 2.06032 R5 2.82226 -0.00005 0.00012 -0.00024 -0.00012 2.82214 R6 2.30082 0.00018 0.00010 0.00001 0.00011 2.30093 R7 2.64632 -0.00004 0.00011 0.00002 0.00012 2.64645 R8 2.64851 0.00001 0.00012 -0.00008 0.00004 2.64855 R9 2.62668 -0.00002 -0.00015 0.00000 -0.00014 2.62653 R10 2.04267 -0.00000 -0.00002 0.00004 0.00002 2.04269 R11 2.63000 -0.00002 -0.00004 -0.00000 -0.00004 2.62996 R12 2.04659 0.00000 -0.00000 0.00000 0.00000 2.04659 R13 2.63463 0.00007 -0.00002 0.00008 0.00006 2.63468 R14 2.04736 0.00001 -0.00002 0.00001 -0.00001 2.04734 R15 2.62011 0.00006 -0.00005 0.00009 0.00004 2.62014 R16 2.04691 -0.00001 -0.00004 -0.00001 -0.00005 2.04686 R17 2.04484 -0.00001 -0.00004 0.00000 -0.00004 2.04479 R18 2.63663 -0.00011 0.00033 -0.00002 0.00032 2.63695 R19 2.63759 0.00003 -0.00086 -0.00032 -0.00118 2.63641 R20 2.63058 0.00011 -0.00053 0.00002 -0.00051 2.63006 R21 2.04998 -0.00006 0.00005 -0.00011 -0.00006 2.04992 R22 2.62904 -0.00012 0.00040 0.00006 0.00046 2.62950 R23 2.04752 -0.00001 -0.00001 -0.00000 -0.00001 2.04751 R24 2.63190 0.00005 -0.00054 -0.00002 -0.00056 2.63134 R25 2.04740 -0.00000 -0.00005 0.00001 -0.00003 2.04736 R26 2.62810 -0.00011 0.00056 0.00004 0.00060 2.62871 R27 2.04755 0.00000 0.00000 0.00003 0.00003 2.04758 R28 2.04782 0.00001 -0.00030 -0.00002 -0.00033 2.04750 R29 1.82495 -0.00009 -0.00024 0.00007 -0.00017 1.82478 A1 1.97723 -0.00007 -0.00221 -0.00011 -0.00232 1.97491 A2 1.89031 -0.00011 0.00327 -0.00078 0.00249 1.89280 A3 1.88832 0.00003 -0.00240 0.00065 -0.00174 1.88658 A4 1.98799 0.00032 0.00107 0.00062 0.00169 1.98968 A5 1.88358 -0.00006 -0.00020 -0.00052 -0.00072 1.88286 A6 1.82819 -0.00012 0.00039 0.00020 0.00059 1.82878 A7 2.06806 -0.00045 -0.00019 -0.00058 -0.00077 2.06729 A8 2.10087 0.00014 -0.00048 -0.00000 -0.00048 2.10039 A9 2.11398 0.00031 0.00068 0.00058 0.00126 2.11525 A10 2.14506 -0.00029 -0.00026 -0.00056 -0.00082 2.14424 A11 2.06150 0.00026 -0.00011 0.00063 0.00052 2.06201 A12 2.07657 0.00003 0.00037 -0.00006 0.00031 2.07688 A13 2.10029 0.00004 -0.00028 0.00017 -0.00011 2.10018 A14 2.10568 -0.00007 -0.00084 0.00026 -0.00059 2.10509 A15 2.07714 0.00002 0.00111 -0.00043 0.00068 2.07782 A16 2.09697 -0.00003 0.00002 -0.00010 -0.00008 2.09690 A17 2.09000 0.00000 0.00010 0.00001 0.00011 2.09011 A18 2.09621 0.00002 -0.00012 0.00009 -0.00003 2.09618 A19 2.09389 0.00000 0.00019 -0.00005 0.00015 2.09404 A20 2.09451 -0.00002 -0.00016 -0.00000 -0.00017 2.09434 A21 2.09479 0.00002 -0.00003 0.00005 0.00002 2.09481 A22 2.09348 0.00002 -0.00003 0.00009 0.00006 2.09354 A23 2.09601 -0.00001 -0.00007 -0.00006 -0.00013 2.09588 A24 2.09369 -0.00001 0.00010 -0.00004 0.00007 2.09376 A25 2.10516 -0.00006 -0.00027 -0.00006 -0.00033 2.10483 A26 2.07346 -0.00000 -0.00032 0.00022 -0.00010 2.07336 A27 2.10456 0.00006 0.00059 -0.00016 0.00043 2.10500 A28 2.08164 -0.00011 -0.00180 -0.00007 -0.00187 2.07977 A29 2.12797 0.00023 0.00166 0.00012 0.00178 2.12975 A30 2.07357 -0.00012 0.00013 -0.00004 0.00008 2.07365 A31 2.10805 0.00007 0.00006 0.00003 0.00009 2.10814 A32 2.08798 -0.00005 0.00003 -0.00015 -0.00012 2.08786 A33 2.08715 -0.00002 -0.00008 0.00011 0.00003 2.08718 A34 2.09430 -0.00001 0.00002 -0.00002 0.00000 2.09430 A35 2.09118 0.00001 0.00007 0.00007 0.00014 2.09132 A36 2.09767 -0.00000 -0.00009 -0.00005 -0.00014 2.09753 A37 2.08784 -0.00003 -0.00029 -0.00005 -0.00033 2.08751 A38 2.09829 0.00002 0.00002 0.00002 0.00004 2.09834 A39 2.09704 0.00002 0.00027 0.00002 0.00029 2.09733 A40 2.09816 -0.00001 0.00035 -0.00005 0.00029 2.09845 A41 2.09564 -0.00000 -0.00001 0.00003 0.00002 2.09566 A42 2.08939 0.00001 -0.00034 0.00003 -0.00031 2.08907 A43 2.10443 0.00010 -0.00026 0.00014 -0.00013 2.10430 A44 2.10244 0.00011 0.00022 -0.00021 0.00001 2.10244 A45 2.07632 -0.00021 0.00005 0.00007 0.00012 2.07644 A46 1.91076 0.00012 0.00153 0.00080 0.00233 1.91309 D1 2.85581 -0.00012 0.00013 -0.00656 -0.00644 2.84938 D2 -0.31055 -0.00008 0.00083 -0.00677 -0.00595 -0.31650 D3 -1.20423 0.00016 0.00249 -0.00646 -0.00397 -1.20820 D4 1.91259 0.00020 0.00318 -0.00666 -0.00348 1.90911 D5 0.76825 -0.00002 0.00337 -0.00628 -0.00291 0.76534 D6 -2.39812 0.00002 0.00406 -0.00649 -0.00242 -2.40054 D7 -1.73767 0.00009 0.04550 0.01042 0.05592 -1.68176 D8 1.40030 0.00005 0.04257 0.00988 0.05245 1.45275 D9 2.37452 0.00003 0.04197 0.01108 0.05305 2.42757 D10 -0.77069 -0.00000 0.03904 0.01054 0.04958 -0.72111 D11 0.35261 0.00003 0.04101 0.01081 0.05182 0.40443 D12 -2.79261 -0.00000 0.03807 0.01028 0.04835 -2.74426 D13 -1.06166 0.00001 0.04056 0.01048 0.05105 -1.01061 D14 1.15529 0.00006 0.04108 0.01016 0.05123 1.20653 D15 -3.07379 0.00009 0.04165 0.00998 0.05163 -3.02216 D16 -0.02036 0.00008 0.00012 0.00871 0.00883 -0.01153 D17 3.13249 0.00007 0.00078 0.00754 0.00832 3.14082 D18 -3.13699 0.00004 -0.00056 0.00892 0.00836 -3.12863 D19 0.01587 0.00003 0.00010 0.00776 0.00785 0.02372 D20 -3.12720 -0.00001 0.00063 -0.00135 -0.00072 -3.12792 D21 0.02781 0.00001 0.00159 -0.00126 0.00033 0.02814 D22 0.00303 -0.00000 -0.00003 -0.00017 -0.00020 0.00283 D23 -3.12514 0.00001 0.00093 -0.00008 0.00085 -3.12429 D24 3.12797 -0.00001 -0.00073 0.00069 -0.00003 3.12793 D25 -0.01094 0.00000 -0.00083 0.00116 0.00032 -0.01061 D26 -0.00282 -0.00001 -0.00009 -0.00042 -0.00051 -0.00333 D27 3.14147 -0.00000 -0.00020 0.00004 -0.00016 3.14131 D28 -0.00104 0.00001 0.00018 0.00048 0.00066 -0.00038 D29 -3.14081 0.00001 0.00020 0.00045 0.00066 -3.14015 D30 3.12736 -0.00000 -0.00078 0.00040 -0.00038 3.12697 D31 -0.01242 -0.00000 -0.00076 0.00037 -0.00039 -0.01280 D32 -0.00123 -0.00001 -0.00020 -0.00020 -0.00040 -0.00163 D33 3.14080 -0.00001 -0.00031 -0.00013 -0.00044 3.14036 D34 3.13853 -0.00001 -0.00023 -0.00017 -0.00040 3.13814 D35 -0.00263 -0.00001 -0.00033 -0.00010 -0.00044 -0.00306 D36 0.00145 -0.00001 0.00008 -0.00040 -0.00031 0.00114 D37 -3.14139 -0.00000 0.00020 -0.00037 -0.00017 -3.14156 D38 -3.14057 -0.00001 0.00019 -0.00046 -0.00027 -3.14085 D39 -0.00023 0.00000 0.00031 -0.00044 -0.00013 -0.00036 D40 0.00059 0.00002 0.00007 0.00071 0.00077 0.00136 D41 3.13945 0.00001 0.00017 0.00024 0.00041 3.13986 D42 -3.13976 0.00001 -0.00005 0.00068 0.00063 -3.13912 D43 -0.00090 -0.00000 0.00005 0.00021 0.00027 -0.00063 D44 3.13377 -0.00005 -0.00311 -0.00124 -0.00435 3.12942 D45 -0.01204 -0.00003 -0.00297 -0.00128 -0.00424 -0.01628 D46 -0.00432 -0.00001 -0.00028 -0.00072 -0.00099 -0.00531 D47 3.13306 0.00001 -0.00013 -0.00076 -0.00089 3.13217 D48 -3.13988 0.00006 0.00408 0.00104 0.00512 -3.13476 D49 0.00179 0.00006 0.00566 0.00203 0.00768 0.00948 D50 -0.00189 0.00002 0.00115 0.00051 0.00166 -0.00023 D51 3.13978 0.00003 0.00273 0.00149 0.00422 -3.13918 D52 0.00636 0.00000 -0.00045 0.00044 -0.00002 0.00634 D53 3.13866 0.00000 -0.00033 -0.00001 -0.00034 3.13832 D54 -3.13102 -0.00002 -0.00060 0.00048 -0.00012 -3.13114 D55 0.00128 -0.00001 -0.00047 0.00003 -0.00044 0.00084 D56 -0.00215 0.00000 0.00032 0.00006 0.00038 -0.00176 D57 3.13522 0.00000 0.00007 -0.00014 -0.00007 3.13514 D58 -3.13441 0.00000 0.00019 0.00051 0.00070 -3.13371 D59 0.00296 -0.00000 -0.00006 0.00031 0.00025 0.00320 D60 -0.00401 0.00000 0.00055 -0.00027 0.00028 -0.00373 D61 3.14036 0.00000 -0.00052 -0.00007 -0.00059 3.13977 D62 -3.14138 0.00001 0.00080 -0.00007 0.00073 -3.14065 D63 0.00300 0.00001 -0.00026 0.00013 -0.00014 0.00286 D64 0.00606 -0.00001 -0.00130 -0.00002 -0.00131 0.00475 D65 -3.13561 -0.00002 -0.00285 -0.00099 -0.00384 -3.13945 D66 -3.13830 -0.00001 -0.00023 -0.00021 -0.00045 -3.13875 D67 0.00321 -0.00002 -0.00179 -0.00118 -0.00297 0.00024 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.152385 0.001800 NO RMS Displacement 0.038293 0.001200 NO Predicted change in Energy=-1.201856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036865 0.199018 -0.003963 2 6 0 -0.001170 -0.098772 1.517346 3 6 0 1.319428 -0.082985 2.214522 4 6 0 2.525578 0.175501 1.551486 5 6 0 3.727370 0.161135 2.249565 6 6 0 3.739540 -0.110293 3.614502 7 6 0 2.544048 -0.366584 4.284538 8 6 0 1.344241 -0.352071 3.589777 9 1 0 0.410383 -0.551082 4.098848 10 1 0 2.551526 -0.578003 5.346831 11 1 0 4.677794 -0.122016 4.156085 12 1 0 4.654511 0.363652 1.727740 13 1 0 2.535183 0.401825 0.494545 14 8 0 -1.033307 -0.313968 2.126390 15 6 0 -1.327932 -0.231812 -0.664279 16 6 0 -1.383921 -1.470481 -1.304389 17 6 0 -2.558445 -1.906799 -1.910313 18 6 0 -3.692986 -1.101471 -1.888823 19 6 0 -3.644589 0.138428 -1.256994 20 6 0 -2.470727 0.568249 -0.646810 21 1 0 -2.456474 1.535785 -0.159348 22 1 0 -4.523085 0.772379 -1.237194 23 1 0 -4.607536 -1.434826 -2.364497 24 1 0 -2.583580 -2.870111 -2.405648 25 1 0 -0.500572 -2.099425 -1.333550 26 8 0 0.286989 1.580534 -0.203327 27 1 0 -0.338296 2.133361 0.282318 28 1 0 0.779339 -0.348869 -0.475476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550591 0.000000 3 C 2.615479 1.493414 0.000000 4 C 2.997680 2.541820 1.400439 0.000000 5 C 4.387401 3.808636 2.420538 1.389901 0.000000 6 C 5.239294 4.288486 2.796003 2.410688 1.391716 7 C 5.037088 3.769245 2.421794 2.786354 2.412437 8 C 3.889231 2.483800 1.401553 2.414233 2.781879 9 H 4.194727 2.652944 2.143867 3.389842 3.863872 10 H 5.994541 4.627189 3.402127 3.869508 3.394406 11 H 6.295798 5.371796 3.879409 3.391827 2.149023 12 H 5.003490 4.683318 3.399885 2.144486 1.083008 13 H 2.627751 2.780254 2.161347 1.080944 2.135261 14 O 2.407167 1.217600 2.365689 3.638098 4.785911 15 C 1.512774 2.556850 3.913842 4.463749 5.848160 16 C 2.508564 3.428669 4.649298 5.113654 6.435686 17 C 3.798289 4.643001 5.947979 6.493637 7.816164 18 C 4.314069 5.122196 6.557366 7.220590 8.589652 19 C 3.819611 4.585600 6.061511 6.779373 8.163471 20 C 2.544261 3.350701 4.793391 5.472642 6.853549 21 H 2.768682 3.392875 4.744799 5.440420 6.777349 22 H 4.687832 5.366014 6.839660 7.603726 8.977813 23 H 5.397463 6.170280 7.610768 8.295143 9.659572 24 H 4.655470 5.453351 6.659393 7.144100 8.407589 25 H 2.695490 3.518469 4.468472 4.759864 5.985344 26 O 1.432903 2.421532 3.111144 3.172501 4.457308 27 H 1.978509 2.573201 3.375448 3.694018 4.928425 28 H 1.090272 2.154781 2.756534 2.726333 4.046831 6 7 8 9 10 6 C 0.000000 7 C 1.394215 0.000000 8 C 2.407598 1.386521 0.000000 9 H 3.392960 2.149662 1.082058 0.000000 10 H 2.151998 1.083154 2.143787 2.478443 0.000000 11 H 1.083407 2.151554 3.389130 4.289309 2.479277 12 H 2.149806 3.394778 3.864884 4.946869 4.290348 13 H 3.383323 3.867115 3.401054 4.291132 4.950254 14 O 5.003602 4.178258 2.792076 2.455821 4.826177 15 C 6.633401 6.284996 5.025133 5.080458 7.162645 16 C 7.231559 6.919799 5.713717 5.767130 7.779652 17 C 8.568292 8.172140 6.920920 6.838269 8.974611 18 C 9.301154 8.806306 7.479994 7.279613 9.571972 19 C 8.849785 8.322430 6.972819 6.753019 9.083811 20 C 7.562183 7.095073 5.774914 5.663476 7.903205 21 H 7.439228 6.955023 5.662630 5.541310 7.737324 22 H 9.622320 9.040527 7.680465 7.386745 9.758229 23 H 10.352608 9.823235 8.488191 8.230148 10.557031 24 H 9.156454 8.793111 7.596935 7.526631 9.577265 25 H 6.813106 6.620828 5.540373 5.721727 7.500502 26 O 5.418009 5.387625 4.386385 4.802886 6.371158 27 H 5.724175 5.529501 4.466271 4.725743 6.430541 28 H 5.054466 5.076637 4.104316 4.593633 6.090354 11 12 13 14 15 11 H 0.000000 12 H 2.476546 0.000000 13 H 4.274584 2.452300 0.000000 14 O 6.064090 5.741895 3.988659 0.000000 15 C 7.701734 6.470391 4.082650 2.807381 0.000000 16 C 8.269191 7.001465 4.701178 3.637402 1.395412 17 C 9.609880 8.391491 6.087540 4.599796 2.423292 18 C 10.371606 9.214490 6.835966 4.880163 2.801659 19 C 9.931330 8.822382 6.428596 4.297760 2.419771 20 C 8.639769 7.513279 5.137073 3.245785 1.395128 21 H 8.501121 7.449906 5.160435 3.266740 2.157073 22 H 10.702503 9.653298 7.277045 4.967131 3.397887 23 H 11.421857 10.284281 7.909858 5.848034 3.885073 24 H 10.165428 8.940474 6.731896 5.429234 3.401417 25 H 7.801392 6.481754 4.337511 3.929739 2.149518 26 O 6.417345 4.927988 2.632633 3.280228 2.470838 27 H 6.727106 5.490831 3.361567 3.142142 2.733033 28 H 6.058117 4.514289 2.141839 3.171216 2.118947 16 17 18 19 20 16 C 0.000000 17 C 1.391770 0.000000 18 C 2.410293 1.391473 0.000000 19 C 2.775149 2.406135 1.392444 0.000000 20 C 2.402077 2.780287 2.413395 1.391051 0.000000 21 H 3.391035 3.863633 3.387501 2.137533 1.083489 22 H 3.858664 3.389822 2.150581 1.083532 2.145320 23 H 3.393640 2.151235 1.083418 2.151502 3.395396 24 H 2.147305 1.083494 2.150809 3.390642 3.863750 25 H 1.084771 2.145834 3.390538 3.859882 3.386681 26 O 3.648694 4.813708 5.086673 4.318239 2.970924 27 H 4.074143 5.104859 5.141200 4.157020 2.803590 28 H 2.573869 3.953063 4.750331 4.518779 3.381329 21 22 23 24 25 21 H 0.000000 22 H 2.452635 0.000000 23 H 4.279519 2.479859 0.000000 24 H 4.947114 4.288904 2.481559 0.000000 25 H 4.291743 4.943395 4.286222 2.466226 0.000000 26 O 2.744180 4.985861 6.141614 5.735732 3.929345 27 H 2.244738 4.655497 6.161494 6.107470 4.533634 28 H 3.757971 5.472943 5.810863 4.625089 2.332148 26 27 28 26 O 0.000000 27 H 0.965634 0.000000 28 H 2.009743 2.825742 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 0.482065 -0.740549 0.184377 2 6 0 -0.479379 0.475864 0.201617 3 6 0 -1.939927 0.230999 0.008940 4 6 0 -2.475168 -1.046209 -0.199589 5 6 0 -3.842054 -1.212062 -0.389169 6 6 0 -4.688989 -0.107845 -0.372467 7 6 0 -4.166568 1.167751 -0.163265 8 6 0 -2.803317 1.334899 0.026602 9 1 0 -2.386302 2.320200 0.188247 10 1 0 -4.824160 2.028341 -0.149903 11 1 0 -5.753942 -0.239727 -0.521644 12 1 0 -4.246132 -2.204181 -0.548313 13 1 0 -1.835354 -1.917455 -0.202318 14 8 0 -0.048083 1.598124 0.394141 15 6 0 1.930282 -0.351307 -0.014730 16 6 0 2.477208 -0.399796 -1.297577 17 6 0 3.801583 -0.035295 -1.521619 18 6 0 4.599150 0.376458 -0.458349 19 6 0 4.063205 0.422725 0.825988 20 6 0 2.737186 0.063896 1.044938 21 1 0 2.340646 0.109397 2.052228 22 1 0 4.677944 0.740581 1.659717 23 1 0 5.632300 0.655320 -0.627560 24 1 0 4.211145 -0.081778 -2.523646 25 1 0 1.864209 -0.729090 -2.129758 26 8 0 0.245264 -1.522440 1.361570 27 1 0 0.377607 -0.975271 2.146134 28 1 0 0.192929 -1.388973 -0.643053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5806288 0.2525978 0.2460005 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 988.6594385995 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= 1.10D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.52D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998307 -0.058158 -0.000898 0.000410 Ang= -6.67 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= 15012507. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 4.41D-15 for 2227 1033. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1524 716. Error on total polarization charges = 0.01847 SCF Done: E(RB3LYP) = -691.367946046 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 -0.000091409 -0.000106463 -0.000166896 2 6 0.000102731 0.000110843 0.000091017 3 6 -0.000098246 -0.000022185 -0.000019761 4 6 -0.000074301 -0.000006968 -0.000016197 5 6 0.000039519 0.000008351 -0.000006781 6 6 0.000017485 0.000008870 -0.000000037 7 6 -0.000007141 -0.000005064 0.000015650 8 6 0.000015646 -0.000009512 -0.000015158 9 1 -0.000013475 -0.000003077 0.000009357 10 1 -0.000007397 -0.000004775 0.000006415 11 1 0.000007052 -0.000001767 0.000005846 12 1 -0.000005483 0.000012756 -0.000009509 13 1 0.000036239 0.000010626 0.000012609 14 8 -0.000167996 0.000080196 0.000023952 15 6 0.000188093 -0.000214378 -0.000002543 16 6 0.000086991 0.000106576 0.000115819 17 6 -0.000159508 0.000022218 -0.000042107 18 6 0.000085856 -0.000149809 -0.000012785 19 6 0.000013405 0.000212002 0.000106666 20 6 0.000019875 -0.000210047 -0.000088495 21 1 -0.000104801 0.000088248 -0.000031075 22 1 -0.000008196 -0.000010123 -0.000000515 23 1 -0.000005762 0.000003314 -0.000009981 24 1 0.000009346 -0.000005352 -0.000004992 25 1 0.000016524 0.000011807 -0.000016937 26 8 0.000152543 -0.000019011 0.000199211 27 1 0.000010205 -0.000013697 -0.000055631 28 1 -0.000057794 0.000106420 -0.000087142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214378 RMS 0.000079105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332524 RMS 0.000061738 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= 1.96D-06 DEPred=-1.20D-05 R=-1.63D-01 Trust test=-1.63D-01 RLast= 1.57D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00034 0.00219 0.00626 0.00958 0.01743 Eigenvalues --- 0.01825 0.02010 0.02082 0.02093 0.02114 Eigenvalues --- 0.02122 0.02132 0.02134 0.02139 0.02144 Eigenvalues --- 0.02150 0.02152 0.02158 0.02165 0.02179 Eigenvalues --- 0.02258 0.02317 0.04096 0.05033 0.06401 Eigenvalues --- 0.08509 0.15214 0.15742 0.15967 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16017 0.16022 Eigenvalues --- 0.16328 0.16980 0.18150 0.21407 0.21979 Eigenvalues --- 0.22007 0.22017 0.22153 0.23390 0.23683 Eigenvalues --- 0.24635 0.25426 0.27264 0.28256 0.30434 Eigenvalues --- 0.31692 0.33221 0.34409 0.35071 0.35181 Eigenvalues --- 0.35190 0.35197 0.35200 0.35213 0.35280 Eigenvalues --- 0.35381 0.35541 0.36637 0.40493 0.41518 Eigenvalues --- 0.41938 0.42279 0.43062 0.45099 0.45617 Eigenvalues --- 0.45666 0.46082 0.46271 0.46605 0.47015 Eigenvalues --- 0.48316 0.54278 0.95913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.28914772D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 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 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: -2.00000 2.78025 1.47969 0.08079 -1.72295 RFO-DIIS coefs: 0.38221 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05662326 RMS(Int)= 0.00091155 Iteration 2 RMS(Cart)= 0.00159964 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93019 0.00002 0.00055 0.00062 0.00117 2.93136 R2 2.85873 -0.00008 0.00272 -0.00072 0.00200 2.86073 R3 2.70780 -0.00001 -0.00733 0.00395 -0.00337 2.70442 R4 2.06032 -0.00006 0.00159 -0.00058 0.00101 2.06133 R5 2.82214 -0.00008 -0.00015 -0.00087 -0.00103 2.82112 R6 2.30093 0.00014 0.00051 -0.00014 0.00037 2.30130 R7 2.64645 0.00001 -0.00022 0.00003 -0.00019 2.64625 R8 2.64855 0.00000 0.00071 -0.00052 0.00018 2.64873 R9 2.62653 0.00001 -0.00007 0.00010 0.00003 2.62657 R10 2.04269 -0.00001 -0.00019 0.00015 -0.00004 2.04265 R11 2.62996 0.00000 0.00010 -0.00012 -0.00002 2.62994 R12 2.04659 0.00001 0.00004 -0.00001 0.00004 2.04663 R13 2.63468 0.00004 -0.00006 0.00038 0.00033 2.63501 R14 2.04734 0.00001 0.00002 0.00004 0.00006 2.04740 R15 2.62014 0.00004 -0.00041 0.00047 0.00006 2.62020 R16 2.04686 0.00000 0.00008 -0.00009 -0.00001 2.04685 R17 2.04479 0.00001 0.00005 -0.00003 0.00003 2.04482 R18 2.63695 -0.00011 0.00003 -0.00054 -0.00050 2.63645 R19 2.63641 0.00006 0.00012 -0.00129 -0.00117 2.63524 R20 2.63006 0.00011 -0.00030 0.00061 0.00032 2.63038 R21 2.04992 0.00000 0.00071 -0.00084 -0.00013 2.04979 R22 2.62950 -0.00008 -0.00005 -0.00020 -0.00025 2.62925 R23 2.04751 0.00000 0.00010 -0.00008 0.00002 2.04753 R24 2.63134 0.00009 -0.00024 0.00037 0.00012 2.63146 R25 2.04736 0.00001 -0.00001 0.00004 0.00003 2.04739 R26 2.62871 -0.00009 0.00042 -0.00036 0.00006 2.62876 R27 2.04758 0.00000 -0.00005 0.00007 0.00001 2.04759 R28 2.04750 0.00007 0.00122 -0.00084 0.00038 2.04788 R29 1.82478 -0.00004 -0.00079 0.00042 -0.00038 1.82441 A1 1.97491 -0.00012 -0.00706 0.00135 -0.00574 1.96917 A2 1.89280 -0.00019 0.00857 -0.00305 0.00553 1.89833 A3 1.88658 0.00016 -0.00513 0.00170 -0.00346 1.88312 A4 1.98968 0.00033 0.00244 0.00206 0.00451 1.99419 A5 1.88286 -0.00010 0.00123 -0.00200 -0.00082 1.88204 A6 1.82878 -0.00008 -0.00011 -0.00010 -0.00020 1.82858 A7 2.06729 -0.00016 0.00310 -0.00375 -0.00065 2.06663 A8 2.10039 -0.00000 -0.00182 0.00113 -0.00070 2.09969 A9 2.11525 0.00017 -0.00116 0.00262 0.00146 2.11670 A10 2.14424 -0.00013 0.00096 -0.00265 -0.00169 2.14256 A11 2.06201 0.00014 -0.00204 0.00326 0.00122 2.06323 A12 2.07688 -0.00001 0.00102 -0.00056 0.00046 2.07734 A13 2.10018 0.00004 -0.00110 0.00107 -0.00003 2.10015 A14 2.10509 0.00002 -0.00230 0.00141 -0.00089 2.10420 A15 2.07782 -0.00006 0.00339 -0.00247 0.00093 2.07875 A16 2.09690 -0.00002 0.00032 -0.00052 -0.00020 2.09670 A17 2.09011 -0.00001 -0.00006 0.00011 0.00005 2.09016 A18 2.09618 0.00003 -0.00026 0.00041 0.00015 2.09633 A19 2.09404 -0.00001 0.00057 -0.00039 0.00017 2.09421 A20 2.09434 -0.00000 -0.00032 0.00005 -0.00026 2.09408 A21 2.09481 0.00001 -0.00025 0.00034 0.00009 2.09490 A22 2.09354 0.00001 -0.00051 0.00057 0.00007 2.09361 A23 2.09588 -0.00001 0.00029 -0.00030 -0.00001 2.09587 A24 2.09376 -0.00001 0.00022 -0.00028 -0.00006 2.09370 A25 2.10483 -0.00001 -0.00030 -0.00018 -0.00047 2.10436 A26 2.07336 0.00001 -0.00147 0.00108 -0.00039 2.07297 A27 2.10500 0.00000 0.00177 -0.00091 0.00086 2.10585 A28 2.07977 -0.00004 -0.00198 0.00140 -0.00061 2.07916 A29 2.12975 0.00008 0.00189 -0.00068 0.00119 2.13093 A30 2.07365 -0.00004 0.00007 -0.00072 -0.00066 2.07299 A31 2.10814 0.00000 0.00002 0.00037 0.00040 2.10854 A32 2.08786 -0.00001 0.00102 -0.00069 0.00032 2.08818 A33 2.08718 0.00001 -0.00103 0.00032 -0.00072 2.08647 A34 2.09430 0.00001 0.00024 -0.00009 0.00015 2.09445 A35 2.09132 -0.00001 -0.00023 0.00018 -0.00005 2.09127 A36 2.09753 0.00000 -0.00000 -0.00010 -0.00010 2.09742 A37 2.08751 -0.00000 -0.00028 -0.00035 -0.00063 2.08688 A38 2.09834 0.00001 -0.00013 0.00034 0.00021 2.09855 A39 2.09733 -0.00001 0.00041 0.00000 0.00041 2.09775 A40 2.09845 -0.00005 0.00038 -0.00042 -0.00004 2.09841 A41 2.09566 0.00001 -0.00010 0.00011 0.00000 2.09566 A42 2.08907 0.00003 -0.00027 0.00031 0.00004 2.08911 A43 2.10430 0.00008 -0.00041 0.00118 0.00078 2.10507 A44 2.10244 0.00009 0.00319 -0.00165 0.00153 2.10397 A45 2.07644 -0.00016 -0.00277 0.00046 -0.00231 2.07413 A46 1.91309 0.00002 0.00001 0.00424 0.00426 1.91734 D1 2.84938 -0.00015 0.04326 -0.01742 0.02586 2.87524 D2 -0.31650 -0.00013 0.04872 -0.01756 0.03118 -0.28532 D3 -1.20820 0.00005 0.04803 -0.01612 0.03191 -1.17629 D4 1.90911 0.00007 0.05349 -0.01625 0.03723 1.94633 D5 0.76534 -0.00006 0.04959 -0.01690 0.03268 0.79802 D6 -2.40054 -0.00004 0.05505 -0.01703 0.03800 -2.36254 D7 -1.68176 -0.00005 0.07888 0.01614 0.09501 -1.58675 D8 1.45275 -0.00007 0.07116 0.01523 0.08638 1.53913 D9 2.42757 0.00004 0.07099 0.01750 0.08850 2.51607 D10 -0.72111 0.00002 0.06328 0.01659 0.07987 -0.64124 D11 0.40443 0.00001 0.06893 0.01773 0.08667 0.49110 D12 -2.74426 -0.00001 0.06121 0.01683 0.07805 -2.66621 D13 -1.01061 0.00002 0.04503 0.00398 0.04899 -0.96162 D14 1.20653 -0.00004 0.04440 0.00485 0.04927 1.25580 D15 -3.02216 -0.00004 0.04711 0.00345 0.05056 -2.97160 D16 -0.01153 0.00006 -0.04332 0.02245 -0.02086 -0.03239 D17 3.14082 0.00008 -0.03665 0.01688 -0.01977 3.12105 D18 -3.12863 0.00004 -0.04880 0.02261 -0.02620 3.12836 D19 0.02372 0.00006 -0.04214 0.01704 -0.02511 -0.00138 D20 -3.12792 0.00001 0.00748 -0.00554 0.00195 -3.12598 D21 0.02814 0.00002 0.00830 -0.00679 0.00150 0.02964 D22 0.00283 -0.00001 0.00075 0.00010 0.00085 0.00368 D23 -3.12429 0.00000 0.00156 -0.00116 0.00041 -3.12389 D24 3.12793 -0.00002 -0.00439 0.00316 -0.00123 3.12670 D25 -0.01061 -0.00001 -0.00656 0.00458 -0.00198 -0.01259 D26 -0.00333 -0.00001 0.00200 -0.00217 -0.00017 -0.00350 D27 3.14131 0.00001 -0.00016 -0.00075 -0.00092 3.14039 D28 -0.00038 0.00001 -0.00227 0.00129 -0.00098 -0.00136 D29 -3.14015 0.00001 -0.00179 0.00120 -0.00058 -3.14074 D30 3.12697 0.00000 -0.00311 0.00256 -0.00056 3.12641 D31 -0.01280 0.00000 -0.00263 0.00247 -0.00016 -0.01296 D32 -0.00163 -0.00001 0.00105 -0.00063 0.00042 -0.00121 D33 3.14036 -0.00001 0.00055 0.00003 0.00058 3.14093 D34 3.13814 -0.00000 0.00057 -0.00055 0.00002 3.13816 D35 -0.00306 -0.00001 0.00007 0.00011 0.00018 -0.00288 D36 0.00114 -0.00000 0.00168 -0.00142 0.00026 0.00140 D37 -3.14156 -0.00001 0.00236 -0.00130 0.00107 -3.14049 D38 -3.14085 -0.00000 0.00219 -0.00209 0.00010 -3.14075 D39 -0.00036 -0.00000 0.00287 -0.00196 0.00091 0.00055 D40 0.00136 0.00001 -0.00322 0.00284 -0.00038 0.00098 D41 3.13986 -0.00001 -0.00102 0.00140 0.00038 3.14023 D42 -3.13912 0.00001 -0.00390 0.00271 -0.00119 -3.14031 D43 -0.00063 -0.00000 -0.00170 0.00127 -0.00043 -0.00106 D44 3.12942 -0.00003 -0.00568 -0.00474 -0.01040 3.11902 D45 -0.01628 -0.00004 -0.00437 -0.00460 -0.00896 -0.02524 D46 -0.00531 -0.00001 0.00179 -0.00387 -0.00207 -0.00739 D47 3.13217 -0.00001 0.00310 -0.00373 -0.00063 3.13154 D48 -3.13476 0.00004 0.00704 0.00392 0.01097 -3.12379 D49 0.00948 0.00003 0.00809 0.00547 0.01357 0.02305 D50 -0.00023 0.00002 -0.00064 0.00302 0.00238 0.00215 D51 -3.13918 0.00001 0.00040 0.00457 0.00498 -3.13420 D52 0.00634 -0.00001 -0.00085 0.00160 0.00075 0.00710 D53 3.13832 -0.00000 -0.00056 0.00081 0.00025 3.13857 D54 -3.13114 -0.00000 -0.00216 0.00146 -0.00069 -3.13183 D55 0.00084 0.00000 -0.00187 0.00067 -0.00119 -0.00035 D56 -0.00176 0.00002 -0.00126 0.00157 0.00031 -0.00146 D57 3.13514 0.00000 -0.00082 0.00007 -0.00075 3.13440 D58 -3.13371 0.00001 -0.00155 0.00235 0.00081 -3.13290 D59 0.00320 0.00000 -0.00110 0.00086 -0.00025 0.00296 D60 -0.00373 -0.00001 0.00240 -0.00240 0.00000 -0.00373 D61 3.13977 -0.00000 -0.00049 -0.00015 -0.00064 3.13914 D62 -3.14065 0.00000 0.00196 -0.00090 0.00105 -3.13959 D63 0.00286 0.00001 -0.00093 0.00135 0.00042 0.00328 D64 0.00475 -0.00001 -0.00145 0.00008 -0.00136 0.00339 D65 -3.13945 -0.00000 -0.00248 -0.00145 -0.00391 3.13983 D66 -3.13875 -0.00002 0.00143 -0.00216 -0.00073 -3.13948 D67 0.00024 -0.00000 0.00040 -0.00369 -0.00328 -0.00304 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.215533 0.001800 NO RMS Displacement 0.056634 0.001200 NO Predicted change in Energy=-1.016118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037506 0.206104 -0.005539 2 6 0 0.005115 -0.145879 1.504607 3 6 0 1.322009 -0.104824 2.206582 4 6 0 2.521051 0.200483 1.550814 5 6 0 3.721973 0.206281 2.250547 6 6 0 3.739777 -0.090322 3.610163 7 6 0 2.550957 -0.392668 4.273194 8 6 0 1.352075 -0.399131 3.576655 9 1 0 0.423048 -0.633382 4.079563 10 1 0 2.562897 -0.622743 5.331557 11 1 0 4.677347 -0.085695 4.153095 12 1 0 4.643757 0.444504 1.734297 13 1 0 2.524562 0.447166 0.498420 14 8 0 -1.019667 -0.428023 2.098952 15 6 0 -1.327898 -0.221128 -0.671909 16 6 0 -1.405058 -1.486814 -1.253738 17 6 0 -2.582614 -1.925795 -1.852191 18 6 0 -3.698911 -1.095870 -1.882673 19 6 0 -3.628719 0.171581 -1.310207 20 6 0 -2.451704 0.603759 -0.707740 21 1 0 -2.421571 1.594961 -0.270712 22 1 0 -4.492440 0.825488 -1.331341 23 1 0 -4.615352 -1.431133 -2.353374 24 1 0 -2.623859 -2.910772 -2.301750 25 1 0 -0.536474 -2.136439 -1.242215 26 8 0 0.274599 1.593775 -0.163832 27 1 0 -0.323022 2.127769 0.374464 28 1 0 0.782072 -0.320954 -0.495808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551209 0.000000 3 C 2.615040 1.492871 0.000000 4 C 2.994742 2.540086 1.400338 0.000000 5 C 4.384474 3.807292 2.420443 1.389918 0.000000 6 C 5.237274 4.287674 2.795684 2.410556 1.391706 7 C 5.036489 3.769256 2.421581 2.786409 2.412700 8 C 3.889648 2.484315 1.401650 2.414555 2.782356 9 H 4.195820 2.653813 2.143726 3.389914 3.864355 10 H 5.994471 4.627655 3.401987 3.869557 3.394608 11 H 6.293586 5.371020 3.879120 3.391663 2.148878 12 H 4.999809 4.681699 3.399827 2.144549 1.083028 13 H 2.622266 2.776999 2.160704 1.080924 2.135829 14 O 2.407413 1.217798 2.366325 3.637604 4.786280 15 C 1.513832 2.553392 3.914237 4.464602 5.850182 16 C 2.508818 3.375672 4.617424 5.111439 6.436849 17 C 3.799038 4.597014 5.919093 6.492219 7.818314 18 C 4.315629 5.108421 6.550865 7.222001 8.593523 19 C 3.821016 4.607463 6.078973 6.782769 8.167794 20 C 2.545499 3.390043 4.820401 5.476494 6.857385 21 H 2.771823 3.474347 4.800067 5.449040 6.784417 22 H 4.689118 5.405013 6.869513 7.608319 8.982757 23 H 5.399032 6.155048 7.602931 8.296572 9.663757 24 H 4.655826 5.389294 6.615760 7.140886 8.408865 25 H 2.695522 3.435211 4.413119 4.755068 5.985156 26 O 1.431118 2.425429 3.098575 3.150845 4.431564 27 H 1.979576 2.560151 3.323741 3.631389 4.855285 28 H 1.090809 2.153131 2.764264 2.735801 4.057519 6 7 8 9 10 6 C 0.000000 7 C 1.394388 0.000000 8 C 2.407822 1.386552 0.000000 9 H 3.393515 2.150217 1.082072 0.000000 10 H 2.152143 1.083148 2.143775 2.479225 0.000000 11 H 1.083436 2.151788 3.389389 4.290038 2.479535 12 H 2.149905 3.395095 3.865382 4.947372 4.290604 13 H 3.383575 3.867161 3.400952 4.290516 4.950292 14 O 5.005009 4.180663 2.794567 2.458947 4.829329 15 C 6.635856 6.287209 5.026355 5.080576 7.165277 16 C 7.216443 6.884343 5.667233 5.702141 7.736756 17 C 8.554467 8.137836 6.876398 6.774219 8.931991 18 C 9.301423 8.800571 7.470085 7.263106 9.564477 19 C 8.864162 8.347523 7.001103 6.790759 9.114828 20 C 7.580268 7.129459 5.816404 5.719526 7.945038 21 H 7.474194 7.023089 5.746220 5.655286 7.819754 22 H 9.645029 9.083180 7.729585 7.454409 9.811696 23 H 10.352282 9.815590 8.475875 8.210028 10.546986 24 H 9.132443 8.737818 7.528083 7.429084 9.508149 25 H 6.783692 6.556882 5.459520 5.612591 7.423736 26 O 5.393207 5.367957 4.373086 4.794650 6.352052 27 H 5.647656 5.460079 4.409672 4.680634 6.361338 28 H 5.065591 5.086991 4.112903 4.600058 6.100869 11 12 13 14 15 11 H 0.000000 12 H 2.476454 0.000000 13 H 4.274935 2.453239 0.000000 14 O 6.065696 5.741834 3.986128 0.000000 15 C 7.704673 6.472523 4.081390 2.795619 0.000000 16 C 8.257882 7.017585 4.717229 3.536960 1.395148 17 C 9.599816 8.408427 6.102423 4.505292 2.423482 18 C 10.373652 9.222545 6.839751 4.845380 2.802289 19 C 9.945079 8.819147 6.419498 4.334633 2.419798 20 C 8.656005 7.505629 5.122750 3.315542 1.394511 21 H 8.531665 7.433873 5.135487 3.416593 2.157605 22 H 10.723539 9.644345 7.261506 5.039678 3.397732 23 H 11.423598 10.293598 7.914488 5.810196 3.885716 24 H 10.146610 8.964697 6.754475 5.301287 3.401481 25 H 7.778100 6.508124 4.367466 3.783590 2.149422 26 O 6.390671 4.900333 2.610675 3.298937 2.473866 27 H 6.646892 5.417695 3.308856 3.160893 2.760795 28 H 6.069664 4.524589 2.148202 3.160777 2.119658 16 17 18 19 20 16 C 0.000000 17 C 1.391938 0.000000 18 C 2.410428 1.391339 0.000000 19 C 2.774551 2.405633 1.392508 0.000000 20 C 2.400849 2.779487 2.413449 1.391082 0.000000 21 H 3.390719 3.862996 3.386826 2.136298 1.083689 22 H 3.858068 3.389436 2.150644 1.083538 2.145378 23 H 3.393861 2.151255 1.083432 2.151822 3.395626 24 H 2.147432 1.083505 2.150635 3.390251 3.862956 25 H 1.084704 2.145491 3.390278 3.859218 3.385624 26 O 3.674121 4.837519 5.096802 4.309606 2.951049 27 H 4.109386 5.147342 5.184896 4.194332 2.832853 28 H 2.591760 3.966913 4.754272 4.512307 3.370062 21 22 23 24 25 21 H 0.000000 22 H 2.450617 0.000000 23 H 4.278715 2.480322 0.000000 24 H 4.946480 4.288697 2.481540 0.000000 25 H 4.291940 4.942734 4.285951 2.465641 0.000000 26 O 2.698287 4.967696 6.152705 5.767381 3.966767 27 H 2.259212 4.689323 6.207333 6.151655 4.565378 28 H 3.739616 5.461952 5.815087 4.644238 2.364671 26 27 28 26 O 0.000000 27 H 0.965435 0.000000 28 H 2.008463 2.823978 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 0.480568 -0.769667 0.032754 2 6 0 -0.473116 0.432807 0.258129 3 6 0 -1.936511 0.228337 0.045219 4 6 0 -2.476747 -0.989978 -0.384665 5 6 0 -3.846170 -1.118986 -0.584438 6 6 0 -4.690499 -0.036414 -0.356416 7 6 0 -4.162974 1.180202 0.074720 8 6 0 -2.797082 1.310724 0.274297 9 1 0 -2.375429 2.249915 0.607479 10 1 0 -4.818802 2.023462 0.253638 11 1 0 -5.757519 -0.139500 -0.513499 12 1 0 -4.254153 -2.065763 -0.916270 13 1 0 -1.837954 -1.845522 -0.553141 14 8 0 -0.030985 1.508393 0.619604 15 6 0 1.931990 -0.354782 -0.080961 16 6 0 2.458573 -0.064156 -1.339804 17 6 0 3.780947 0.346451 -1.481995 18 6 0 4.597491 0.463269 -0.361533 19 6 0 4.082041 0.168804 0.898101 20 6 0 2.758108 -0.235248 1.036135 21 1 0 2.380865 -0.460339 2.026793 22 1 0 4.711350 0.254812 1.775954 23 1 0 5.629237 0.776119 -0.468532 24 1 0 4.174164 0.565315 -2.467623 25 1 0 1.831197 -0.161476 -2.219299 26 8 0 0.227458 -1.753300 1.040971 27 1 0 0.308944 -1.354188 1.916262 28 1 0 0.196595 -1.251770 -0.903622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5908550 0.2530634 0.2459009 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 989.0462413346 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= 1.12D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.40D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994664 -0.103161 -0.000619 0.000679 Ang= -11.84 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= 15025932. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 718. Iteration 1 A*A^-1 deviation from orthogonality is 6.54D-15 for 1564 765. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2006 363. Error on total polarization charges = 0.01839 SCF Done: E(RB3LYP) = -691.367931543 A.U. after 12 cycles NFock= 12 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 -0.000121465 -0.000351761 -0.000071838 2 6 -0.000118126 -0.000263260 -0.000033162 3 6 -0.000066336 0.000115810 0.000096215 4 6 0.000081836 0.000006944 -0.000010791 5 6 -0.000019534 -0.000005584 -0.000041066 6 6 -0.000053366 -0.000043025 0.000047009 7 6 -0.000006580 0.000041580 0.000004559 8 6 0.000033600 0.000018814 -0.000179353 9 1 0.000032237 -0.000050061 0.000090039 10 1 0.000014743 -0.000022890 0.000008320 11 1 -0.000025958 -0.000000616 0.000027557 12 1 -0.000006867 -0.000006164 -0.000002769 13 1 0.000108731 -0.000016995 0.000058716 14 8 0.000298465 0.000299421 -0.000021427 15 6 -0.000075452 0.000284154 0.000327245 16 6 -0.000068807 -0.000250775 -0.000168645 17 6 0.000394647 0.000083980 0.000022519 18 6 -0.000167935 0.000275215 0.000074669 19 6 -0.000191512 -0.000364630 -0.000234229 20 6 -0.000134720 0.000502040 0.000153395 21 1 0.000211273 -0.000081676 0.000070468 22 1 0.000012749 0.000011609 -0.000023089 23 1 -0.000014645 -0.000007466 0.000033635 24 1 0.000037441 -0.000014473 0.000011345 25 1 0.000116074 -0.000099645 0.000002895 26 8 0.000034633 0.000053837 -0.000088574 27 1 -0.000226326 -0.000179450 -0.000098615 28 1 -0.000078801 0.000065066 -0.000055027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502040 RMS 0.000146303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574494 RMS 0.000133301 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 8 9 10 11 12 13 14 15 16 17 18 DE= 1.45D-05 DEPred=-1.02D-04 R=-1.43D-01 Trust test=-1.43D-01 RLast= 2.47D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 -1 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00034 0.00097 0.00598 0.00744 0.01713 Eigenvalues --- 0.01748 0.02001 0.02073 0.02092 0.02112 Eigenvalues --- 0.02120 0.02124 0.02132 0.02138 0.02143 Eigenvalues --- 0.02149 0.02151 0.02153 0.02161 0.02169 Eigenvalues --- 0.02196 0.02282 0.04012 0.05031 0.06368 Eigenvalues --- 0.08390 0.15133 0.15724 0.15909 0.15994 Eigenvalues --- 0.16000 0.16000 0.16004 0.16015 0.16020 Eigenvalues --- 0.16337 0.17025 0.18193 0.21056 0.21954 Eigenvalues --- 0.22003 0.22024 0.22142 0.23388 0.23764 Eigenvalues --- 0.24647 0.25731 0.26617 0.28283 0.29961 Eigenvalues --- 0.31960 0.33063 0.34366 0.35016 0.35179 Eigenvalues --- 0.35190 0.35195 0.35199 0.35209 0.35274 Eigenvalues --- 0.35374 0.35543 0.36584 0.38436 0.41457 Eigenvalues --- 0.41942 0.42148 0.42834 0.45090 0.45635 Eigenvalues --- 0.45703 0.46102 0.46269 0.46497 0.46869 Eigenvalues --- 0.48295 0.54203 0.95577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.37375436D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 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 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45396 0.00000 0.54604 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05025846 RMS(Int)= 0.00074230 Iteration 2 RMS(Cart)= 0.00118580 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93136 0.00006 -0.00054 0.00000 -0.00054 2.93082 R2 2.86073 -0.00032 -0.00163 0.00000 -0.00163 2.85910 R3 2.70442 -0.00014 0.00286 0.00000 0.00286 2.70728 R4 2.06133 -0.00007 -0.00081 0.00000 -0.00081 2.06052 R5 2.82112 0.00012 0.00062 0.00000 0.00062 2.82174 R6 2.30130 -0.00033 -0.00027 0.00000 -0.00027 2.30104 R7 2.64625 0.00014 0.00004 0.00000 0.00004 2.64629 R8 2.64873 -0.00002 -0.00012 0.00000 -0.00012 2.64861 R9 2.62657 0.00001 0.00006 0.00000 0.00006 2.62663 R10 2.04265 -0.00006 0.00001 0.00000 0.00001 2.04266 R11 2.62994 0.00004 0.00003 0.00000 0.00003 2.62997 R12 2.04663 -0.00001 -0.00002 0.00000 -0.00002 2.04660 R13 2.63501 -0.00013 -0.00021 0.00000 -0.00021 2.63480 R14 2.04740 -0.00001 -0.00002 0.00000 -0.00002 2.04737 R15 2.62020 -0.00007 -0.00005 0.00000 -0.00005 2.62015 R16 2.04685 0.00002 0.00003 0.00000 0.00003 2.04688 R17 2.04482 0.00003 0.00001 0.00000 0.00001 2.04483 R18 2.63645 0.00013 0.00010 0.00000 0.00010 2.63655 R19 2.63524 0.00014 0.00128 0.00000 0.00128 2.63652 R20 2.63038 -0.00028 0.00011 0.00000 0.00011 2.63049 R21 2.04979 0.00015 0.00010 0.00000 0.00010 2.04989 R22 2.62925 0.00028 -0.00011 0.00000 -0.00011 2.62914 R23 2.04753 0.00001 -0.00001 0.00000 -0.00001 2.04752 R24 2.63146 -0.00013 0.00024 0.00000 0.00024 2.63170 R25 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R26 2.62876 0.00027 -0.00036 0.00000 -0.00036 2.62840 R27 2.04759 -0.00000 -0.00002 0.00000 -0.00002 2.04757 R28 2.04788 -0.00004 -0.00003 0.00000 -0.00003 2.04785 R29 1.82441 -0.00001 0.00030 0.00000 0.00030 1.82471 A1 1.96917 0.00018 0.00440 0.00000 0.00441 1.97358 A2 1.89833 0.00010 -0.00438 0.00000 -0.00438 1.89394 A3 1.88312 0.00002 0.00284 0.00000 0.00285 1.88597 A4 1.99419 -0.00040 -0.00338 0.00000 -0.00339 1.99080 A5 1.88204 0.00002 0.00084 0.00000 0.00085 1.88289 A6 1.82858 0.00010 -0.00022 0.00000 -0.00022 1.82836 A7 2.06663 0.00057 0.00078 0.00000 0.00078 2.06741 A8 2.09969 -0.00017 0.00064 0.00000 0.00065 2.10034 A9 2.11670 -0.00040 -0.00149 0.00000 -0.00148 2.11522 A10 2.14256 0.00045 0.00137 0.00000 0.00137 2.14393 A11 2.06323 -0.00035 -0.00095 0.00000 -0.00095 2.06228 A12 2.07734 -0.00010 -0.00042 0.00000 -0.00042 2.07692 A13 2.10015 -0.00004 0.00008 0.00000 0.00008 2.10023 A14 2.10420 0.00013 0.00080 0.00000 0.00080 2.10501 A15 2.07875 -0.00009 -0.00088 0.00000 -0.00088 2.07787 A16 2.09670 0.00004 0.00015 0.00000 0.00015 2.09685 A17 2.09016 -0.00002 -0.00009 0.00000 -0.00009 2.09007 A18 2.09633 -0.00002 -0.00006 0.00000 -0.00006 2.09626 A19 2.09421 -0.00000 -0.00018 0.00000 -0.00018 2.09403 A20 2.09408 0.00004 0.00023 0.00000 0.00023 2.09431 A21 2.09490 -0.00004 -0.00006 0.00000 -0.00006 2.09484 A22 2.09361 -0.00001 -0.00007 0.00000 -0.00007 2.09354 A23 2.09587 -0.00000 0.00007 0.00000 0.00007 2.09595 A24 2.09370 0.00001 -0.00000 0.00000 -0.00000 2.09370 A25 2.10436 0.00012 0.00044 0.00000 0.00044 2.10480 A26 2.07297 0.00004 0.00027 0.00000 0.00027 2.07324 A27 2.10585 -0.00016 -0.00070 0.00000 -0.00070 2.10515 A28 2.07916 -0.00022 0.00135 0.00000 0.00136 2.08052 A29 2.13093 0.00001 -0.00162 0.00000 -0.00161 2.12932 A30 2.07299 0.00022 0.00032 0.00000 0.00032 2.07331 A31 2.10854 -0.00013 -0.00027 0.00000 -0.00027 2.10827 A32 2.08818 0.00007 -0.00011 0.00000 -0.00011 2.08807 A33 2.08647 0.00006 0.00037 0.00000 0.00037 2.08684 A34 2.09445 0.00006 -0.00008 0.00000 -0.00008 2.09437 A35 2.09127 -0.00008 -0.00005 0.00000 -0.00005 2.09122 A36 2.09742 0.00001 0.00013 0.00000 0.00013 2.09756 A37 2.08688 0.00006 0.00053 0.00000 0.00053 2.08740 A38 2.09855 -0.00003 -0.00014 0.00000 -0.00014 2.09841 A39 2.09775 -0.00004 -0.00038 0.00000 -0.00038 2.09736 A40 2.09841 -0.00001 -0.00014 0.00000 -0.00014 2.09827 A41 2.09566 0.00001 -0.00001 0.00000 -0.00001 2.09565 A42 2.08911 0.00000 0.00015 0.00000 0.00015 2.08926 A43 2.10507 -0.00021 -0.00035 0.00000 -0.00035 2.10472 A44 2.10397 -0.00013 -0.00084 0.00000 -0.00084 2.10314 A45 2.07413 0.00034 0.00120 0.00000 0.00120 2.07533 A46 1.91734 -0.00040 -0.00359 0.00000 -0.00359 1.91375 D1 2.87524 0.00013 -0.01061 0.00000 -0.01061 2.86463 D2 -0.28532 0.00004 -0.01378 0.00000 -0.01378 -0.29910 D3 -1.17629 -0.00018 -0.01526 0.00000 -0.01526 -1.19155 D4 1.94633 -0.00027 -0.01843 0.00000 -0.01843 1.92791 D5 0.79802 -0.00001 -0.01626 0.00000 -0.01625 0.78177 D6 -2.36254 -0.00010 -0.01943 0.00000 -0.01942 -2.38196 D7 -1.58675 -0.00016 -0.08241 0.00000 -0.08241 -1.66916 D8 1.53913 -0.00007 -0.07581 0.00000 -0.07580 1.46333 D9 2.51607 -0.00012 -0.07729 0.00000 -0.07729 2.43878 D10 -0.64124 -0.00003 -0.07069 0.00000 -0.07069 -0.71192 D11 0.49110 -0.00002 -0.07562 0.00000 -0.07562 0.41547 D12 -2.66621 0.00007 -0.06902 0.00000 -0.06902 -2.73523 D13 -0.96162 -0.00009 -0.05462 0.00000 -0.05462 -1.01624 D14 1.25580 -0.00007 -0.05488 0.00000 -0.05489 1.20091 D15 -2.97160 -0.00020 -0.05580 0.00000 -0.05580 -3.02740 D16 -0.03239 -0.00004 0.00657 0.00000 0.00657 -0.02582 D17 3.12105 -0.00000 0.00625 0.00000 0.00625 3.12730 D18 3.12836 0.00005 0.00974 0.00000 0.00974 3.13810 D19 -0.00138 0.00009 0.00942 0.00000 0.00942 0.00804 D20 -3.12598 0.00003 -0.00067 0.00000 -0.00067 -3.12665 D21 0.02964 0.00002 -0.00100 0.00000 -0.00100 0.02864 D22 0.00368 -0.00001 -0.00035 0.00000 -0.00035 0.00333 D23 -3.12389 -0.00002 -0.00068 0.00000 -0.00068 -3.12457 D24 3.12670 -0.00002 0.00069 0.00000 0.00069 3.12739 D25 -0.01259 -0.00000 0.00090 0.00000 0.00090 -0.01169 D26 -0.00350 0.00002 0.00037 0.00000 0.00037 -0.00312 D27 3.14039 0.00003 0.00059 0.00000 0.00059 3.14098 D28 -0.00136 0.00000 0.00017 0.00000 0.00017 -0.00118 D29 -3.14074 -0.00000 -0.00004 0.00000 -0.00004 -3.14077 D30 3.12641 0.00001 0.00051 0.00000 0.00051 3.12693 D31 -0.01296 0.00001 0.00030 0.00000 0.00030 -0.01266 D32 -0.00121 0.00000 -0.00001 0.00000 -0.00001 -0.00122 D33 3.14093 -0.00000 -0.00008 0.00000 -0.00008 3.14086 D34 3.13816 0.00001 0.00020 0.00000 0.00020 3.13837 D35 -0.00288 0.00000 0.00014 0.00000 0.00014 -0.00274 D36 0.00140 -0.00000 0.00003 0.00000 0.00003 0.00143 D37 -3.14049 -0.00002 -0.00049 0.00000 -0.00049 -3.14098 D38 -3.14075 0.00000 0.00009 0.00000 0.00009 -3.14065 D39 0.00055 -0.00002 -0.00042 0.00000 -0.00042 0.00012 D40 0.00098 -0.00001 -0.00021 0.00000 -0.00021 0.00077 D41 3.14023 -0.00003 -0.00043 0.00000 -0.00043 3.13980 D42 -3.14031 0.00001 0.00031 0.00000 0.00031 -3.14001 D43 -0.00106 -0.00001 0.00009 0.00000 0.00009 -0.00097 D44 3.11902 0.00010 0.00805 0.00000 0.00805 3.12707 D45 -0.02524 0.00006 0.00721 0.00000 0.00720 -0.01804 D46 -0.00739 0.00002 0.00168 0.00000 0.00168 -0.00571 D47 3.13154 -0.00002 0.00083 0.00000 0.00083 3.13237 D48 -3.12379 -0.00008 -0.00879 0.00000 -0.00879 -3.13258 D49 0.02305 -0.00008 -0.01161 0.00000 -0.01161 0.01144 D50 0.00215 0.00000 -0.00220 0.00000 -0.00220 -0.00006 D51 -3.13420 0.00001 -0.00502 0.00000 -0.00502 -3.13923 D52 0.00710 -0.00003 -0.00040 0.00000 -0.00040 0.00669 D53 3.13857 -0.00001 0.00005 0.00000 0.00005 3.13862 D54 -3.13183 0.00001 0.00044 0.00000 0.00044 -3.13139 D55 -0.00035 0.00003 0.00089 0.00000 0.00089 0.00054 D56 -0.00146 0.00003 -0.00038 0.00000 -0.00038 -0.00183 D57 3.13440 0.00002 0.00045 0.00000 0.00045 3.13485 D58 -3.13290 0.00001 -0.00082 0.00000 -0.00082 -3.13372 D59 0.00296 0.00001 -0.00000 0.00000 -0.00000 0.00296 D60 -0.00373 -0.00001 -0.00015 0.00000 -0.00015 -0.00389 D61 3.13914 -0.00003 0.00067 0.00000 0.00067 3.13981 D62 -3.13959 -0.00001 -0.00098 0.00000 -0.00098 -3.14057 D63 0.00328 -0.00002 -0.00015 0.00000 -0.00015 0.00312 D64 0.00339 -0.00001 0.00146 0.00000 0.00146 0.00485 D65 3.13983 -0.00002 0.00423 0.00000 0.00423 -3.13913 D66 -3.13948 0.00001 0.00064 0.00000 0.00064 -3.13884 D67 -0.00304 -0.00000 0.00341 0.00000 0.00341 0.00037 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.199057 0.001800 NO RMS Displacement 0.050332 0.001200 NO Predicted change in Energy=-3.988814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034293 0.191707 -0.005875 2 6 0 0.002788 -0.119874 1.512973 3 6 0 1.321353 -0.091210 2.213127 4 6 0 2.526680 0.174874 1.551776 5 6 0 3.727330 0.171053 2.252053 6 6 0 3.738908 -0.096382 3.617789 7 6 0 2.544030 -0.359735 4.286309 8 6 0 1.345524 -0.356545 3.589156 9 1 0 0.412112 -0.561140 4.096870 10 1 0 2.550920 -0.567540 5.349331 11 1 0 4.676200 -0.099426 4.161188 12 1 0 4.653913 0.378835 1.731288 13 1 0 2.536521 0.398264 0.494229 14 8 0 -1.027106 -0.358186 2.117301 15 6 0 -1.326910 -0.233647 -0.667154 16 6 0 -1.389717 -1.473065 -1.304712 17 6 0 -2.567115 -1.904895 -1.908787 18 6 0 -3.697454 -1.093988 -1.888253 19 6 0 -3.642256 0.147206 -1.259108 20 6 0 -2.465818 0.572066 -0.650777 21 1 0 -2.447321 1.540772 -0.165375 22 1 0 -4.517519 0.785623 -1.239990 23 1 0 -4.614000 -1.423685 -2.362671 24 1 0 -2.597397 -2.869190 -2.401934 25 1 0 -0.509842 -2.106870 -1.333153 26 8 0 0.291256 1.574010 -0.194798 27 1 0 -0.335218 2.124576 0.291799 28 1 0 0.780875 -0.353311 -0.482720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550922 0.000000 3 C 2.615682 1.493202 0.000000 4 C 2.997523 2.541341 1.400357 0.000000 5 C 4.387308 3.808292 2.420541 1.389950 0.000000 6 C 5.239369 4.288285 2.796010 2.410703 1.391723 7 C 5.037329 3.769195 2.421802 2.786356 2.412495 8 C 3.889566 2.483845 1.401586 2.414219 2.781943 9 H 4.195066 2.653071 2.143838 3.389782 3.863952 10 H 5.994832 4.627204 3.402131 3.869520 3.394494 11 H 6.295865 5.371614 3.879433 3.391859 2.149026 12 H 5.003202 4.682876 3.399862 2.144514 1.083017 13 H 2.627138 2.779588 2.161210 1.080929 2.135321 14 O 2.407475 1.217657 2.365528 3.637770 4.785699 15 C 1.512968 2.556168 3.915304 4.465500 5.850717 16 C 2.509107 3.421922 4.651303 5.119902 6.444988 17 C 3.798947 4.636717 5.949775 6.499822 7.825738 18 C 4.314523 5.119476 6.558606 7.223826 8.594759 19 C 3.819682 4.587168 6.062234 6.779204 8.163309 20 C 2.544186 3.354790 4.794220 5.471201 6.851446 21 H 2.769137 3.402592 4.745897 5.436448 6.770997 22 H 4.687759 5.369535 6.839977 7.601823 8.974942 23 H 5.397934 6.167274 7.611954 8.298650 9.665229 24 H 4.656145 5.444832 6.661274 7.152224 8.420501 25 H 2.696529 3.508757 4.471271 4.769658 5.999688 26 O 1.432633 2.422590 3.103572 3.163104 4.445444 27 H 1.978674 2.577416 3.368299 3.685016 4.915602 28 H 1.090378 2.154693 2.761957 2.732396 4.054076 6 7 8 9 10 6 C 0.000000 7 C 1.394276 0.000000 8 C 2.407653 1.386524 0.000000 9 H 3.393094 2.149773 1.082077 0.000000 10 H 2.152101 1.083165 2.143762 2.478547 0.000000 11 H 1.083424 2.151642 3.389208 4.289494 2.479441 12 H 2.149873 3.394882 3.864957 4.946959 4.290505 13 H 3.383348 3.867104 3.400998 4.290990 4.950253 14 O 5.003489 4.178231 2.792084 2.455857 4.826191 15 C 6.636421 6.287835 5.027244 5.082064 7.165692 16 C 7.240792 6.926283 5.716477 5.766740 7.786198 17 C 8.577860 8.178664 6.923403 6.837353 8.981262 18 C 9.306514 8.810248 7.481809 7.279709 9.576114 19 C 8.850144 8.323387 6.974050 6.754714 9.085029 20 C 7.560827 7.095185 5.776303 5.666286 7.903648 21 H 7.433844 6.952913 5.664096 5.546272 7.735591 22 H 9.620007 9.039762 7.681176 7.388985 9.757716 23 H 10.358509 9.827427 8.489933 8.229912 10.561441 24 H 9.169203 8.801377 7.599551 7.524540 9.585659 25 H 6.826841 6.630005 5.543928 5.720527 7.509553 26 O 5.404844 5.375377 4.376852 4.794986 6.358434 27 H 5.709060 5.515250 4.455718 4.717006 6.415287 28 H 5.062622 5.084525 4.110840 4.599111 6.098505 11 12 13 14 15 11 H 0.000000 12 H 2.476620 0.000000 13 H 4.274636 2.452354 0.000000 14 O 6.064003 5.741619 3.988235 0.000000 15 C 7.705078 6.472858 4.083407 2.803316 0.000000 16 C 8.279994 7.012296 4.706741 3.617267 1.395200 17 C 9.621326 8.402905 6.093121 4.579664 2.423393 18 C 10.378005 9.220391 6.838529 4.869972 2.801919 19 C 9.931623 8.821708 6.427636 4.300531 2.419977 20 C 8.637959 7.510135 5.134650 3.255383 1.395189 21 H 8.494348 7.441434 5.155490 3.291453 2.157699 22 H 10.699556 9.649307 7.274410 4.976211 3.398093 23 H 11.429007 10.290956 7.912732 5.837058 3.885348 24 H 10.180932 8.956265 6.739520 5.403188 3.401424 25 H 7.817457 6.498760 4.346878 3.902703 2.149446 26 O 6.403338 4.916404 2.626471 3.288961 2.471680 27 H 6.710638 5.478245 3.356786 3.158366 2.732080 28 H 6.066621 4.520872 2.145131 3.166848 2.119220 16 17 18 19 20 16 C 0.000000 17 C 1.391994 0.000000 18 C 2.410367 1.391280 0.000000 19 C 2.775120 2.406061 1.392635 0.000000 20 C 2.401704 2.779961 2.413298 1.390892 0.000000 21 H 3.391140 3.863477 3.387197 2.136855 1.083674 22 H 3.858627 3.389727 2.150741 1.083525 2.145287 23 H 3.393776 2.151119 1.083433 2.151705 3.395333 24 H 2.147452 1.083502 2.150660 3.390638 3.863431 25 H 1.084757 2.145815 3.390419 3.859840 3.386469 26 O 3.652704 4.817761 5.088793 4.317528 2.968715 27 H 4.074781 5.104956 5.139690 4.153530 2.799678 28 H 2.577012 3.956023 4.751796 4.518560 3.380174 21 22 23 24 25 21 H 0.000000 22 H 2.451687 0.000000 23 H 4.279090 2.480073 0.000000 24 H 4.946967 4.288897 2.481474 0.000000 25 H 4.292182 4.943346 4.286113 2.466032 0.000000 26 O 2.738937 4.983803 6.143890 5.740887 3.935287 27 H 2.238485 4.650894 6.159898 6.108302 4.536088 28 H 3.756262 5.472075 5.812452 4.628796 2.337553 26 27 28 26 O 0.000000 27 H 0.965593 0.000000 28 H 2.009276 2.825857 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 0.481653 -0.745993 0.159895 2 6 0 -0.477923 0.471928 0.195102 3 6 0 -1.939801 0.231495 0.008679 4 6 0 -2.476286 -1.040538 -0.226085 5 6 0 -3.844493 -1.202371 -0.409887 6 6 0 -4.691561 -0.099238 -0.360248 7 6 0 -4.167885 1.171227 -0.124264 8 6 0 -2.803250 1.334383 0.059041 9 1 0 -2.385117 2.315639 0.241225 10 1 0 -4.825590 2.030939 -0.084706 11 1 0 -5.757589 -0.227991 -0.504518 12 1 0 -4.249393 -2.190558 -0.590078 13 1 0 -1.836226 -1.911124 -0.254544 14 8 0 -0.043332 1.591837 0.394158 15 6 0 1.931395 -0.353692 -0.022918 16 6 0 2.482563 -0.362306 -1.304605 17 6 0 3.807801 0.009142 -1.512979 18 6 0 4.601921 0.387390 -0.435037 19 6 0 4.061784 0.393463 0.848571 20 6 0 2.735177 0.028150 1.051645 21 1 0 2.336152 0.042718 2.059076 22 1 0 4.673816 0.685104 1.693786 23 1 0 5.635654 0.671192 -0.592135 24 1 0 4.220447 -0.006006 -2.514713 25 1 0 1.872461 -0.665120 -2.148867 26 8 0 0.236242 -1.552165 1.318470 27 1 0 0.368886 -1.023804 2.115721 28 1 0 0.196637 -1.376606 -0.682730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5874973 0.2525587 0.2457862 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 988.7304335493 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= 1.10D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.49D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.995832 0.091202 0.000855 -0.000472 Ang= 10.47 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= 14999088. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1521 741. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1995 362. Error on total polarization charges = 0.01847 SCF Done: E(RB3LYP) = -691.367947609 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 -0.000072883 -0.000082012 -0.000047999 2 6 -0.000108346 -0.000075993 0.000027358 3 6 -0.000028767 0.000035641 0.000021232 4 6 0.000025856 0.000002800 -0.000017666 5 6 0.000001692 -0.000008983 -0.000015384 6 6 0.000003268 0.000001784 0.000007044 7 6 -0.000001222 0.000011943 0.000005965 8 6 0.000004975 -0.000001797 -0.000046992 9 1 0.000010421 -0.000009526 0.000017544 10 1 0.000003940 -0.000012810 -0.000002060 11 1 -0.000006307 0.000000049 0.000006720 12 1 -0.000005663 0.000008423 -0.000000691 13 1 0.000048350 0.000010987 0.000021216 14 8 -0.000087973 0.000132112 0.000025778 15 6 0.000057822 0.000022145 0.000070261 16 6 0.000033440 -0.000046200 0.000032784 17 6 0.000058895 0.000034208 0.000002291 18 6 -0.000016687 0.000042394 0.000000807 19 6 -0.000043037 -0.000033483 -0.000025392 20 6 0.000050724 -0.000002377 -0.000004487 21 1 -0.000033416 0.000016978 -0.000054654 22 1 -0.000000788 -0.000002826 0.000001208 23 1 -0.000003050 0.000003261 0.000006473 24 1 0.000018813 0.000000963 -0.000001092 25 1 0.000040136 0.000013754 -0.000002740 26 8 0.000054276 -0.000026200 0.000029123 27 1 0.000029785 -0.000068458 -0.000006472 28 1 -0.000034253 0.000033224 -0.000050176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132112 RMS 0.000037183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263340 RMS 0.000054470 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 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.61D-05 DEPred=-3.99D-05 R= 4.03D-01 Trust test= 4.03D-01 RLast= 2.13D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 1 -1 -1 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00022 0.00106 0.00557 0.00771 0.01698 Eigenvalues --- 0.01795 0.01952 0.02079 0.02085 0.02109 Eigenvalues --- 0.02119 0.02123 0.02134 0.02141 0.02145 Eigenvalues --- 0.02148 0.02152 0.02153 0.02166 0.02176 Eigenvalues --- 0.02199 0.02320 0.03920 0.05043 0.06338 Eigenvalues --- 0.08375 0.15238 0.15790 0.15908 0.15994 Eigenvalues --- 0.16000 0.16001 0.16005 0.16016 0.16031 Eigenvalues --- 0.16339 0.17604 0.18617 0.21881 0.21994 Eigenvalues --- 0.22012 0.22068 0.22453 0.23435 0.24199 Eigenvalues --- 0.25009 0.26787 0.26987 0.28589 0.32111 Eigenvalues --- 0.32951 0.33766 0.34512 0.35148 0.35180 Eigenvalues --- 0.35191 0.35198 0.35208 0.35217 0.35278 Eigenvalues --- 0.35384 0.35549 0.36416 0.38076 0.41550 Eigenvalues --- 0.42033 0.42304 0.43148 0.45140 0.45654 Eigenvalues --- 0.45968 0.46258 0.46400 0.46659 0.47408 Eigenvalues --- 0.48605 0.54497 0.95712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.04868433D-05. 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 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 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32264 0.00000 0.00000 0.00000 0.67736 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00988820 RMS(Int)= 0.00003127 Iteration 2 RMS(Cart)= 0.00005176 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93082 -0.00001 -0.00063 0.00000 -0.00063 2.93019 R2 2.85910 -0.00016 0.00040 0.00000 0.00040 2.85950 R3 2.70728 -0.00008 -0.00094 0.00000 -0.00094 2.70634 R4 2.06052 -0.00002 0.00021 0.00000 0.00021 2.06072 R5 2.82174 0.00006 0.00053 0.00000 0.00053 2.82228 R6 2.30104 0.00006 -0.00007 0.00000 -0.00007 2.30097 R7 2.64629 0.00009 0.00017 0.00000 0.00017 2.64646 R8 2.64861 -0.00001 0.00005 0.00000 0.00005 2.64866 R9 2.62663 -0.00003 -0.00015 0.00000 -0.00015 2.62647 R10 2.04266 -0.00001 -0.00000 0.00000 -0.00000 2.04266 R11 2.62997 -0.00002 -0.00002 0.00000 -0.00002 2.62995 R12 2.04660 0.00000 -0.00002 0.00000 -0.00002 2.04659 R13 2.63480 0.00000 -0.00016 0.00000 -0.00016 2.63464 R14 2.04737 -0.00000 -0.00005 0.00000 -0.00005 2.04733 R15 2.62015 0.00003 -0.00009 0.00000 -0.00009 2.62006 R16 2.04688 -0.00000 -0.00003 0.00000 -0.00003 2.04685 R17 2.04483 -0.00000 -0.00005 0.00000 -0.00005 2.04478 R18 2.63655 -0.00005 0.00056 0.00000 0.00056 2.63711 R19 2.63652 0.00003 -0.00036 0.00000 -0.00036 2.63616 R20 2.63049 -0.00005 -0.00067 0.00000 -0.00067 2.62982 R21 2.04989 0.00002 0.00010 0.00000 0.00010 2.05000 R22 2.62914 0.00004 0.00049 0.00000 0.00049 2.62963 R23 2.04752 -0.00000 -0.00002 0.00000 -0.00002 2.04750 R24 2.63170 -0.00003 -0.00059 0.00000 -0.00059 2.63110 R25 2.04739 -0.00000 -0.00006 0.00000 -0.00006 2.04733 R26 2.62840 0.00004 0.00054 0.00000 0.00054 2.62895 R27 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04756 R28 2.04785 -0.00001 -0.00050 0.00000 -0.00050 2.04735 R29 1.82471 -0.00005 -0.00010 0.00000 -0.00010 1.82461 A1 1.97358 0.00005 0.00015 0.00000 0.00015 1.97373 A2 1.89394 -0.00011 0.00111 0.00000 0.00111 1.89505 A3 1.88597 0.00005 -0.00109 0.00000 -0.00109 1.88488 A4 1.99080 0.00012 -0.00088 0.00000 -0.00088 1.98992 A5 1.88289 -0.00010 0.00026 0.00000 0.00026 1.88315 A6 1.82836 -0.00002 0.00041 0.00000 0.00041 1.82878 A7 2.06741 -0.00026 0.00024 0.00000 0.00024 2.06765 A8 2.10034 0.00009 -0.00022 0.00000 -0.00022 2.10011 A9 2.11522 0.00017 -0.00005 0.00000 -0.00005 2.11517 A10 2.14393 -0.00007 0.00050 0.00000 0.00050 2.14442 A11 2.06228 0.00011 -0.00069 0.00000 -0.00069 2.06160 A12 2.07692 -0.00004 0.00019 0.00000 0.00019 2.07711 A13 2.10023 0.00003 -0.00029 0.00000 -0.00029 2.09994 A14 2.10501 0.00003 -0.00051 0.00000 -0.00051 2.10450 A15 2.07787 -0.00007 0.00078 0.00000 0.00078 2.07865 A16 2.09685 -0.00001 0.00012 0.00000 0.00012 2.09696 A17 2.09007 -0.00001 0.00008 0.00000 0.00008 2.09015 A18 2.09626 0.00001 -0.00020 0.00000 -0.00020 2.09607 A19 2.09403 -0.00001 0.00012 0.00000 0.00012 2.09416 A20 2.09431 0.00000 -0.00004 0.00000 -0.00004 2.09427 A21 2.09484 0.00000 -0.00008 0.00000 -0.00008 2.09476 A22 2.09354 0.00002 -0.00007 0.00000 -0.00007 2.09347 A23 2.09595 -0.00002 -0.00005 0.00000 -0.00005 2.09590 A24 2.09370 -0.00000 0.00012 0.00000 0.00012 2.09382 A25 2.10480 -0.00000 -0.00007 0.00000 -0.00007 2.10473 A26 2.07324 0.00003 -0.00015 0.00000 -0.00015 2.07308 A27 2.10515 -0.00002 0.00022 0.00000 0.00022 2.10537 A28 2.08052 -0.00025 -0.00153 0.00000 -0.00153 2.07898 A29 2.12932 0.00022 0.00116 0.00000 0.00116 2.13048 A30 2.07331 0.00003 0.00038 0.00000 0.00038 2.07369 A31 2.10827 -0.00001 -0.00009 0.00000 -0.00009 2.10818 A32 2.08807 -0.00002 -0.00007 0.00000 -0.00007 2.08800 A33 2.08684 0.00004 0.00016 0.00000 0.00016 2.08700 A34 2.09437 0.00002 -0.00004 0.00000 -0.00004 2.09433 A35 2.09122 -0.00002 0.00009 0.00000 0.00009 2.09131 A36 2.09756 0.00001 -0.00005 0.00000 -0.00005 2.09751 A37 2.08740 0.00000 -0.00003 0.00000 -0.00003 2.08737 A38 2.09841 0.00001 -0.00008 0.00000 -0.00008 2.09833 A39 2.09736 -0.00001 0.00011 0.00000 0.00011 2.09747 A40 2.09827 -0.00001 0.00038 0.00000 0.00038 2.09865 A41 2.09565 0.00000 -0.00002 0.00000 -0.00002 2.09563 A42 2.08926 0.00001 -0.00036 0.00000 -0.00036 2.08890 A43 2.10472 -0.00003 -0.00060 0.00000 -0.00060 2.10412 A44 2.10314 0.00006 -0.00045 0.00000 -0.00045 2.10269 A45 2.07533 -0.00004 0.00104 0.00000 0.00104 2.07637 A46 1.91375 -0.00008 -0.00027 0.00000 -0.00027 1.91348 D1 2.86463 -0.00009 -0.00910 0.00000 -0.00910 2.85553 D2 -0.29910 -0.00010 -0.01074 0.00000 -0.01074 -0.30984 D3 -1.19155 0.00002 -0.00927 0.00000 -0.00927 -1.20082 D4 1.92791 0.00001 -0.01091 0.00000 -0.01091 1.91700 D5 0.78177 -0.00003 -0.00879 0.00000 -0.00879 0.77298 D6 -2.38196 -0.00004 -0.01042 0.00000 -0.01042 -2.39238 D7 -1.66916 -0.00003 0.00674 0.00000 0.00674 -1.66242 D8 1.46333 -0.00001 0.00736 0.00000 0.00736 1.47068 D9 2.43878 -0.00002 0.00582 0.00000 0.00582 2.44460 D10 -0.71192 -0.00001 0.00644 0.00000 0.00644 -0.70548 D11 0.41547 -0.00000 0.00564 0.00000 0.00564 0.42112 D12 -2.73523 0.00001 0.00627 0.00000 0.00627 -2.72896 D13 -1.01624 -0.00001 0.02022 0.00000 0.02022 -0.99602 D14 1.20091 0.00006 0.02065 0.00000 0.02065 1.22156 D15 -3.02740 -0.00002 0.02077 0.00000 0.02077 -3.00663 D16 -0.02582 0.00005 0.00697 0.00000 0.00697 -0.01885 D17 3.12730 0.00007 0.00714 0.00000 0.00714 3.13444 D18 3.13810 0.00006 0.00863 0.00000 0.00863 -3.13646 D19 0.00804 0.00008 0.00880 0.00000 0.00880 0.01684 D20 -3.12665 0.00001 -0.00026 0.00000 -0.00027 -3.12691 D21 0.02864 0.00002 0.00080 0.00000 0.00080 0.02944 D22 0.00333 -0.00001 -0.00045 0.00000 -0.00045 0.00288 D23 -3.12457 0.00000 0.00062 0.00000 0.00062 -3.12395 D24 3.12739 -0.00002 -0.00005 0.00000 -0.00005 3.12734 D25 -0.01169 -0.00000 0.00001 0.00000 0.00001 -0.01168 D26 -0.00312 -0.00000 0.00011 0.00000 0.00011 -0.00301 D27 3.14098 0.00002 0.00017 0.00000 0.00017 3.14115 D28 -0.00118 0.00001 0.00054 0.00000 0.00054 -0.00064 D29 -3.14077 0.00001 0.00042 0.00000 0.00042 -3.14036 D30 3.12693 0.00000 -0.00052 0.00000 -0.00052 3.12641 D31 -0.01266 0.00000 -0.00064 0.00000 -0.00064 -0.01331 D32 -0.00122 -0.00000 -0.00029 0.00000 -0.00029 -0.00151 D33 3.14086 -0.00001 -0.00047 0.00000 -0.00047 3.14039 D34 3.13837 -0.00000 -0.00017 0.00000 -0.00017 3.13819 D35 -0.00274 -0.00001 -0.00035 0.00000 -0.00035 -0.00309 D36 0.00143 -0.00001 -0.00004 0.00000 -0.00004 0.00139 D37 -3.14098 -0.00001 -0.00021 0.00000 -0.00021 -3.14119 D38 -3.14065 -0.00000 0.00014 0.00000 0.00014 -3.14051 D39 0.00012 -0.00001 -0.00003 0.00000 -0.00003 0.00010 D40 0.00077 0.00001 0.00013 0.00000 0.00013 0.00090 D41 3.13980 -0.00001 0.00007 0.00000 0.00007 3.13987 D42 -3.14001 0.00002 0.00030 0.00000 0.00030 -3.13971 D43 -0.00097 -0.00000 0.00024 0.00000 0.00024 -0.00074 D44 3.12707 0.00001 0.00113 0.00000 0.00113 3.12820 D45 -0.01804 -0.00001 0.00073 0.00000 0.00073 -0.01731 D46 -0.00571 -0.00000 0.00053 0.00000 0.00053 -0.00518 D47 3.13237 -0.00002 0.00013 0.00000 0.00013 3.13249 D48 -3.13258 0.00001 -0.00036 0.00000 -0.00036 -3.13294 D49 0.01144 0.00001 0.00008 0.00000 0.00008 0.01152 D50 -0.00006 0.00002 0.00025 0.00000 0.00025 0.00019 D51 -3.13923 0.00002 0.00069 0.00000 0.00069 -3.13853 D52 0.00669 -0.00002 -0.00079 0.00000 -0.00079 0.00590 D53 3.13862 -0.00001 -0.00035 0.00000 -0.00035 3.13827 D54 -3.13139 0.00000 -0.00039 0.00000 -0.00039 -3.13178 D55 0.00054 0.00001 0.00005 0.00000 0.00005 0.00059 D56 -0.00183 0.00002 0.00028 0.00000 0.00028 -0.00156 D57 3.13485 0.00001 0.00043 0.00000 0.00043 3.13527 D58 -3.13372 0.00001 -0.00017 0.00000 -0.00017 -3.13389 D59 0.00296 0.00001 -0.00002 0.00000 -0.00002 0.00294 D60 -0.00389 0.00000 0.00049 0.00000 0.00049 -0.00340 D61 3.13981 -0.00000 -0.00035 0.00000 -0.00035 3.13946 D62 -3.14057 0.00001 0.00034 0.00000 0.00034 -3.14023 D63 0.00312 -0.00000 -0.00050 0.00000 -0.00050 0.00263 D64 0.00485 -0.00002 -0.00076 0.00000 -0.00076 0.00409 D65 -3.13913 -0.00002 -0.00120 0.00000 -0.00120 -3.14033 D66 -3.13884 -0.00001 0.00008 0.00000 0.00008 -3.13876 D67 0.00037 -0.00001 -0.00037 0.00000 -0.00036 0.00001 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.036169 0.001800 NO RMS Displacement 0.009887 0.001200 NO Predicted change in Energy=-2.323035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037475 0.200968 -0.004506 2 6 0 0.000698 -0.109070 1.514293 3 6 0 1.320831 -0.087315 2.212343 4 6 0 2.526072 0.178992 1.550740 5 6 0 3.727319 0.168628 2.249767 6 6 0 3.739763 -0.106185 3.614018 7 6 0 2.545134 -0.370071 4.282593 8 6 0 1.345849 -0.360022 3.586941 9 1 0 0.412418 -0.564864 4.094461 10 1 0 2.552908 -0.583781 5.344418 11 1 0 4.677681 -0.114713 4.156225 12 1 0 4.653921 0.376963 1.729278 13 1 0 2.534509 0.408451 0.494482 14 8 0 -1.029682 -0.339046 2.120943 15 6 0 -1.328906 -0.229022 -0.665588 16 6 0 -1.388233 -1.473260 -1.294689 17 6 0 -2.562786 -1.910301 -1.899741 18 6 0 -3.694366 -1.100501 -1.888124 19 6 0 -3.642605 0.144603 -1.267162 20 6 0 -2.468402 0.575658 -0.658214 21 1 0 -2.451549 1.547701 -0.180068 22 1 0 -4.518583 0.782210 -1.255294 23 1 0 -4.608996 -1.434563 -2.363116 24 1 0 -2.590453 -2.877923 -2.386462 25 1 0 -0.507463 -2.106204 -1.315743 26 8 0 0.283217 1.583511 -0.196178 27 1 0 -0.333946 2.132115 0.304232 28 1 0 0.779571 -0.342663 -0.479970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550591 0.000000 3 C 2.615820 1.493485 0.000000 4 C 2.998507 2.542012 1.400445 0.000000 5 C 4.388218 3.808640 2.420350 1.389870 0.000000 6 C 5.239807 4.288293 2.795762 2.410703 1.391710 7 C 5.037377 3.769053 2.421736 2.786549 2.412496 8 C 3.889316 2.483601 1.401612 2.414452 2.781888 9 H 4.194095 2.652268 2.143744 3.389893 3.863868 10 H 5.994740 4.626985 3.402116 3.869695 3.394441 11 H 6.296350 5.371592 3.879159 3.391790 2.148966 12 H 5.004615 4.683474 3.399764 2.144483 1.083006 13 H 2.628144 2.779936 2.160983 1.080927 2.135728 14 O 2.406995 1.217619 2.365721 3.638253 4.785748 15 C 1.513181 2.556192 3.914545 4.465360 5.850027 16 C 2.508418 3.417679 4.643183 5.113530 6.436446 17 C 3.798233 4.633736 5.942641 6.493646 7.817018 18 C 4.314475 5.119852 6.556872 7.221962 8.591521 19 C 3.820267 4.590697 6.066006 6.781912 8.166097 20 C 2.545021 3.359329 4.799782 5.475545 6.856309 21 H 2.769886 3.410171 4.756864 5.444793 6.781176 22 H 4.688565 5.374839 6.846848 7.606895 8.980914 23 H 5.397852 6.167699 7.610042 8.296446 9.661420 24 H 4.655211 5.440268 6.650913 7.143187 8.407755 25 H 2.695046 3.500839 4.457124 4.758275 5.985073 26 O 1.432134 2.422882 3.109545 3.170929 4.454927 27 H 1.978015 2.568880 3.362297 3.680784 4.912663 28 H 1.090488 2.153670 2.758026 2.728767 4.049950 6 7 8 9 10 6 C 0.000000 7 C 1.394190 0.000000 8 C 2.407486 1.386477 0.000000 9 H 3.392999 2.149841 1.082050 0.000000 10 H 2.151978 1.083147 2.143779 2.478800 0.000000 11 H 1.083398 2.151495 3.389006 4.289396 2.479211 12 H 2.149735 3.394768 3.864892 4.946865 4.290282 13 H 3.383636 3.867298 3.400995 4.290742 4.950429 14 O 5.003110 4.177679 2.791548 2.454673 4.825520 15 C 6.634871 6.285902 5.025482 5.079671 7.163415 16 C 7.229153 6.913355 5.704807 5.754170 7.771842 17 C 8.566125 8.166052 6.912631 6.825870 8.967041 18 C 9.302070 8.805830 7.478530 7.276257 9.571056 19 C 8.853709 8.327832 6.978655 6.759701 9.089990 20 C 7.566914 7.102219 5.783195 5.673432 7.911350 21 H 7.447333 6.968503 5.678908 5.562089 7.752919 22 H 9.628069 9.049422 7.690480 7.399274 9.768732 23 H 10.353381 9.822431 8.486341 8.226255 10.555699 24 H 9.152046 8.782931 7.583920 7.507986 9.564715 25 H 6.807463 6.608621 5.524511 5.700194 7.486080 26 O 5.414829 5.384434 4.383890 4.800187 6.367641 27 H 5.706117 5.511568 4.450689 4.711326 6.411981 28 H 5.057607 5.079366 4.106182 4.594518 6.093140 11 12 13 14 15 11 H 0.000000 12 H 2.476365 0.000000 13 H 4.274956 2.453083 0.000000 14 O 6.063555 5.741900 3.988432 0.000000 15 C 7.703378 6.472775 4.083884 2.804709 0.000000 16 C 8.267614 7.005379 4.704241 3.616842 1.395499 17 C 9.608497 8.395368 6.090265 4.580955 2.423282 18 C 10.372903 9.217505 6.837590 4.873702 2.801691 19 C 9.935166 8.824113 6.428821 4.305873 2.419647 20 C 8.644185 7.514458 5.136710 3.260416 1.394996 21 H 8.508406 7.450096 5.158846 3.297904 2.157036 22 H 10.707954 9.654362 7.276505 4.982832 3.397703 23 H 11.423054 10.287416 7.911525 5.841098 3.885089 24 H 10.162080 8.945086 6.735380 5.403574 3.401410 25 H 7.797063 6.486768 4.342119 3.899535 2.149716 26 O 6.413945 4.926072 2.631747 3.284658 2.470741 27 H 6.708390 5.476324 3.351902 3.145016 2.739610 28 H 6.061479 4.517656 2.143254 3.168306 2.119680 16 17 18 19 20 16 C 0.000000 17 C 1.391641 0.000000 18 C 2.410262 1.391541 0.000000 19 C 2.774964 2.405992 1.392320 0.000000 20 C 2.402067 2.780340 2.413540 1.391179 0.000000 21 H 3.391051 3.863603 3.387480 2.137539 1.083410 22 H 3.858469 3.389701 2.150443 1.083523 2.145323 23 H 3.393574 2.151283 1.083403 2.151462 3.395559 24 H 2.147180 1.083493 2.150860 3.390505 3.863801 25 H 1.084812 2.145643 3.390488 3.859741 3.386739 26 O 3.652988 4.817529 5.088003 4.316195 2.966590 27 H 4.082499 5.115306 5.152539 4.167338 2.811541 28 H 2.577090 3.955324 4.751140 4.518046 3.380002 21 22 23 24 25 21 H 0.000000 22 H 2.452492 0.000000 23 H 4.279506 2.479824 0.000000 24 H 4.947082 4.288800 2.481602 0.000000 25 H 4.291882 4.943245 4.286101 2.465936 0.000000 26 O 2.735049 4.982077 6.143137 5.741056 3.936064 27 H 2.249517 4.665356 6.173490 6.118182 4.540680 28 H 3.755470 5.471463 5.811638 4.628102 2.337745 26 27 28 26 O 0.000000 27 H 0.965540 0.000000 28 H 2.009242 2.824787 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 0.482089 -0.748568 0.156627 2 6 0 -0.478272 0.467572 0.211765 3 6 0 -1.939652 0.230106 0.015614 4 6 0 -2.476248 -1.038479 -0.237373 5 6 0 -3.843764 -1.196350 -0.428993 6 6 0 -4.689817 -0.092926 -0.369776 7 6 0 -4.166007 1.173947 -0.115963 8 6 0 -2.802107 1.333324 0.075588 9 1 0 -2.383571 2.311691 0.271691 10 1 0 -4.823046 2.033781 -0.069155 11 1 0 -5.755265 -0.218689 -0.520632 12 1 0 -4.249142 -2.181726 -0.622913 13 1 0 -1.836517 -1.909045 -0.272907 14 8 0 -0.045169 1.583356 0.435473 15 6 0 1.931058 -0.352581 -0.026121 16 6 0 2.473573 -0.336207 -1.311743 17 6 0 3.797518 0.037719 -1.521543 18 6 0 4.599204 0.394368 -0.441503 19 6 0 4.067589 0.375929 0.845199 20 6 0 2.741947 0.007251 1.050446 21 1 0 2.349301 0.001269 2.060184 22 1 0 4.685512 0.650279 1.691914 23 1 0 5.632072 0.680441 -0.599949 24 1 0 4.203561 0.041868 -2.526067 25 1 0 1.857351 -0.621759 -2.157644 26 8 0 0.242992 -1.571178 1.304299 27 1 0 0.360600 -1.049025 2.107911 28 1 0 0.193899 -1.367136 -0.693953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5829690 0.2526004 0.2459697 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 988.7029232285 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= 503 1.00D-06 EigRej= 5.52D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999970 -0.007727 -0.000374 -0.000029 Ang= -0.89 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= 14851875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 495. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 501 495. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2207. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2225 2200. Error on total polarization charges = 0.01846 SCF Done: E(RB3LYP) = -691.367954342 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 -0.000106169 -0.000350160 -0.000239603 2 6 0.000057678 0.000218223 0.000146849 3 6 -0.000163991 -0.000090035 0.000016676 4 6 -0.000201374 0.000031793 0.000028503 5 6 0.000083151 0.000013409 -0.000048519 6 6 0.000042646 -0.000003646 -0.000004791 7 6 -0.000022570 -0.000007148 0.000035649 8 6 0.000016832 0.000038301 -0.000093510 9 1 0.000005211 -0.000018957 0.000037138 10 1 -0.000004037 -0.000013978 0.000010473 11 1 0.000012083 0.000008663 0.000009280 12 1 -0.000003975 0.000014175 -0.000016367 13 1 0.000115763 -0.000002074 -0.000008016 14 8 -0.000120338 0.000033507 0.000027362 15 6 0.000298358 -0.000285821 0.000046712 16 6 0.000092031 0.000134698 0.000110537 17 6 -0.000183956 -0.000005729 -0.000013913 18 6 0.000098787 -0.000150111 -0.000047014 19 6 0.000020570 0.000240186 0.000078024 20 6 0.000022075 -0.000240541 -0.000092193 21 1 -0.000072149 0.000159966 0.000006181 22 1 -0.000022926 -0.000007940 0.000006303 23 1 -0.000018252 0.000003574 -0.000010066 24 1 0.000009929 -0.000005703 -0.000014377 25 1 0.000014133 0.000035864 -0.000011840 26 8 0.000222373 0.000145060 0.000252092 27 1 -0.000039397 0.000029488 -0.000059181 28 1 -0.000152486 0.000074938 -0.000152389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350160 RMS 0.000111005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311101 RMS 0.000076629 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.73D-06 DEPred=-2.32D-06 R= 2.90D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 8.4090D-02 1.4631D-01 Trust test= 2.90D+00 RLast= 4.88D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 -1 1 -1 -1 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00000 0.00101 0.00552 0.00736 0.01457 Eigenvalues --- 0.01814 0.01840 0.02065 0.02080 0.02096 Eigenvalues --- 0.02119 0.02123 0.02134 0.02142 0.02145 Eigenvalues --- 0.02147 0.02151 0.02153 0.02163 0.02168 Eigenvalues --- 0.02197 0.02346 0.03794 0.05035 0.06325 Eigenvalues --- 0.08380 0.14345 0.15749 0.15815 0.15994 Eigenvalues --- 0.15999 0.16001 0.16004 0.16018 0.16037 Eigenvalues --- 0.16104 0.17751 0.18317 0.20914 0.21978 Eigenvalues --- 0.22013 0.22066 0.22182 0.23199 0.24092 Eigenvalues --- 0.24706 0.25461 0.26432 0.28525 0.31006 Eigenvalues --- 0.32671 0.33268 0.34274 0.34914 0.35181 Eigenvalues --- 0.35183 0.35192 0.35198 0.35211 0.35303 Eigenvalues --- 0.35365 0.35488 0.35600 0.36737 0.41520 Eigenvalues --- 0.41895 0.42301 0.42787 0.45110 0.45556 Eigenvalues --- 0.45661 0.46141 0.46278 0.46679 0.47553 Eigenvalues --- 0.48855 0.53964 0.94938 Eigenvalue 1 is 2.20D-07 Eigenvector: D18 D16 D19 D4 D6 1 0.33490 0.32123 0.29932 -0.29724 -0.29682 D17 D3 D5 D2 D1 1 0.28564 -0.28381 -0.28339 -0.27698 -0.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.33146925D-04. 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 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 0.00000 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.11837384 RMS(Int)= 0.00492372 Iteration 2 RMS(Cart)= 0.01819159 RMS(Int)= 0.00007049 Iteration 3 RMS(Cart)= 0.00013998 RMS(Int)= 0.00004930 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93019 0.00006 -0.00184 0.00044 -0.00140 2.92879 R2 2.85950 -0.00021 -0.00194 -0.00892 -0.01086 2.84863 R3 2.70634 0.00018 0.00302 0.01568 0.01870 2.72504 R4 2.06072 -0.00009 -0.00095 -0.00475 -0.00571 2.05502 R5 2.82228 -0.00011 0.00183 -0.00461 -0.00279 2.81949 R6 2.30097 0.00011 -0.00053 0.00045 -0.00008 2.30088 R7 2.64646 0.00002 0.00032 0.00039 0.00071 2.64717 R8 2.64866 -0.00003 -0.00011 -0.00188 -0.00199 2.64667 R9 2.62647 0.00002 -0.00014 0.00043 0.00029 2.62676 R10 2.04266 0.00001 0.00001 0.00064 0.00065 2.04331 R11 2.62995 0.00001 0.00001 -0.00007 -0.00006 2.62989 R12 2.04659 0.00001 -0.00006 0.00011 0.00004 2.04663 R13 2.63464 0.00007 -0.00059 0.00172 0.00113 2.63576 R14 2.04733 0.00002 -0.00011 0.00033 0.00022 2.04754 R15 2.62006 0.00007 -0.00022 0.00203 0.00180 2.62186 R16 2.04685 0.00001 -0.00000 0.00001 0.00001 2.04686 R17 2.04478 0.00001 -0.00007 0.00013 0.00006 2.04484 R18 2.63711 -0.00014 0.00104 -0.00261 -0.00156 2.63555 R19 2.63616 0.00005 0.00144 -0.00249 -0.00104 2.63512 R20 2.62982 0.00014 -0.00088 0.00281 0.00192 2.63174 R21 2.05000 -0.00001 0.00032 -0.00205 -0.00173 2.04827 R22 2.62963 -0.00006 0.00060 -0.00059 0.00001 2.62964 R23 2.04750 0.00001 -0.00004 0.00003 -0.00001 2.04749 R24 2.63110 0.00012 -0.00056 0.00207 0.00151 2.63262 R25 2.04733 0.00002 -0.00009 0.00044 0.00036 2.04769 R26 2.62895 -0.00007 0.00029 -0.00183 -0.00154 2.62741 R27 2.04756 0.00002 -0.00005 0.00055 0.00051 2.04807 R28 2.04735 0.00015 -0.00083 0.00219 0.00135 2.04870 R29 1.82461 0.00002 0.00031 0.00226 0.00257 1.82718 A1 1.97373 -0.00001 0.00718 0.00480 0.01184 1.98557 A2 1.89505 -0.00030 -0.00516 -0.02699 -0.03205 1.86301 A3 1.88488 0.00019 0.00277 0.02211 0.02488 1.90976 A4 1.98992 0.00031 -0.00672 0.01020 0.00348 1.99340 A5 1.88315 -0.00017 0.00175 -0.01194 -0.01041 1.87274 A6 1.82878 -0.00002 0.00031 0.00324 0.00374 1.83252 A7 2.06765 -0.00027 0.00160 -0.01331 -0.01173 2.05592 A8 2.10011 0.00009 0.00067 0.00255 0.00320 2.10332 A9 2.11517 0.00018 -0.00241 0.01075 0.00832 2.12350 A10 2.14442 -0.00020 0.00294 -0.01041 -0.00754 2.13689 A11 2.06160 0.00024 -0.00257 0.01329 0.01065 2.07225 A12 2.07711 -0.00004 -0.00036 -0.00268 -0.00308 2.07403 A13 2.09994 0.00008 -0.00033 0.00448 0.00416 2.10411 A14 2.10450 0.00008 0.00047 0.00826 0.00872 2.11322 A15 2.07865 -0.00015 -0.00016 -0.01274 -0.01289 2.06576 A16 2.09696 -0.00003 0.00042 -0.00208 -0.00167 2.09529 A17 2.09015 -0.00001 -0.00001 -0.00027 -0.00028 2.08987 A18 2.09607 0.00004 -0.00041 0.00235 0.00195 2.09802 A19 2.09416 -0.00002 -0.00008 -0.00156 -0.00166 2.09250 A20 2.09427 0.00001 0.00030 0.00030 0.00061 2.09488 A21 2.09476 0.00002 -0.00022 0.00125 0.00105 2.09581 A22 2.09347 0.00002 -0.00022 0.00201 0.00177 2.09524 A23 2.09590 -0.00001 0.00004 -0.00103 -0.00099 2.09491 A24 2.09382 -0.00001 0.00019 -0.00098 -0.00079 2.09303 A25 2.10473 -0.00000 0.00058 -0.00019 0.00037 2.10510 A26 2.07308 0.00004 0.00018 0.00461 0.00476 2.07785 A27 2.10537 -0.00004 -0.00076 -0.00445 -0.00523 2.10014 A28 2.07898 0.00003 -0.00027 0.00508 0.00477 2.08376 A29 2.13048 -0.00001 -0.00072 -0.00396 -0.00471 2.12577 A30 2.07369 -0.00002 0.00111 -0.00112 -0.00004 2.07365 A31 2.10818 0.00000 -0.00057 0.00005 -0.00051 2.10767 A32 2.08800 -0.00003 -0.00028 -0.00326 -0.00355 2.08445 A33 2.08700 0.00003 0.00085 0.00320 0.00404 2.09104 A34 2.09433 0.00000 -0.00019 -0.00040 -0.00060 2.09373 A35 2.09131 -0.00001 0.00006 0.00082 0.00087 2.09217 A36 2.09751 0.00000 0.00014 -0.00050 -0.00038 2.09713 A37 2.08737 -0.00000 0.00078 0.00031 0.00109 2.08846 A38 2.09833 0.00001 -0.00034 0.00060 0.00027 2.09860 A39 2.09747 -0.00001 -0.00043 -0.00093 -0.00136 2.09611 A40 2.09865 -0.00006 0.00039 -0.00282 -0.00244 2.09622 A41 2.09563 0.00001 -0.00005 0.00082 0.00076 2.09638 A42 2.08890 0.00004 -0.00033 0.00199 0.00165 2.09055 A43 2.10412 0.00007 -0.00150 0.00391 0.00242 2.10654 A44 2.10269 0.00006 -0.00202 -0.00256 -0.00460 2.09809 A45 2.07637 -0.00013 0.00353 -0.00138 0.00213 2.07850 A46 1.91348 0.00004 -0.00609 0.00892 0.00284 1.91631 D1 2.85553 -0.00011 -0.03105 -0.13118 -0.16212 2.69341 D2 -0.30984 -0.00008 -0.03862 -0.13154 -0.17005 -0.47989 D3 -1.20082 0.00006 -0.03863 -0.13558 -0.17412 -1.37494 D4 1.91700 0.00008 -0.04621 -0.13594 -0.18205 1.73495 D5 0.77298 -0.00002 -0.03944 -0.13406 -0.17371 0.59927 D6 -2.39238 0.00000 -0.04701 -0.13442 -0.18164 -2.57402 D7 -1.66242 -0.00009 -0.11919 0.01393 -0.10524 -1.76767 D8 1.47068 -0.00009 -0.10781 0.01439 -0.09341 1.37728 D9 2.44460 0.00007 -0.11258 0.03850 -0.07404 2.37056 D10 -0.70548 0.00007 -0.10120 0.03896 -0.06220 -0.76769 D11 0.42112 0.00003 -0.11023 0.03642 -0.07386 0.34726 D12 -2.72896 0.00003 -0.09885 0.03688 -0.06202 -2.79098 D13 -0.99602 -0.00001 -0.05417 0.02637 -0.02785 -1.02387 D14 1.22156 -0.00003 -0.05392 0.01858 -0.03526 1.18631 D15 -3.00663 -0.00008 -0.05518 0.01155 -0.04368 -3.05032 D16 -0.01885 0.00007 0.02132 0.17617 0.19750 0.17865 D17 3.13444 0.00007 0.02110 0.15679 0.17787 -2.97088 D18 -3.13646 0.00005 0.02893 0.17665 0.20560 -2.93086 D19 0.01684 0.00005 0.02870 0.15727 0.18597 0.20280 D20 -3.12691 -0.00001 -0.00147 -0.02070 -0.02206 3.13421 D21 0.02944 -0.00001 -0.00032 -0.02111 -0.02133 0.00811 D22 0.00288 -0.00000 -0.00126 -0.00106 -0.00232 0.00056 D23 -3.12395 -0.00000 -0.00010 -0.00146 -0.00159 -3.12554 D24 3.12734 -0.00001 0.00101 0.00875 0.00984 3.13718 D25 -0.01168 0.00001 0.00144 0.02041 0.02195 0.01026 D26 -0.00301 -0.00001 0.00076 -0.00980 -0.00904 -0.01205 D27 3.14115 0.00001 0.00119 0.00186 0.00307 -3.13897 D28 -0.00064 0.00001 0.00113 0.00808 0.00923 0.00858 D29 -3.14036 0.00001 0.00059 0.00730 0.00790 -3.13246 D30 3.12641 0.00001 -0.00001 0.00866 0.00869 3.13510 D31 -0.01331 0.00001 -0.00054 0.00787 0.00736 -0.00594 D32 -0.00151 -0.00000 -0.00048 -0.00434 -0.00482 -0.00634 D33 3.14039 -0.00000 -0.00086 -0.00269 -0.00355 3.13684 D34 3.13819 -0.00000 0.00005 -0.00355 -0.00349 3.13470 D35 -0.00309 -0.00000 -0.00033 -0.00191 -0.00222 -0.00531 D36 0.00139 -0.00001 -0.00001 -0.00648 -0.00648 -0.00509 D37 -3.14119 -0.00001 -0.00109 -0.00764 -0.00871 3.13329 D38 -3.14051 -0.00001 0.00037 -0.00812 -0.00775 3.13492 D39 0.00010 -0.00001 -0.00071 -0.00929 -0.00998 -0.00989 D40 0.00090 0.00001 -0.00013 0.01360 0.01348 0.01438 D41 3.13987 -0.00001 -0.00057 0.00174 0.00124 3.14111 D42 -3.13971 0.00002 0.00095 0.01477 0.01571 -3.12400 D43 -0.00074 -0.00000 0.00051 0.00291 0.00347 0.00273 D44 3.12820 -0.00001 0.01446 -0.00988 0.00460 3.13280 D45 -0.01731 -0.00002 0.01250 -0.01232 0.00021 -0.01710 D46 -0.00518 -0.00001 0.00347 -0.01031 -0.00685 -0.01204 D47 3.13249 -0.00002 0.00151 -0.01275 -0.01125 3.12125 D48 -3.13294 0.00001 -0.01442 0.00272 -0.01166 3.13859 D49 0.01152 0.00002 -0.01816 0.01499 -0.00315 0.00837 D50 0.00019 0.00001 -0.00308 0.00321 0.00013 0.00032 D51 -3.13853 0.00002 -0.00682 0.01548 0.00864 -3.12989 D52 0.00590 0.00001 -0.00188 0.00969 0.00782 0.01372 D53 3.13827 -0.00001 -0.00048 -0.00102 -0.00149 3.13678 D54 -3.13178 0.00002 0.00008 0.01215 0.01225 -3.11953 D55 0.00059 0.00000 0.00148 0.00144 0.00293 0.00352 D56 -0.00156 0.00000 -0.00016 -0.00183 -0.00199 -0.00354 D57 3.13527 -0.00000 0.00138 -0.00400 -0.00261 3.13266 D58 -3.13389 0.00001 -0.00157 0.00891 0.00735 -3.12655 D59 0.00294 0.00001 -0.00003 0.00675 0.00672 0.00966 D60 -0.00340 -0.00000 0.00053 -0.00519 -0.00466 -0.00806 D61 3.13946 0.00000 0.00051 0.00277 0.00328 -3.14044 D62 -3.14023 -0.00000 -0.00100 -0.00303 -0.00404 3.13892 D63 0.00263 0.00001 -0.00103 0.00493 0.00390 0.00653 D64 0.00409 -0.00000 0.00111 0.00450 0.00561 0.00970 D65 -3.14033 -0.00001 0.00477 -0.00759 -0.00282 3.14004 D66 -3.13876 -0.00001 0.00113 -0.00343 -0.00230 -3.14106 D67 0.00001 -0.00002 0.00480 -0.01552 -0.01073 -0.01072 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.861482 0.001800 NO RMS Displacement 0.118676 0.001200 NO Predicted change in Energy=-1.033307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048415 0.269913 0.008517 2 6 0 -0.035745 0.110401 1.550085 3 6 0 1.288884 -0.007790 2.226460 4 6 0 2.497307 0.228320 1.558424 5 6 0 3.709444 0.115408 2.229346 6 6 0 3.731135 -0.244733 3.573443 7 6 0 2.534231 -0.484788 4.248145 8 6 0 1.323788 -0.358800 3.581871 9 1 0 0.392540 -0.544384 4.100756 10 1 0 2.548859 -0.772724 5.292219 11 1 0 4.676435 -0.336935 4.094888 12 1 0 4.635423 0.309215 1.702135 13 1 0 2.512006 0.515749 0.516160 14 8 0 -1.077207 0.116831 2.180803 15 6 0 -1.317590 -0.217965 -0.642268 16 6 0 -1.330836 -1.464733 -1.267174 17 6 0 -2.490482 -1.947935 -1.868201 18 6 0 -3.648841 -1.176847 -1.863476 19 6 0 -3.641266 0.074886 -1.252010 20 6 0 -2.484238 0.545853 -0.641613 21 1 0 -2.496339 1.522899 -0.171970 22 1 0 -4.539587 0.681138 -1.243079 23 1 0 -4.551344 -1.544856 -2.337003 24 1 0 -2.483394 -2.916604 -2.353562 25 1 0 -0.424389 -2.058579 -1.290218 26 8 0 0.265935 1.649641 -0.268938 27 1 0 -0.383782 2.225515 0.156661 28 1 0 0.773908 -0.297800 -0.420520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549851 0.000000 3 C 2.604757 1.492010 0.000000 4 C 2.980711 2.535808 1.400823 0.000000 5 C 4.367775 3.806292 2.423695 1.390022 0.000000 6 C 5.220972 4.290627 2.799123 2.409649 1.391679 7 C 5.021362 3.773400 2.421905 2.782891 2.411828 8 C 3.879057 2.489304 1.400559 2.411678 2.783084 9 H 4.195705 2.667976 2.145775 3.389773 3.865146 10 H 5.979167 4.632889 3.401697 3.866002 3.393661 11 H 6.276217 5.374084 3.882636 3.391425 2.149403 12 H 4.980785 4.677869 3.402166 2.144467 1.083028 13 H 2.621811 2.779270 2.166852 1.081271 2.128177 14 O 2.408459 1.217576 2.369811 3.630004 4.786898 15 C 1.507432 2.560734 3.881685 4.426697 5.798998 16 C 2.506190 3.477823 4.603379 5.050258 6.334581 17 C 3.795341 4.684780 5.900341 6.430854 7.712740 18 C 4.308195 5.134576 6.517316 7.173495 8.518537 19 C 3.812551 4.566485 6.034316 6.753085 8.133537 20 C 2.536148 3.314857 4.771668 5.454977 6.840276 21 H 2.755881 3.318907 4.735334 5.441203 6.801404 22 H 4.680409 5.330300 6.817874 7.587578 8.967960 23 H 5.391774 6.183847 7.569415 8.246332 9.583770 24 H 4.654292 5.512912 6.608168 7.071178 8.279335 25 H 2.692572 3.594835 4.416793 4.677710 5.848258 26 O 1.442029 2.401899 3.165520 3.215342 4.522505 27 H 1.989672 2.556652 3.474123 3.775500 5.050057 28 H 1.087468 2.169205 2.712159 2.676401 3.976166 6 7 8 9 10 6 C 0.000000 7 C 1.394786 0.000000 8 C 2.410062 1.387431 0.000000 9 H 3.393238 2.147583 1.082084 0.000000 10 H 2.151916 1.083150 2.144160 2.474153 0.000000 11 H 1.083513 2.152763 3.391741 4.288919 2.479939 12 H 2.150904 3.395234 3.866081 4.948138 4.291043 13 H 3.378104 3.863843 3.402247 4.297132 4.946945 14 O 5.018996 4.204560 2.820282 2.506707 4.860100 15 C 6.577427 6.230879 4.983980 5.052462 7.104599 16 C 7.109396 6.805716 5.637673 5.712420 7.652225 17 C 8.439247 8.049735 6.839393 6.775708 8.834461 18 C 9.213738 8.721309 7.419437 7.232208 9.475166 19 C 8.816997 8.288649 6.943072 6.731062 9.047819 20 C 7.551329 7.082159 5.758235 5.652834 7.891836 21 H 7.478908 6.991055 5.676749 5.556570 7.783397 22 H 9.615662 9.030605 7.664254 7.374575 9.750380 23 H 10.257833 9.731048 8.423597 8.178489 10.450555 24 H 8.993811 8.641343 7.501090 7.453633 9.400945 25 H 6.649331 6.473307 5.448176 5.658865 7.336355 26 O 5.510005 5.486802 4.470081 4.891217 6.481209 27 H 5.891440 5.709709 4.618067 4.881691 6.630519 28 H 4.969883 4.993008 4.040448 4.544027 6.000949 11 12 13 14 15 11 H 0.000000 12 H 2.478802 0.000000 13 H 4.268386 2.440921 0.000000 14 O 6.080627 5.735876 3.976509 0.000000 15 C 7.640886 6.419697 4.067689 2.852999 0.000000 16 C 8.130864 6.896371 4.676540 3.801870 1.394673 17 C 9.461420 8.283752 6.064636 4.759731 2.423095 18 C 10.272185 9.140623 6.817887 4.964182 2.800988 19 C 9.896619 8.791215 6.417441 4.284899 2.420128 20 C 8.630701 7.499248 5.128723 3.182739 1.394448 21 H 8.550658 7.473107 5.154745 3.086504 2.154352 22 H 10.698852 9.643310 7.269611 4.901988 3.398621 23 H 11.312834 10.205337 7.891612 5.936447 3.884576 24 H 9.974986 8.805234 6.705995 5.633787 3.401511 25 H 7.614580 6.337375 4.302625 4.148080 2.146045 26 O 6.514751 4.977378 2.635702 3.186655 2.476869 27 H 6.905185 5.590449 3.382030 3.004087 2.735119 28 H 5.968262 4.448081 2.135466 3.219538 2.104735 16 17 18 19 20 16 C 0.000000 17 C 1.392658 0.000000 18 C 2.410726 1.391544 0.000000 19 C 2.776463 2.407448 1.393121 0.000000 20 C 2.400858 2.779126 2.411835 1.390363 0.000000 21 H 3.388777 3.863150 3.387932 2.138711 1.084126 22 H 3.860237 3.391407 2.151844 1.083790 2.145816 23 H 3.394499 2.151604 1.083591 2.151515 3.393868 24 H 2.148618 1.083486 2.150629 3.391622 3.862561 25 H 1.083896 2.148266 3.391632 3.860238 3.383302 26 O 3.639434 4.806042 5.084984 4.325796 2.986752 27 H 4.067204 5.094697 5.130071 4.149790 2.805427 28 H 2.551177 3.933824 4.734507 4.508219 3.372855 21 22 23 24 25 21 H 0.000000 22 H 2.455748 0.000000 23 H 4.280366 2.480294 0.000000 24 H 4.946584 4.290087 2.481609 0.000000 25 H 4.286075 4.943999 4.288523 2.471115 0.000000 26 O 2.766880 4.997999 6.139046 5.723204 3.907743 27 H 2.250459 4.649203 6.148384 6.095160 4.522009 28 H 3.751165 5.465177 5.795375 4.604867 2.300572 26 27 28 26 O 0.000000 27 H 0.966901 0.000000 28 H 2.018302 2.835578 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 0.480436 -0.712795 0.308905 2 6 0 -0.487560 0.497301 0.335129 3 6 0 -1.928395 0.242146 0.043607 4 6 0 -2.460300 -1.051009 -0.040842 5 6 0 -3.811136 -1.243564 -0.306035 6 6 0 -4.646344 -0.147485 -0.500481 7 6 0 -4.127237 1.144679 -0.421313 8 6 0 -2.781644 1.336974 -0.143164 9 1 0 -2.374027 2.337427 -0.081133 10 1 0 -4.773667 1.999193 -0.579894 11 1 0 -5.698370 -0.298129 -0.711544 12 1 0 -4.210071 -2.248991 -0.360030 13 1 0 -1.837645 -1.921732 0.111767 14 8 0 -0.079918 1.608972 0.618866 15 6 0 1.908947 -0.341471 0.002595 16 6 0 2.408578 -0.545805 -1.283379 17 6 0 3.720723 -0.203415 -1.600463 18 6 0 4.553962 0.334211 -0.624211 19 6 0 4.066794 0.530587 0.666095 20 6 0 2.751716 0.199595 0.972890 21 1 0 2.390191 0.357888 1.982629 22 1 0 4.709028 0.949793 1.431864 23 1 0 5.578163 0.594521 -0.863837 24 1 0 4.095374 -0.372545 -2.602947 25 1 0 1.767991 -0.983414 -2.040331 26 8 0 0.305845 -1.411566 1.558178 27 1 0 0.495902 -0.816052 2.295836 28 1 0 0.158465 -1.416915 -0.454728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5007608 0.2545777 0.2499410 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 988.7718559953 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= 1.12D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.70D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997907 0.064609 -0.002389 -0.000850 Ang= 7.41 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= 15012507. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 151. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1828 497. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 151. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2172 926. Error on total polarization charges = 0.01841 SCF Done: E(RB3LYP) = -691.367712024 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 -0.000420135 0.004004988 0.000211144 2 6 0.001576476 -0.001793385 -0.000820643 3 6 0.000831275 0.001159241 -0.000091159 4 6 0.001668575 -0.000630429 -0.000987992 5 6 -0.000655874 -0.000039367 0.000771439 6 6 -0.000506284 0.000156724 0.000290662 7 6 0.000299734 0.000007490 -0.000279715 8 6 -0.000079237 -0.000739120 0.000811420 9 1 -0.000382964 0.000241783 -0.000165100 10 1 -0.000094198 0.000190799 0.000050908 11 1 -0.000124341 -0.000184355 0.000027432 12 1 -0.000050816 -0.000042531 0.000036348 13 1 -0.001262638 0.000256639 0.000199341 14 8 0.000445337 -0.000151793 -0.000029638 15 6 -0.001536837 0.000981042 -0.000408171 16 6 -0.000432219 -0.000318327 0.000123907 17 6 0.000304638 0.000559141 -0.000426065 18 6 -0.000075170 -0.000104175 0.000171582 19 6 -0.000157300 -0.000548524 0.000512953 20 6 -0.001006513 0.001626720 0.000037104 21 1 -0.000592694 -0.000481460 -0.000054546 22 1 0.000238885 -0.000029675 -0.000244135 23 1 0.000144064 -0.000054774 -0.000017159 24 1 0.000043098 -0.000064098 0.000178694 25 1 0.000166465 -0.000789136 0.000011198 26 8 -0.000374618 -0.002362979 -0.000529694 27 1 0.000322056 -0.001498313 -0.000219628 28 1 0.001711235 0.000647876 0.000839513 ------------------------------------------------------------------- Cartesian Forces: Max 0.004004988 RMS 0.000819507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003858348 RMS 0.000782679 Search for a local minimum. Step number 21 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 13 14 16 17 20 21 DE= 2.42D-04 DEPred=-1.03D-04 R=-2.35D+00 Trust test=-2.35D+00 RLast= 6.15D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 -1 -1 1 -1 -1 1 -1 -1 0 1 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00114 0.00567 0.00640 0.01469 Eigenvalues --- 0.01813 0.01834 0.02076 0.02083 0.02108 Eigenvalues --- 0.02121 0.02123 0.02135 0.02142 0.02142 Eigenvalues --- 0.02147 0.02151 0.02154 0.02168 0.02175 Eigenvalues --- 0.02206 0.02340 0.03756 0.04957 0.06388 Eigenvalues --- 0.08728 0.14903 0.15555 0.15830 0.15995 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16023 Eigenvalues --- 0.16221 0.17589 0.18307 0.21547 0.22008 Eigenvalues --- 0.22012 0.22048 0.22161 0.23389 0.24159 Eigenvalues --- 0.24883 0.25578 0.27525 0.28654 0.30625 Eigenvalues --- 0.32912 0.33971 0.34392 0.35075 0.35181 Eigenvalues --- 0.35182 0.35195 0.35200 0.35210 0.35307 Eigenvalues --- 0.35368 0.35472 0.35726 0.38044 0.41533 Eigenvalues --- 0.41992 0.42503 0.43081 0.45035 0.45569 Eigenvalues --- 0.45836 0.46274 0.46324 0.46684 0.47472 Eigenvalues --- 0.48800 0.54453 0.94568 Eigenvalue 1 is 1.12D-06 Eigenvector: D7 D9 D8 D11 D10 1 0.37041 0.35754 0.34756 0.34685 0.33470 D12 D13 D14 D15 D17 1 0.32400 0.28853 0.28386 0.28357 0.08450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.87788348D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 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 54 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34326 0.00095 0.00490 0.00000 0.00000 En-DIIS coefs: 0.00000 0.65088 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09359072 RMS(Int)= 0.00279628 Iteration 2 RMS(Cart)= 0.01081940 RMS(Int)= 0.00001881 Iteration 3 RMS(Cart)= 0.00005174 RMS(Int)= 0.00000330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92879 -0.00002 0.00073 0.00063 0.00135 2.93015 R2 2.84863 0.00225 0.00726 0.00175 0.00901 2.85764 R3 2.72504 -0.00356 -0.01257 -0.00329 -0.01586 2.70918 R4 2.05502 0.00063 0.00381 0.00078 0.00459 2.05961 R5 2.81949 -0.00004 0.00199 0.00002 0.00201 2.82150 R6 2.30088 -0.00040 0.00003 0.00001 0.00004 2.30092 R7 2.64717 -0.00040 -0.00042 -0.00022 -0.00064 2.64653 R8 2.64667 0.00042 0.00132 0.00036 0.00168 2.64835 R9 2.62676 0.00006 -0.00023 0.00006 -0.00017 2.62659 R10 2.04331 -0.00014 -0.00043 -0.00010 -0.00052 2.04278 R11 2.62989 0.00034 0.00003 0.00014 0.00018 2.63007 R12 2.04663 -0.00007 -0.00003 0.00000 -0.00003 2.04660 R13 2.63576 -0.00063 -0.00079 -0.00026 -0.00105 2.63471 R14 2.04754 -0.00008 -0.00016 -0.00001 -0.00017 2.04737 R15 2.62186 -0.00062 -0.00121 -0.00037 -0.00158 2.62028 R16 2.04686 -0.00000 -0.00001 0.00006 0.00004 2.04690 R17 2.04484 0.00021 -0.00006 0.00013 0.00008 2.04492 R18 2.63555 0.00075 0.00120 0.00004 0.00123 2.63679 R19 2.63512 0.00178 0.00057 0.00115 0.00172 2.63684 R20 2.63174 -0.00053 -0.00147 -0.00005 -0.00152 2.63022 R21 2.04827 0.00057 0.00117 0.00050 0.00167 2.04994 R22 2.62964 -0.00034 0.00015 -0.00037 -0.00022 2.62942 R23 2.04749 -0.00002 0.00000 0.00003 0.00004 2.04753 R24 2.63262 -0.00008 -0.00117 0.00016 -0.00101 2.63160 R25 2.04769 -0.00009 -0.00025 -0.00001 -0.00027 2.04743 R26 2.62741 0.00013 0.00118 -0.00000 0.00118 2.62858 R27 2.04807 -0.00022 -0.00033 -0.00012 -0.00045 2.04761 R28 2.04870 -0.00045 -0.00104 0.00012 -0.00092 2.04778 R29 1.82718 -0.00121 -0.00172 -0.00051 -0.00223 1.82494 A1 1.98557 -0.00149 -0.00773 -0.00197 -0.00969 1.97588 A2 1.86301 0.00200 0.02138 0.00401 0.02539 1.88840 A3 1.90976 -0.00084 -0.01667 -0.00304 -0.01969 1.89006 A4 1.99340 -0.00060 -0.00255 -0.00002 -0.00257 1.99083 A5 1.87274 0.00181 0.00692 0.00267 0.00960 1.88234 A6 1.83252 -0.00092 -0.00233 -0.00194 -0.00428 1.82824 A7 2.05592 0.00386 0.00777 0.00332 0.01109 2.06701 A8 2.10332 -0.00168 -0.00217 -0.00079 -0.00297 2.10035 A9 2.12350 -0.00218 -0.00548 -0.00249 -0.00797 2.11553 A10 2.13689 0.00174 0.00510 0.00175 0.00685 2.14374 A11 2.07225 -0.00243 -0.00720 -0.00239 -0.00959 2.06266 A12 2.07403 0.00068 0.00208 0.00066 0.00274 2.07677 A13 2.10411 -0.00101 -0.00282 -0.00097 -0.00379 2.10032 A14 2.11322 -0.00077 -0.00588 -0.00133 -0.00722 2.10601 A15 2.06576 0.00177 0.00871 0.00229 0.01099 2.07675 A16 2.09529 0.00038 0.00113 0.00042 0.00155 2.09685 A17 2.08987 -0.00018 0.00021 -0.00018 0.00003 2.08990 A18 2.09802 -0.00020 -0.00134 -0.00024 -0.00158 2.09643 A19 2.09250 0.00026 0.00113 0.00030 0.00142 2.09392 A20 2.09488 0.00000 -0.00041 0.00002 -0.00040 2.09448 A21 2.09581 -0.00026 -0.00071 -0.00031 -0.00102 2.09478 A22 2.09524 -0.00031 -0.00119 -0.00043 -0.00162 2.09362 A23 2.09491 0.00024 0.00063 0.00033 0.00096 2.09587 A24 2.09303 0.00007 0.00056 0.00011 0.00066 2.09369 A25 2.10510 0.00001 -0.00027 0.00005 -0.00022 2.10488 A26 2.07785 -0.00039 -0.00318 -0.00086 -0.00404 2.07381 A27 2.10014 0.00039 0.00350 0.00084 0.00434 2.10448 A28 2.08376 -0.00119 -0.00360 -0.00059 -0.00419 2.07957 A29 2.12577 0.00153 0.00345 0.00076 0.00420 2.12997 A30 2.07365 -0.00033 0.00014 -0.00016 -0.00002 2.07363 A31 2.10767 0.00015 0.00031 0.00014 0.00044 2.10811 A32 2.08445 0.00042 0.00231 0.00076 0.00307 2.08752 A33 2.09104 -0.00057 -0.00260 -0.00089 -0.00349 2.08755 A34 2.09373 0.00025 0.00038 0.00018 0.00057 2.09430 A35 2.09217 -0.00022 -0.00054 -0.00034 -0.00089 2.09128 A36 2.09713 -0.00003 0.00023 0.00020 0.00043 2.09756 A37 2.08846 0.00013 -0.00072 -0.00006 -0.00078 2.08768 A38 2.09860 -0.00019 -0.00020 -0.00009 -0.00029 2.09831 A39 2.09611 0.00005 0.00093 0.00015 0.00107 2.09718 A40 2.09622 0.00035 0.00172 0.00029 0.00200 2.09822 A41 2.09638 -0.00020 -0.00050 -0.00021 -0.00072 2.09566 A42 2.09055 -0.00015 -0.00119 -0.00006 -0.00125 2.08930 A43 2.10654 -0.00054 -0.00177 -0.00036 -0.00213 2.10441 A44 2.09809 0.00081 0.00288 0.00158 0.00446 2.10255 A45 2.07850 -0.00027 -0.00108 -0.00120 -0.00228 2.07622 A46 1.91631 -0.00177 -0.00194 -0.00224 -0.00418 1.91213 D1 2.69341 0.00037 0.10369 0.02342 0.12711 2.82052 D2 -0.47989 0.00032 0.10840 0.02456 0.13295 -0.34693 D3 -1.37494 0.00008 0.11153 0.02513 0.13664 -1.23830 D4 1.73495 0.00004 0.11623 0.02626 0.14248 1.87743 D5 0.59927 -0.00036 0.11140 0.02347 0.13489 0.73416 D6 -2.57402 -0.00041 0.11611 0.02461 0.14073 -2.43330 D7 -1.76767 0.00076 0.07117 0.00292 0.07410 -1.69357 D8 1.37728 0.00050 0.06359 0.00084 0.06443 1.44171 D9 2.37056 -0.00026 0.05040 -0.00093 0.04947 2.42002 D10 -0.76769 -0.00051 0.04282 -0.00301 0.03980 -0.72788 D11 0.34726 0.00003 0.05023 -0.00027 0.04995 0.39721 D12 -2.79098 -0.00022 0.04264 -0.00235 0.04029 -2.75069 D13 -1.02387 0.00008 0.02446 -0.01404 0.01041 -1.01345 D14 1.18631 -0.00073 0.02946 -0.01347 0.01598 1.20229 D15 -3.05032 0.00056 0.03503 -0.01147 0.02356 -3.02676 D16 0.17865 -0.00024 -0.12758 -0.02794 -0.15552 0.02312 D17 -2.97088 -0.00017 -0.11463 -0.02512 -0.13975 -3.11063 D18 -2.93086 -0.00021 -0.13239 -0.02912 -0.16151 -3.09237 D19 0.20280 -0.00014 -0.11945 -0.02630 -0.14574 0.05706 D20 3.13421 -0.00006 0.01441 0.00298 0.01740 -3.13158 D21 0.00811 0.00016 0.01425 0.00392 0.01817 0.02629 D22 0.00056 -0.00011 0.00139 0.00017 0.00156 0.00212 D23 -3.12554 0.00011 0.00123 0.00111 0.00234 -3.12321 D24 3.13718 0.00006 -0.00648 -0.00111 -0.00759 3.12959 D25 0.01026 -0.00015 -0.01441 -0.00367 -0.01808 -0.00781 D26 -0.01205 0.00013 0.00597 0.00161 0.00758 -0.00447 D27 -3.13897 -0.00008 -0.00196 -0.00095 -0.00291 3.14131 D28 0.00858 0.00005 -0.00589 -0.00122 -0.00712 0.00147 D29 -3.13246 0.00006 -0.00506 -0.00099 -0.00605 -3.13851 D30 3.13510 -0.00019 -0.00587 -0.00217 -0.00804 3.12706 D31 -0.00594 -0.00018 -0.00503 -0.00194 -0.00697 -0.01292 D32 -0.00634 -0.00000 0.00308 0.00050 0.00358 -0.00276 D33 3.13684 -0.00004 0.00219 0.00032 0.00251 3.13934 D34 3.13470 -0.00001 0.00224 0.00027 0.00251 3.13721 D35 -0.00531 -0.00005 0.00135 0.00009 0.00144 -0.00387 D36 -0.00509 0.00002 0.00424 0.00127 0.00551 0.00042 D37 3.13329 0.00010 0.00566 0.00192 0.00758 3.14086 D38 3.13492 0.00006 0.00514 0.00145 0.00658 3.14150 D39 -0.00989 0.00014 0.00655 0.00210 0.00865 -0.00124 D40 0.01438 -0.00009 -0.00882 -0.00234 -0.01116 0.00322 D41 3.14111 0.00012 -0.00079 0.00023 -0.00056 3.14055 D42 -3.12400 -0.00017 -0.01023 -0.00299 -0.01322 -3.13722 D43 0.00273 0.00004 -0.00220 -0.00041 -0.00262 0.00011 D44 3.13280 -0.00008 -0.00268 -0.00021 -0.00289 3.12991 D45 -0.01710 -0.00001 0.00008 0.00055 0.00063 -0.01647 D46 -0.01204 0.00017 0.00466 0.00181 0.00647 -0.00557 D47 3.12125 0.00025 0.00742 0.00257 0.00999 3.13124 D48 3.13859 0.00024 0.00755 0.00165 0.00920 -3.13540 D49 0.00837 0.00003 0.00209 -0.00128 0.00081 0.00918 D50 0.00032 -0.00001 -0.00001 -0.00042 -0.00043 -0.00011 D51 -3.12989 -0.00023 -0.00547 -0.00335 -0.00882 -3.13870 D52 0.01372 -0.00020 -0.00538 -0.00184 -0.00722 0.00650 D53 3.13678 0.00004 0.00087 0.00037 0.00124 3.13802 D54 -3.11953 -0.00028 -0.00816 -0.00261 -0.01077 -3.13031 D55 0.00352 -0.00004 -0.00191 -0.00040 -0.00231 0.00121 D56 -0.00354 0.00007 0.00139 0.00047 0.00186 -0.00168 D57 3.13266 0.00009 0.00185 0.00053 0.00238 3.13504 D58 -3.12655 -0.00017 -0.00488 -0.00174 -0.00662 -3.13316 D59 0.00966 -0.00015 -0.00442 -0.00168 -0.00609 0.00356 D60 -0.00806 0.00008 0.00321 0.00090 0.00411 -0.00395 D61 -3.14044 -0.00008 -0.00226 -0.00059 -0.00285 3.13989 D62 3.13892 0.00007 0.00276 0.00084 0.00359 -3.14068 D63 0.00653 -0.00009 -0.00272 -0.00065 -0.00336 0.00317 D64 0.00970 -0.00012 -0.00392 -0.00093 -0.00485 0.00486 D65 3.14004 0.00010 0.00148 0.00198 0.00346 -3.13968 D66 -3.14106 0.00004 0.00153 0.00055 0.00209 -3.13897 D67 -0.01072 0.00026 0.00694 0.00346 0.01039 -0.00033 Item Value Threshold Converged? Maximum Force 0.003858 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.667264 0.001800 NO RMS Displacement 0.092469 0.001200 NO Predicted change in Energy=-2.859691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039135 0.214873 -0.002986 2 6 0 -0.007243 -0.060124 1.522667 3 6 0 1.315127 -0.069088 2.215870 4 6 0 2.521797 0.186478 1.552549 5 6 0 3.725409 0.153096 2.246895 6 6 0 3.739151 -0.136818 3.608067 7 6 0 2.543268 -0.391200 4.278161 8 6 0 1.341466 -0.355546 3.587478 9 1 0 0.407483 -0.552331 4.097323 10 1 0 2.551926 -0.617688 5.337354 11 1 0 4.678792 -0.164311 4.146696 12 1 0 4.652590 0.355057 1.724916 13 1 0 2.531427 0.426987 0.498694 14 8 0 -1.043228 -0.236270 2.137687 15 6 0 -1.326792 -0.226935 -0.661388 16 6 0 -1.374486 -1.468754 -1.295854 17 6 0 -2.545867 -1.915212 -1.900668 18 6 0 -3.685362 -1.116877 -1.883812 19 6 0 -3.645356 0.126440 -1.257828 20 6 0 -2.474729 0.566224 -0.648676 21 1 0 -2.466945 1.536381 -0.165971 22 1 0 -4.527921 0.754848 -1.241658 23 1 0 -4.597437 -1.458112 -2.358726 24 1 0 -2.564470 -2.880794 -2.391881 25 1 0 -0.486802 -2.091721 -1.321865 26 8 0 0.282525 1.595645 -0.215848 27 1 0 -0.348005 2.151479 0.259645 28 1 0 0.779264 -0.335429 -0.466958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550567 0.000000 3 C 2.614953 1.493075 0.000000 4 C 2.996476 2.541210 1.400486 0.000000 5 C 4.386065 3.808236 2.420700 1.389932 0.000000 6 C 5.238209 4.288384 2.796192 2.410731 1.391772 7 C 5.036303 3.769279 2.421803 2.786240 2.412418 8 C 3.888813 2.483895 1.401449 2.414105 2.781917 9 H 4.195306 2.653887 2.144109 3.389990 3.863980 10 H 5.993829 4.627317 3.402102 3.869411 3.394423 11 H 6.294638 5.371713 3.879613 3.391943 2.149170 12 H 5.001758 4.682662 3.399940 2.144390 1.083012 13 H 2.627635 2.780404 2.161983 1.080995 2.134670 14 O 2.407116 1.217596 2.365565 3.637376 4.785753 15 C 1.512199 2.557173 3.909382 4.459155 5.841854 16 C 2.507842 3.434771 4.639536 5.102374 6.417974 17 C 3.797653 4.648138 5.938126 6.482517 7.798018 18 C 4.313471 5.123415 6.550584 7.213607 8.578758 19 C 3.819329 4.582775 6.058977 6.777580 8.161615 20 C 2.544107 3.345973 4.792938 5.473104 6.855415 21 H 2.768973 3.383853 4.749186 5.446384 6.788273 22 H 4.687758 5.361175 6.839194 7.604548 8.980510 23 H 5.396898 6.171666 7.603600 8.287716 9.647668 24 H 4.654813 5.460703 6.647431 7.129993 8.383633 25 H 2.694480 3.528275 4.455733 4.743850 5.959695 26 O 1.433635 2.418259 3.122636 3.182344 4.472080 27 H 1.978591 2.569540 3.394664 3.710605 4.953322 28 H 1.089899 2.157080 2.748755 2.717943 4.035272 6 7 8 9 10 6 C 0.000000 7 C 1.394228 0.000000 8 C 2.407729 1.386594 0.000000 9 H 3.392939 2.149475 1.082123 0.000000 10 H 2.152016 1.083172 2.143828 2.478021 0.000000 11 H 1.083422 2.151564 3.389254 4.289182 2.479270 12 H 2.150016 3.394878 3.864923 4.946979 4.290539 13 H 3.382998 3.867033 3.401316 4.291892 4.950192 14 O 5.004303 4.179544 2.793365 2.458583 4.827886 15 C 6.625718 6.277220 5.018864 5.075324 7.154163 16 C 7.209145 6.897794 5.697592 5.753399 7.755029 17 C 8.544606 8.148610 6.903888 6.823168 8.947627 18 C 9.286799 8.791607 7.468844 7.269392 9.555009 19 C 8.847439 8.319507 6.969770 6.750102 9.080554 20 C 7.564816 7.097230 5.775639 5.664170 7.905787 21 H 7.453763 6.969083 5.672016 5.549841 7.753430 22 H 9.625974 9.043425 7.681356 7.387262 9.761736 23 H 10.336689 9.806948 8.476058 8.218894 10.537995 24 H 9.124933 8.762221 7.575351 7.507597 9.541500 25 H 6.781191 6.590401 5.518923 5.704126 7.466715 26 O 5.438016 5.408755 4.403838 4.820047 6.394300 27 H 5.757871 5.565353 4.495994 4.754905 6.470009 28 H 5.040457 5.062704 4.093278 4.584531 6.075528 11 12 13 14 15 11 H 0.000000 12 H 2.476983 0.000000 13 H 4.274193 2.451148 0.000000 14 O 6.064883 5.741288 3.988028 0.000000 15 C 7.693414 6.464222 4.081575 2.813417 0.000000 16 C 8.244095 6.984052 4.697914 3.663052 1.395327 17 C 9.582900 8.373575 6.084550 4.624401 2.423270 18 C 10.355360 9.203855 6.834348 4.891707 2.801637 19 C 9.928990 8.820710 6.428713 4.293268 2.419990 20 C 8.643040 7.515132 5.137844 3.233730 1.395358 21 H 8.517805 7.460480 5.162970 3.236681 2.157469 22 H 10.707136 9.656198 7.278098 4.954328 3.398211 23 H 11.403633 10.272619 7.908170 5.860292 3.885083 24 H 10.129023 8.916541 6.727927 5.461197 3.401385 25 H 7.765528 6.456233 4.332209 3.964947 2.149241 26 O 6.438664 4.939948 2.633228 3.263841 2.471883 27 H 6.763190 5.511814 3.364840 3.116364 2.731882 28 H 6.043294 4.503746 2.140990 3.180485 2.117792 16 17 18 19 20 16 C 0.000000 17 C 1.391854 0.000000 18 C 2.410323 1.391428 0.000000 19 C 2.775417 2.406337 1.392584 0.000000 20 C 2.402189 2.780301 2.413301 1.390987 0.000000 21 H 3.391304 3.863793 3.387520 2.137461 1.083637 22 H 3.858950 3.389993 2.150726 1.083550 2.145414 23 H 3.393704 2.151208 1.083451 2.151566 3.395305 24 H 2.147369 1.083506 2.150800 3.390847 3.863775 25 H 1.084780 2.146140 3.390706 3.860155 3.386696 26 O 3.647279 4.812956 5.087633 4.321173 2.974811 27 H 4.071772 5.102502 5.139505 4.156445 2.803754 28 H 2.571018 3.950663 4.748792 4.518413 3.381490 21 22 23 24 25 21 H 0.000000 22 H 2.452655 0.000000 23 H 4.279504 2.479892 0.000000 24 H 4.947284 4.289062 2.481548 0.000000 25 H 4.291874 4.943686 4.286474 2.466632 0.000000 26 O 2.750561 4.989952 6.142588 5.734022 3.925788 27 H 2.247087 4.655769 6.159763 6.104677 4.530473 28 H 3.759274 5.473123 5.809313 4.622204 2.327735 26 27 28 26 O 0.000000 27 H 0.965719 0.000000 28 H 2.009690 2.825491 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 0.482385 -0.741021 0.200988 2 6 0 -0.480748 0.473753 0.231925 3 6 0 -1.938372 0.230866 0.018354 4 6 0 -2.473738 -1.047765 -0.181258 5 6 0 -3.838350 -1.213260 -0.387075 6 6 0 -4.682706 -0.106926 -0.397837 7 6 0 -4.160035 1.170170 -0.198559 8 6 0 -2.799310 1.336654 0.009658 9 1 0 -2.382757 2.323325 0.164431 10 1 0 -4.815425 2.032521 -0.207253 11 1 0 -5.745759 -0.238258 -0.560543 12 1 0 -4.242421 -2.206733 -0.537577 13 1 0 -1.836966 -1.921113 -0.162970 14 8 0 -0.053240 1.592157 0.453168 15 6 0 1.927397 -0.350557 -0.014011 16 6 0 2.463222 -0.409920 -1.300986 17 6 0 3.785012 -0.045137 -1.539862 18 6 0 4.591011 0.377624 -0.487384 19 6 0 4.066347 0.434599 0.801326 20 6 0 2.742944 0.075610 1.034936 21 1 0 2.355278 0.129333 2.045429 22 1 0 4.687843 0.761214 1.626642 23 1 0 5.622197 0.656654 -0.668116 24 1 0 4.186029 -0.100420 -2.544907 25 1 0 1.843530 -0.748609 -2.124404 26 8 0 0.257169 -1.521141 1.382512 27 1 0 0.400529 -0.972591 2.164275 28 1 0 0.186144 -1.391591 -0.621740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5665099 0.2529056 0.2465954 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 988.6474022664 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= 503 1.00D-06 EigRej= 5.54D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999098 -0.042408 0.001948 0.000558 Ang= -4.87 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= 14985675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 1898 477. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2206 1398. Error on total polarization charges = 0.01845 SCF Done: E(RB3LYP) = -691.367960141 A.U. after 13 cycles NFock= 13 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 0.000057009 0.000105919 -0.000103204 2 6 0.000222589 -0.000079581 -0.000004263 3 6 0.000032125 0.000097886 -0.000081546 4 6 0.000101833 -0.000045342 -0.000028034 5 6 -0.000009100 -0.000000456 0.000062680 6 6 0.000000868 0.000032498 -0.000017163 7 6 -0.000007302 -0.000006026 -0.000011861 8 6 -0.000002655 -0.000076117 0.000128913 9 1 -0.000015622 0.000005908 -0.000043843 10 1 -0.000010781 0.000008721 -0.000006334 11 1 0.000001188 -0.000009954 -0.000007462 12 1 0.000000698 0.000003137 0.000012358 13 1 -0.000099618 0.000001334 0.000023052 14 8 -0.000223080 0.000063758 -0.000002757 15 6 -0.000056692 0.000037887 -0.000034864 16 6 0.000074893 0.000051501 0.000085002 17 6 -0.000120839 0.000017502 -0.000051799 18 6 0.000047013 -0.000113535 0.000002417 19 6 0.000050818 0.000104748 0.000093230 20 6 -0.000012585 -0.000094152 -0.000046531 21 1 -0.000061537 -0.000033152 -0.000051700 22 1 0.000016238 -0.000008976 -0.000011453 23 1 0.000014626 0.000001167 -0.000002019 24 1 0.000002150 0.000000175 0.000008819 25 1 -0.000023347 -0.000023906 -0.000017364 26 8 -0.000039644 -0.000101156 0.000167435 27 1 0.000014876 0.000017496 -0.000089972 28 1 0.000045879 0.000042716 0.000028261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223080 RMS 0.000065190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188063 RMS 0.000046328 Search for a local minimum. Step number 22 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.48D-04 DEPred=-2.86D-04 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 8.4090D-02 1.4246D+00 Trust test= 8.68D-01 RLast= 4.75D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 -1 -1 -1 1 -1 -1 1 -1 -1 0 1 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00001 0.00070 0.00473 0.00713 0.01391 Eigenvalues --- 0.01751 0.01835 0.02030 0.02075 0.02103 Eigenvalues --- 0.02120 0.02123 0.02133 0.02137 0.02141 Eigenvalues --- 0.02145 0.02148 0.02152 0.02155 0.02167 Eigenvalues --- 0.02194 0.02259 0.03797 0.04920 0.06466 Eigenvalues --- 0.08274 0.14941 0.15143 0.15886 0.15986 Eigenvalues --- 0.15996 0.16000 0.16003 0.16006 0.16071 Eigenvalues --- 0.16125 0.16727 0.18531 0.19119 0.21992 Eigenvalues --- 0.22015 0.22042 0.22083 0.23299 0.23462 Eigenvalues --- 0.24463 0.25385 0.26248 0.27832 0.29560 Eigenvalues --- 0.31956 0.33659 0.34044 0.34945 0.35167 Eigenvalues --- 0.35185 0.35190 0.35198 0.35202 0.35250 Eigenvalues --- 0.35381 0.35521 0.35818 0.36528 0.41503 Eigenvalues --- 0.41927 0.42284 0.42844 0.45138 0.45422 Eigenvalues --- 0.45687 0.46151 0.46270 0.46630 0.46696 Eigenvalues --- 0.48560 0.54015 0.95155 Eigenvalue 1 is 6.95D-06 Eigenvector: D6 D5 D4 D2 D3 1 0.33661 0.31762 0.31494 0.30728 0.29594 D1 D18 D16 D19 D17 1 0.28829 -0.28229 -0.26307 -0.24281 -0.22359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.58678773D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31713 0.11237 1.14997 1.25027 0.17026 RFO-DIIS coefs: -2.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03574945 RMS(Int)= 0.00036101 Iteration 2 RMS(Cart)= 0.00058132 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93015 -0.00001 0.00085 0.00047 0.00132 2.93147 R2 2.85764 0.00009 0.00129 0.00078 0.00207 2.85971 R3 2.70918 -0.00010 -0.00189 -0.00161 -0.00351 2.70567 R4 2.05961 -0.00000 0.00078 -0.00005 0.00072 2.06033 R5 2.82150 0.00002 -0.00038 -0.00048 -0.00086 2.82065 R6 2.30092 0.00018 0.00024 0.00002 0.00026 2.30119 R7 2.64653 -0.00003 -0.00019 0.00008 -0.00011 2.64642 R8 2.64835 0.00006 0.00016 0.00014 0.00030 2.64865 R9 2.62659 0.00001 0.00004 0.00021 0.00025 2.62685 R10 2.04278 -0.00002 -0.00007 0.00015 0.00007 2.04286 R11 2.63007 -0.00003 -0.00008 0.00032 0.00024 2.63031 R12 2.04660 -0.00000 0.00002 0.00007 0.00010 2.04669 R13 2.63471 0.00002 0.00025 -0.00026 -0.00000 2.63471 R14 2.04737 -0.00000 0.00004 0.00007 0.00011 2.04748 R15 2.62028 -0.00001 0.00002 -0.00009 -0.00007 2.62021 R16 2.04690 -0.00001 -0.00002 0.00014 0.00013 2.04702 R17 2.04492 -0.00001 -0.00005 0.00027 0.00022 2.04514 R18 2.63679 -0.00001 -0.00044 0.00029 -0.00016 2.63663 R19 2.63684 -0.00001 -0.00078 0.00100 0.00022 2.63706 R20 2.63022 0.00008 0.00038 -0.00035 0.00004 2.63026 R21 2.04994 -0.00001 -0.00016 0.00056 0.00040 2.05034 R22 2.62942 -0.00010 -0.00028 0.00012 -0.00016 2.62926 R23 2.04753 -0.00001 0.00000 0.00012 0.00012 2.04765 R24 2.63160 0.00004 0.00017 0.00009 0.00025 2.63186 R25 2.04743 -0.00001 0.00000 0.00011 0.00011 2.04754 R26 2.62858 -0.00010 -0.00015 0.00042 0.00027 2.62885 R27 2.04761 -0.00002 -0.00000 0.00001 0.00001 2.04762 R28 2.04778 -0.00005 0.00027 -0.00021 0.00006 2.04784 R29 1.82494 -0.00004 -0.00021 0.00009 -0.00012 1.82482 A1 1.97588 -0.00019 -0.00346 -0.00102 -0.00445 1.97143 A2 1.88840 0.00004 0.00463 -0.00178 0.00284 1.89124 A3 1.89006 0.00002 -0.00308 0.00160 -0.00147 1.88859 A4 1.99083 0.00012 0.00209 0.00083 0.00292 1.99375 A5 1.88234 0.00006 -0.00054 0.00245 0.00194 1.88429 A6 1.82824 -0.00004 0.00023 -0.00203 -0.00182 1.82642 A7 2.06701 0.00007 -0.00063 0.00329 0.00267 2.06968 A8 2.10035 -0.00018 -0.00015 -0.00166 -0.00181 2.09854 A9 2.11553 0.00011 0.00086 -0.00169 -0.00083 2.11470 A10 2.14374 -0.00001 -0.00096 0.00133 0.00038 2.14411 A11 2.06266 -0.00001 0.00078 -0.00175 -0.00097 2.06169 A12 2.07677 0.00002 0.00015 0.00044 0.00060 2.07736 A13 2.10032 -0.00000 0.00012 -0.00079 -0.00066 2.09966 A14 2.10601 -0.00010 -0.00065 -0.00026 -0.00091 2.10510 A15 2.07675 0.00010 0.00055 0.00100 0.00155 2.07829 A16 2.09685 0.00000 -0.00017 0.00038 0.00021 2.09706 A17 2.08990 0.00001 0.00013 -0.00034 -0.00021 2.08969 A18 2.09643 -0.00001 0.00004 -0.00004 0.00000 2.09644 A19 2.09392 0.00001 0.00007 0.00012 0.00020 2.09412 A20 2.09448 -0.00002 -0.00020 0.00025 0.00004 2.09452 A21 2.09478 0.00001 0.00013 -0.00036 -0.00024 2.09454 A22 2.09362 0.00000 0.00006 -0.00028 -0.00022 2.09340 A23 2.09587 0.00000 -0.00001 0.00023 0.00022 2.09609 A24 2.09369 -0.00001 -0.00005 0.00005 -0.00000 2.09369 A25 2.10488 -0.00003 -0.00025 0.00012 -0.00012 2.10476 A26 2.07381 -0.00003 -0.00033 -0.00036 -0.00069 2.07312 A27 2.10448 0.00006 0.00058 0.00024 0.00081 2.10530 A28 2.07957 -0.00003 0.00053 -0.00173 -0.00121 2.07836 A29 2.12997 0.00009 -0.00009 0.00157 0.00148 2.13145 A30 2.07363 -0.00006 -0.00048 0.00014 -0.00034 2.07330 A31 2.10811 0.00001 0.00024 -0.00001 0.00023 2.10834 A32 2.08752 0.00003 0.00033 0.00016 0.00050 2.08801 A33 2.08755 -0.00004 -0.00057 -0.00015 -0.00072 2.08682 A34 2.09430 0.00000 0.00009 0.00015 0.00024 2.09454 A35 2.09128 -0.00000 -0.00003 -0.00030 -0.00033 2.09095 A36 2.09756 -0.00000 -0.00006 0.00016 0.00010 2.09766 A37 2.08768 -0.00001 -0.00040 0.00008 -0.00032 2.08735 A38 2.09831 0.00001 0.00017 -0.00016 0.00001 2.09833 A39 2.09718 0.00001 0.00023 0.00008 0.00031 2.09749 A40 2.09822 0.00000 -0.00009 0.00016 0.00006 2.09828 A41 2.09566 -0.00000 0.00003 -0.00015 -0.00012 2.09554 A42 2.08930 -0.00000 0.00006 -0.00000 0.00006 2.08936 A43 2.10441 0.00005 0.00064 -0.00051 0.00013 2.10454 A44 2.10255 0.00004 0.00084 0.00040 0.00124 2.10380 A45 2.07622 -0.00010 -0.00149 0.00011 -0.00138 2.07484 A46 1.91213 0.00009 0.00302 -0.00189 0.00113 1.91326 D1 2.82052 -0.00007 0.03272 -0.03040 0.00230 2.82282 D2 -0.34693 -0.00006 0.03714 -0.03339 0.00373 -0.34320 D3 -1.23830 -0.00002 0.03656 -0.03148 0.00508 -1.23323 D4 1.87743 -0.00001 0.04098 -0.03446 0.00651 1.88394 D5 0.73416 -0.00004 0.03753 -0.03393 0.00363 0.73779 D6 -2.43330 -0.00003 0.04195 -0.03692 0.00506 -2.42824 D7 -1.69357 0.00005 0.05257 0.00874 0.06132 -1.63225 D8 1.44171 0.00001 0.04762 0.00629 0.05391 1.49561 D9 2.42002 0.00005 0.04740 0.01135 0.05874 2.47877 D10 -0.72788 0.00001 0.04244 0.00889 0.05133 -0.67655 D11 0.39721 -0.00000 0.04627 0.01178 0.05805 0.45526 D12 -2.75069 -0.00005 0.04131 0.00933 0.05064 -2.70006 D13 -1.01345 0.00001 0.01854 0.00714 0.02568 -0.98777 D14 1.20229 -0.00011 0.01929 0.00498 0.02425 1.22654 D15 -3.02676 -0.00000 0.01989 0.00710 0.02699 -2.99976 D16 0.02312 0.00002 -0.03214 0.02943 -0.00270 0.02042 D17 -3.11063 0.00005 -0.03000 0.02668 -0.00332 -3.11395 D18 -3.09237 0.00001 -0.03658 0.03244 -0.00414 -3.09651 D19 0.05706 0.00004 -0.03444 0.02969 -0.00476 0.05231 D20 -3.13158 0.00001 0.00322 -0.00365 -0.00044 -3.13202 D21 0.02629 0.00002 0.00139 -0.00011 0.00127 0.02756 D22 0.00212 -0.00002 0.00106 -0.00088 0.00017 0.00229 D23 -3.12321 -0.00001 -0.00077 0.00266 0.00189 -3.12132 D24 3.12959 -0.00002 -0.00166 0.00242 0.00075 3.13034 D25 -0.00781 -0.00001 -0.00248 0.00161 -0.00088 -0.00870 D26 -0.00447 0.00001 0.00039 -0.00023 0.00016 -0.00431 D27 3.14131 0.00002 -0.00042 -0.00105 -0.00148 3.13984 D28 0.00147 0.00001 -0.00173 0.00159 -0.00014 0.00132 D29 -3.13851 0.00001 -0.00137 0.00138 0.00001 -3.13850 D30 3.12706 -0.00000 0.00005 -0.00190 -0.00186 3.12521 D31 -0.01292 -0.00001 0.00041 -0.00211 -0.00170 -0.01462 D32 -0.00276 -0.00000 0.00096 -0.00117 -0.00021 -0.00297 D33 3.13934 -0.00001 0.00106 -0.00121 -0.00015 3.13919 D34 3.13721 0.00000 0.00060 -0.00097 -0.00037 3.13684 D35 -0.00387 -0.00001 0.00070 -0.00101 -0.00031 -0.00418 D36 0.00042 -0.00001 0.00048 0.00006 0.00054 0.00096 D37 3.14086 -0.00001 0.00092 0.00054 0.00146 -3.14087 D38 3.14150 0.00000 0.00038 0.00010 0.00048 -3.14120 D39 -0.00124 0.00001 0.00082 0.00058 0.00140 0.00015 D40 0.00322 -0.00000 -0.00116 0.00064 -0.00051 0.00271 D41 3.14055 -0.00000 -0.00032 0.00147 0.00114 -3.14149 D42 -3.13722 -0.00000 -0.00159 0.00016 -0.00143 -3.13865 D43 0.00011 -0.00000 -0.00075 0.00099 0.00023 0.00034 D44 3.12991 -0.00005 -0.00607 -0.00099 -0.00706 3.12285 D45 -0.01647 -0.00003 -0.00486 -0.00150 -0.00636 -0.02282 D46 -0.00557 -0.00001 -0.00128 0.00138 0.00010 -0.00547 D47 3.13124 0.00001 -0.00007 0.00087 0.00080 3.13203 D48 -3.13540 0.00006 0.00602 0.00222 0.00825 -3.12716 D49 0.00918 0.00004 0.00719 0.00118 0.00837 0.01756 D50 -0.00011 0.00001 0.00109 -0.00023 0.00085 0.00075 D51 -3.13870 -0.00000 0.00225 -0.00127 0.00098 -3.13772 D52 0.00650 -0.00000 0.00078 -0.00159 -0.00081 0.00569 D53 3.13802 0.00001 0.00039 -0.00006 0.00033 3.13835 D54 -3.13031 -0.00002 -0.00043 -0.00108 -0.00151 -3.13182 D55 0.00121 -0.00001 -0.00082 0.00045 -0.00037 0.00084 D56 -0.00168 0.00001 -0.00005 0.00062 0.00057 -0.00111 D57 3.13504 0.00001 -0.00056 0.00063 0.00007 3.13511 D58 -3.13316 -0.00000 0.00033 -0.00091 -0.00057 -3.13373 D59 0.00356 -0.00001 -0.00017 -0.00090 -0.00107 0.00249 D60 -0.00395 -0.00001 -0.00014 0.00051 0.00037 -0.00358 D61 3.13989 -0.00001 -0.00017 -0.00098 -0.00115 3.13874 D62 -3.14068 -0.00000 0.00037 0.00050 0.00087 -3.13980 D63 0.00317 0.00000 0.00033 -0.00098 -0.00065 0.00252 D64 0.00486 -0.00000 -0.00039 -0.00071 -0.00109 0.00377 D65 -3.13968 0.00001 -0.00154 0.00032 -0.00122 -3.14090 D66 -3.13897 -0.00001 -0.00035 0.00077 0.00042 -3.13855 D67 -0.00033 0.00001 -0.00150 0.00180 0.00030 -0.00003 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.148210 0.001800 NO RMS Displacement 0.035781 0.001200 NO Predicted change in Energy=-6.835777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040083 0.232282 -0.007512 2 6 0 -0.002633 -0.072229 1.513112 3 6 0 1.318314 -0.077303 2.208088 4 6 0 2.522994 0.204309 1.551858 5 6 0 3.725241 0.173523 2.248953 6 6 0 3.739259 -0.139401 3.605149 7 6 0 2.545066 -0.419356 4.268017 8 6 0 1.344654 -0.386790 3.574845 9 1 0 0.411229 -0.602153 4.078416 10 1 0 2.553779 -0.662447 5.323591 11 1 0 4.677923 -0.164900 4.145689 12 1 0 4.651176 0.395669 1.732888 13 1 0 2.530588 0.464396 0.502606 14 8 0 -1.036535 -0.275965 2.123372 15 6 0 -1.326734 -0.214112 -0.667295 16 6 0 -1.383023 -1.476484 -1.258864 17 6 0 -2.554811 -1.932054 -1.856093 18 6 0 -3.686674 -1.123105 -1.874104 19 6 0 -3.638272 0.140666 -1.290833 20 6 0 -2.466880 0.590186 -0.689988 21 1 0 -2.453661 1.576922 -0.242196 22 1 0 -4.514476 0.778013 -1.302850 23 1 0 -4.598924 -1.471828 -2.343344 24 1 0 -2.579625 -2.914055 -2.313452 25 1 0 -0.501925 -2.109629 -1.256944 26 8 0 0.268097 1.617495 -0.197783 27 1 0 -0.351459 2.159810 0.306731 28 1 0 0.783839 -0.301161 -0.482175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551266 0.000000 3 C 2.617244 1.492621 0.000000 4 C 3.000297 2.541016 1.400427 0.000000 5 C 4.390074 3.807742 2.420306 1.390067 0.000000 6 C 5.241458 4.287526 2.795820 2.411107 1.391900 7 C 5.038628 3.768391 2.421823 2.786927 2.412663 8 C 3.890248 2.482916 1.401606 2.414614 2.781930 9 H 4.194611 2.651958 2.143920 3.390195 3.864102 10 H 5.995775 4.626375 3.402223 3.870166 3.394786 11 H 6.298128 5.370908 3.879297 3.392344 2.149359 12 H 5.006355 4.682431 3.399630 2.144422 1.083063 13 H 2.631054 2.779622 2.161415 1.081034 2.135774 14 O 2.406636 1.217735 2.364732 3.636968 4.784592 15 C 1.513292 2.554907 3.909326 4.463197 5.846128 16 C 2.507838 3.400186 4.612450 5.097273 6.412618 17 C 3.798087 4.617803 5.912594 6.477830 7.792555 18 C 4.314959 5.113681 6.542775 7.215208 8.580054 19 C 3.821292 4.596227 6.071054 6.785730 8.170219 20 C 2.546216 3.371195 4.813739 5.483942 6.866829 21 H 2.772813 3.436327 4.792510 5.465326 6.808390 22 H 4.689981 5.386027 6.861465 7.616067 8.992978 23 H 5.398438 6.160927 7.594336 8.288773 9.648217 24 H 4.654683 5.418437 6.609495 7.120501 8.372575 25 H 2.694240 3.474695 4.410224 4.732210 5.947523 26 O 1.431780 2.419840 3.124662 3.184792 4.474753 27 H 1.977642 2.561061 3.377570 3.692805 4.933259 28 H 1.090282 2.156877 2.751961 2.723499 4.041810 6 7 8 9 10 6 C 0.000000 7 C 1.394226 0.000000 8 C 2.407541 1.386556 0.000000 9 H 3.393214 2.150028 1.082241 0.000000 10 H 2.152204 1.083238 2.143848 2.478834 0.000000 11 H 1.083479 2.151463 3.389068 4.289568 2.479313 12 H 2.150175 3.395120 3.864988 4.947150 4.290901 13 H 3.383967 3.867758 3.401413 4.291343 4.950981 14 O 5.002251 4.177072 2.790899 2.454509 4.825052 15 C 6.627491 6.276167 5.016162 5.068813 7.151930 16 C 7.189172 6.862494 5.656183 5.698276 7.712962 17 C 8.523736 8.111827 6.862125 6.766419 8.902666 18 C 9.280860 8.778126 7.453017 7.245460 9.537414 19 C 8.858726 8.333553 6.984453 6.766023 9.095993 20 C 7.582655 7.121839 5.802678 5.695863 7.933425 21 H 7.489999 7.022422 5.731768 5.623491 7.814551 22 H 9.646463 9.072232 7.712203 7.424652 9.795146 23 H 10.328854 9.790526 8.457446 8.191274 10.516566 24 H 9.091580 8.706418 7.513925 7.426040 9.473437 25 H 6.746065 6.531951 5.451992 5.618932 7.398318 26 O 5.440399 5.410797 4.405549 4.820083 6.395940 27 H 5.735844 5.543802 4.476890 4.736638 6.447823 28 H 5.046472 5.067565 4.096493 4.585675 6.080307 11 12 13 14 15 11 H 0.000000 12 H 2.477209 0.000000 13 H 4.275409 2.452593 0.000000 14 O 6.062767 5.740524 3.987403 0.000000 15 C 7.695658 6.470558 4.087539 2.806397 0.000000 16 C 8.225845 6.990501 4.710217 3.605665 1.395244 17 C 9.563298 8.380055 6.096533 4.569894 2.423373 18 C 10.350003 9.210690 6.842752 4.870390 2.802137 19 C 9.940234 8.827392 6.432422 4.312703 2.420304 20 C 8.660378 7.521628 5.139337 3.272781 1.395472 21 H 8.552601 7.468267 5.160928 3.322251 2.158350 22 H 10.727343 9.662870 7.279488 4.994591 3.398520 23 H 11.396294 10.279473 7.916965 5.837145 3.885642 24 H 10.097048 8.922535 6.742283 5.387583 3.401362 25 H 7.733127 6.462976 4.349454 3.882611 2.149647 26 O 6.441215 4.942846 2.634207 3.267265 2.473604 27 H 6.740665 5.492947 3.349476 3.114886 2.745068 28 H 6.049759 4.510916 2.146392 3.178564 2.120464 16 17 18 19 20 16 C 0.000000 17 C 1.391874 0.000000 18 C 2.410436 1.391343 0.000000 19 C 2.775309 2.406153 1.392719 0.000000 20 C 2.401976 2.780149 2.413585 1.391130 0.000000 21 H 3.391632 3.863652 3.387269 2.136767 1.083670 22 H 3.858845 3.389812 2.150776 1.083554 2.145584 23 H 3.393838 2.151190 1.083510 2.151922 3.395747 24 H 2.147236 1.083568 2.150833 3.390841 3.863684 25 H 1.084994 2.145892 3.390684 3.860265 3.386959 26 O 3.663987 4.828882 5.095209 4.316886 2.962724 27 H 4.091191 5.126004 5.163064 4.175200 2.816412 28 H 2.584555 3.961572 4.753793 4.517102 3.377109 21 22 23 24 25 21 H 0.000000 22 H 2.451572 0.000000 23 H 4.279235 2.480230 0.000000 24 H 4.947206 4.289094 2.481629 0.000000 25 H 4.292976 4.943799 4.286310 2.465796 0.000000 26 O 2.722423 4.979851 6.151036 5.755044 3.950470 27 H 2.249518 4.672347 6.184873 6.129779 4.549267 28 H 3.750492 5.469028 5.814512 4.636128 2.350322 26 27 28 26 O 0.000000 27 H 0.965655 0.000000 28 H 2.007016 2.822703 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 0.483140 -0.773676 0.101276 2 6 0 -0.477298 0.430039 0.288507 3 6 0 -1.935989 0.223818 0.048486 4 6 0 -2.478274 -1.015042 -0.315312 5 6 0 -3.844401 -1.144767 -0.537023 6 6 0 -4.682738 -0.042118 -0.400127 7 6 0 -4.152871 1.195136 -0.036381 8 6 0 -2.790769 1.325874 0.187498 9 1 0 -2.367735 2.280998 0.470385 10 1 0 -4.803714 2.054325 0.071335 11 1 0 -5.746900 -0.145395 -0.575681 12 1 0 -4.254320 -2.107892 -0.815200 13 1 0 -1.845358 -1.886128 -0.411547 14 8 0 -0.044430 1.509652 0.648979 15 6 0 1.928596 -0.355815 -0.060289 16 6 0 2.442865 -0.175418 -1.344691 17 6 0 3.760831 0.229988 -1.534225 18 6 0 4.584787 0.453936 -0.435690 19 6 0 4.081727 0.271188 0.850078 20 6 0 2.762270 -0.128681 1.035495 21 1 0 2.393294 -0.263699 2.045429 22 1 0 4.717491 0.440882 1.710948 23 1 0 5.613068 0.763790 -0.579295 24 1 0 4.144421 0.362214 -2.538961 25 1 0 1.809327 -0.356838 -2.206624 26 8 0 0.255457 -1.702315 1.167008 27 1 0 0.375506 -1.257673 2.015755 28 1 0 0.185453 -1.310050 -0.800055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5658127 0.2532002 0.2467889 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 988.7703503486 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= 503 1.00D-06 EigRej= 5.56D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997246 -0.074161 -0.000851 0.000463 Ang= -8.51 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= 15079692. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1793 153. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1822 484. Error on total polarization charges = 0.01837 SCF Done: E(RB3LYP) = -691.367967096 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 0.000349518 -0.000387286 -0.000045498 2 6 -0.000105096 -0.000174151 -0.000067539 3 6 0.000083793 0.000147562 -0.000025793 4 6 0.000030485 0.000016014 0.000140114 5 6 0.000006904 -0.000013284 -0.000029884 6 6 0.000042082 0.000018284 -0.000100105 7 6 -0.000091059 -0.000002036 -0.000002493 8 6 -0.000016904 0.000026890 0.000063398 9 1 0.000110614 -0.000033011 -0.000040810 10 1 0.000019523 -0.000019724 -0.000059109 11 1 -0.000020655 0.000022661 -0.000048361 12 1 -0.000010224 -0.000003874 0.000041609 13 1 0.000013929 -0.000073257 0.000003061 14 8 -0.000112600 0.000110101 -0.000027323 15 6 -0.000206855 0.000271082 0.000251534 16 6 0.000098935 -0.000092170 -0.000123974 17 6 0.000103626 -0.000068222 0.000061252 18 6 -0.000101868 0.000180154 0.000045680 19 6 0.000077820 -0.000224482 -0.000187359 20 6 0.000148920 -0.000025750 0.000053442 21 1 0.000088083 -0.000010057 0.000012645 22 1 0.000020745 -0.000010137 0.000030210 23 1 0.000033970 0.000023321 0.000039551 24 1 -0.000000582 0.000045198 -0.000004915 25 1 -0.000079618 0.000045325 -0.000014738 26 8 -0.000202266 0.000446694 0.000209292 27 1 -0.000048358 0.000005723 -0.000158857 28 1 -0.000232863 -0.000221570 -0.000015032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446694 RMS 0.000123723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377512 RMS 0.000088751 Search for a local minimum. Step number 23 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -6.95D-06 DEPred=-6.84D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.4142D-01 4.3685D-01 Trust test= 1.02D+00 RLast= 1.46D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 0 -1 -1 -1 1 -1 -1 1 -1 -1 0 1 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00007 0.00099 0.00123 0.00597 0.01397 Eigenvalues --- 0.01691 0.01846 0.02046 0.02068 0.02097 Eigenvalues --- 0.02120 0.02126 0.02136 0.02137 0.02144 Eigenvalues --- 0.02147 0.02148 0.02152 0.02154 0.02167 Eigenvalues --- 0.02197 0.02270 0.03742 0.05095 0.06890 Eigenvalues --- 0.08371 0.14728 0.15654 0.15900 0.15982 Eigenvalues --- 0.15993 0.16000 0.16005 0.16012 0.16071 Eigenvalues --- 0.16119 0.16675 0.18239 0.20403 0.21881 Eigenvalues --- 0.21996 0.22016 0.22080 0.23227 0.23514 Eigenvalues --- 0.24401 0.25645 0.26239 0.27798 0.30008 Eigenvalues --- 0.32222 0.33834 0.34091 0.35030 0.35159 Eigenvalues --- 0.35181 0.35190 0.35198 0.35208 0.35234 Eigenvalues --- 0.35497 0.35532 0.36209 0.36822 0.41492 Eigenvalues --- 0.41987 0.42259 0.42571 0.45143 0.45677 Eigenvalues --- 0.45832 0.46214 0.46441 0.46636 0.46748 Eigenvalues --- 0.49190 0.53524 0.95527 Eigenvalue 1 is 7.40D-05 Eigenvector: D8 D10 D7 D12 D9 1 0.32794 0.30465 0.30417 0.30129 0.28088 D11 D6 D4 D5 D3 1 0.27751 0.27453 0.27344 0.25515 0.25405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.32580229D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13538 -0.07450 0.13549 -0.77979 0.84717 RFO-DIIS coefs: -0.26375 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02165906 RMS(Int)= 0.00017934 Iteration 2 RMS(Cart)= 0.00042569 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93147 -0.00013 0.00021 -0.00098 -0.00077 2.93070 R2 2.85971 -0.00027 -0.00197 0.00042 -0.00155 2.85816 R3 2.70567 0.00038 0.00354 -0.00159 0.00195 2.70762 R4 2.06033 -0.00006 -0.00108 0.00040 -0.00068 2.05966 R5 2.82065 0.00011 -0.00069 0.00087 0.00018 2.82082 R6 2.30119 0.00006 -0.00001 0.00006 0.00006 2.30124 R7 2.64642 -0.00001 -0.00000 0.00004 0.00004 2.64647 R8 2.64865 -0.00002 -0.00031 0.00015 -0.00016 2.64849 R9 2.62685 -0.00009 0.00018 -0.00039 -0.00021 2.62664 R10 2.04286 -0.00002 0.00011 -0.00013 -0.00002 2.04284 R11 2.63031 -0.00015 0.00005 -0.00033 -0.00028 2.63003 R12 2.04669 -0.00003 0.00002 -0.00013 -0.00011 2.04659 R13 2.63471 0.00004 0.00020 -0.00012 0.00007 2.63478 R14 2.04748 -0.00004 0.00007 -0.00020 -0.00013 2.04735 R15 2.62021 -0.00006 0.00029 -0.00031 -0.00002 2.62019 R16 2.04702 -0.00005 0.00005 -0.00021 -0.00016 2.04686 R17 2.04514 -0.00010 0.00008 -0.00027 -0.00019 2.04495 R18 2.63663 0.00006 -0.00056 0.00053 -0.00002 2.63661 R19 2.63706 -0.00032 0.00048 -0.00037 0.00011 2.63717 R20 2.63026 -0.00009 0.00071 -0.00050 0.00021 2.63047 R21 2.05034 -0.00009 -0.00022 -0.00012 -0.00034 2.05000 R22 2.62926 0.00005 -0.00035 0.00002 -0.00033 2.62892 R23 2.04765 -0.00004 0.00002 -0.00016 -0.00013 2.04751 R24 2.63186 -0.00018 0.00068 -0.00067 0.00001 2.63187 R25 2.04754 -0.00005 0.00010 -0.00025 -0.00015 2.04739 R26 2.62885 -0.00000 -0.00061 0.00013 -0.00048 2.62838 R27 2.04762 -0.00002 0.00007 -0.00019 -0.00012 2.04750 R28 2.04784 -0.00000 0.00050 -0.00030 0.00020 2.04804 R29 1.82482 -0.00005 0.00049 -0.00070 -0.00021 1.82461 A1 1.97143 0.00021 0.00221 -0.00019 0.00203 1.97346 A2 1.89124 -0.00005 -0.00617 0.00226 -0.00392 1.88732 A3 1.88859 -0.00003 0.00487 -0.00299 0.00187 1.89046 A4 1.99375 -0.00026 0.00054 -0.00178 -0.00124 1.99250 A5 1.88429 -0.00012 -0.00113 0.00056 -0.00054 1.88374 A6 1.82642 0.00027 -0.00007 0.00214 0.00206 1.82847 A7 2.06968 -0.00029 -0.00120 -0.00062 -0.00182 2.06786 A8 2.09854 0.00003 0.00050 0.00006 0.00056 2.09910 A9 2.11470 0.00026 0.00067 0.00051 0.00119 2.11589 A10 2.14411 -0.00010 -0.00094 0.00017 -0.00077 2.14334 A11 2.06169 0.00015 0.00153 -0.00060 0.00093 2.06262 A12 2.07736 -0.00005 -0.00058 0.00041 -0.00016 2.07720 A13 2.09966 0.00009 0.00068 -0.00034 0.00035 2.10000 A14 2.10510 -0.00004 0.00166 -0.00151 0.00015 2.10525 A15 2.07829 -0.00005 -0.00234 0.00182 -0.00052 2.07778 A16 2.09706 -0.00004 -0.00023 0.00004 -0.00019 2.09687 A17 2.08969 0.00006 -0.00015 0.00029 0.00014 2.08983 A18 2.09644 -0.00001 0.00038 -0.00033 0.00006 2.09649 A19 2.09412 0.00001 -0.00033 0.00029 -0.00004 2.09408 A20 2.09452 -0.00004 0.00019 -0.00034 -0.00015 2.09438 A21 2.09454 0.00003 0.00014 0.00004 0.00018 2.09473 A22 2.09340 0.00003 0.00024 -0.00005 0.00019 2.09359 A23 2.09609 -0.00003 -0.00006 -0.00009 -0.00014 2.09595 A24 2.09369 -0.00000 -0.00019 0.00014 -0.00005 2.09365 A25 2.10476 -0.00003 0.00020 -0.00035 -0.00015 2.10461 A26 2.07312 0.00004 0.00076 -0.00033 0.00043 2.07355 A27 2.10530 -0.00001 -0.00097 0.00068 -0.00028 2.10502 A28 2.07836 -0.00001 0.00177 -0.00160 0.00017 2.07853 A29 2.13145 -0.00009 -0.00157 0.00144 -0.00013 2.13132 A30 2.07330 0.00010 -0.00019 0.00020 0.00000 2.07330 A31 2.10834 -0.00005 -0.00006 0.00010 0.00004 2.10838 A32 2.08801 0.00004 -0.00043 0.00037 -0.00006 2.08795 A33 2.08682 0.00001 0.00049 -0.00046 0.00002 2.08685 A34 2.09454 -0.00004 -0.00005 -0.00014 -0.00019 2.09435 A35 2.09095 0.00003 0.00001 0.00006 0.00007 2.09103 A36 2.09766 0.00001 0.00003 0.00008 0.00011 2.09777 A37 2.08735 -0.00001 0.00028 -0.00019 0.00009 2.08745 A38 2.09833 0.00002 0.00004 0.00008 0.00013 2.09845 A39 2.09749 -0.00001 -0.00032 0.00010 -0.00022 2.09727 A40 2.09828 0.00007 -0.00061 0.00079 0.00018 2.09847 A41 2.09554 -0.00001 0.00010 -0.00020 -0.00010 2.09544 A42 2.08936 -0.00005 0.00050 -0.00059 -0.00009 2.08927 A43 2.10454 -0.00006 0.00062 -0.00075 -0.00013 2.10440 A44 2.10380 -0.00006 -0.00042 0.00085 0.00042 2.10422 A45 2.07484 0.00012 -0.00020 -0.00009 -0.00029 2.07456 A46 1.91326 0.00007 -0.00034 -0.00161 -0.00194 1.91132 D1 2.82282 0.00008 -0.02128 -0.00057 -0.02186 2.80096 D2 -0.34320 0.00001 -0.02216 -0.00275 -0.02493 -0.36813 D3 -1.23323 -0.00015 -0.02380 -0.00127 -0.02508 -1.25831 D4 1.88394 -0.00022 -0.02469 -0.00346 -0.02815 1.85579 D5 0.73779 0.00012 -0.02457 0.00085 -0.02370 0.71408 D6 -2.42824 0.00006 -0.02546 -0.00133 -0.02677 -2.45501 D7 -1.63225 -0.00008 -0.03352 0.00089 -0.03264 -1.66489 D8 1.49561 -0.00002 -0.03141 0.00353 -0.02789 1.46773 D9 2.47877 0.00003 -0.02736 -0.00059 -0.02795 2.45082 D10 -0.67655 0.00009 -0.02524 0.00205 -0.02319 -0.69974 D11 0.45526 -0.00008 -0.02684 -0.00258 -0.02942 0.42584 D12 -2.70006 -0.00001 -0.02473 0.00006 -0.02467 -2.72472 D13 -0.98777 -0.00008 -0.02756 -0.00164 -0.02920 -1.01697 D14 1.22654 -0.00004 -0.02919 -0.00140 -0.03060 1.19594 D15 -2.99976 -0.00015 -0.03032 -0.00027 -0.03059 -3.03036 D16 0.02042 -0.00005 0.02661 -0.00370 0.02291 0.04333 D17 -3.11395 -0.00002 0.02345 -0.00069 0.02276 -3.09119 D18 -3.09651 0.00002 0.02752 -0.00149 0.02602 -3.07049 D19 0.05231 0.00005 0.02435 0.00152 0.02587 0.07818 D20 -3.13202 0.00001 -0.00336 0.00149 -0.00188 -3.13390 D21 0.02756 -0.00002 -0.00364 0.00281 -0.00084 0.02672 D22 0.00229 -0.00002 -0.00017 -0.00156 -0.00173 0.00056 D23 -3.12132 -0.00005 -0.00046 -0.00024 -0.00068 -3.12200 D24 3.13034 -0.00002 0.00178 -0.00162 0.00016 3.13050 D25 -0.00870 0.00001 0.00332 -0.00156 0.00175 -0.00694 D26 -0.00431 0.00001 -0.00126 0.00128 0.00002 -0.00430 D27 3.13984 0.00004 0.00028 0.00134 0.00161 3.14145 D28 0.00132 0.00001 0.00109 0.00093 0.00202 0.00334 D29 -3.13850 0.00000 0.00093 0.00073 0.00166 -3.13684 D30 3.12521 0.00004 0.00140 -0.00041 0.00100 3.12620 D31 -0.01462 0.00003 0.00125 -0.00060 0.00064 -0.01397 D32 -0.00297 0.00001 -0.00059 0.00001 -0.00058 -0.00355 D33 3.13919 -0.00000 -0.00031 -0.00081 -0.00111 3.13808 D34 3.13684 0.00002 -0.00043 0.00020 -0.00022 3.13662 D35 -0.00418 0.00000 -0.00015 -0.00061 -0.00076 -0.00494 D36 0.00096 -0.00002 -0.00083 -0.00029 -0.00113 -0.00017 D37 -3.14087 -0.00003 -0.00106 -0.00054 -0.00160 3.14071 D38 -3.14120 -0.00000 -0.00111 0.00052 -0.00059 3.14139 D39 0.00015 -0.00002 -0.00134 0.00027 -0.00107 -0.00091 D40 0.00271 0.00001 0.00177 -0.00036 0.00141 0.00412 D41 -3.14149 -0.00003 0.00021 -0.00042 -0.00022 3.14148 D42 -3.13865 0.00002 0.00200 -0.00011 0.00188 -3.13677 D43 0.00034 -0.00001 0.00044 -0.00018 0.00026 0.00060 D44 3.12285 0.00004 0.00124 0.00251 0.00373 3.12659 D45 -0.02282 0.00004 0.00069 0.00299 0.00367 -0.01915 D46 -0.00547 -0.00002 -0.00080 -0.00006 -0.00086 -0.00633 D47 3.13203 -0.00003 -0.00135 0.00043 -0.00092 3.13112 D48 -3.12716 -0.00006 -0.00272 -0.00176 -0.00449 -3.13165 D49 0.01756 -0.00004 -0.00255 -0.00213 -0.00468 0.01287 D50 0.00075 0.00000 -0.00061 0.00086 0.00025 0.00100 D51 -3.13772 0.00003 -0.00044 0.00049 0.00005 -3.13767 D52 0.00569 0.00002 0.00134 -0.00060 0.00074 0.00643 D53 3.13835 -0.00000 0.00004 -0.00010 -0.00006 3.13829 D54 -3.13182 0.00002 0.00189 -0.00109 0.00080 -3.13102 D55 0.00084 0.00000 0.00059 -0.00059 0.00000 0.00084 D56 -0.00111 -0.00000 -0.00046 0.00045 -0.00001 -0.00112 D57 3.13511 -0.00001 -0.00049 0.00029 -0.00020 3.13491 D58 -3.13373 0.00002 0.00084 -0.00005 0.00079 -3.13294 D59 0.00249 0.00002 0.00081 -0.00022 0.00060 0.00309 D60 -0.00358 -0.00002 -0.00094 0.00034 -0.00060 -0.00417 D61 3.13874 -0.00000 0.00069 -0.00010 0.00059 3.13933 D62 -3.13980 -0.00001 -0.00091 0.00051 -0.00040 -3.14020 D63 0.00252 0.00001 0.00072 0.00006 0.00079 0.00330 D64 0.00377 0.00002 0.00149 -0.00101 0.00047 0.00424 D65 -3.14090 -0.00001 0.00131 -0.00064 0.00067 -3.14023 D66 -3.13855 -0.00000 -0.00014 -0.00056 -0.00071 -3.13926 D67 -0.00003 -0.00003 -0.00032 -0.00019 -0.00051 -0.00054 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.137512 0.001800 NO RMS Displacement 0.021675 0.001200 NO Predicted change in Energy=-1.356495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041011 0.238019 -0.003736 2 6 0 -0.008714 -0.039332 1.521777 3 6 0 1.314114 -0.063732 2.212957 4 6 0 2.520127 0.202713 1.552804 5 6 0 3.724301 0.156787 2.245507 6 6 0 3.739229 -0.158735 3.600941 7 6 0 2.543974 -0.425371 4.267460 8 6 0 1.341424 -0.375687 3.579045 9 1 0 0.407547 -0.580848 4.085806 10 1 0 2.553653 -0.671911 5.322139 11 1 0 4.679451 -0.197076 4.137865 12 1 0 4.650969 0.368811 1.726627 13 1 0 2.527663 0.463744 0.503797 14 8 0 -1.046202 -0.203197 2.137989 15 6 0 -1.325547 -0.214769 -0.661403 16 6 0 -1.371713 -1.471233 -1.266249 17 6 0 -2.540582 -1.930941 -1.866280 18 6 0 -3.679118 -1.131556 -1.874368 19 6 0 -3.640537 0.126685 -1.278529 20 6 0 -2.472578 0.579999 -0.674443 21 1 0 -2.467709 1.562193 -0.216356 22 1 0 -4.522324 0.756282 -1.282377 23 1 0 -4.589114 -1.483035 -2.345740 24 1 0 -2.557539 -2.908125 -2.334030 25 1 0 -0.485117 -2.096318 -1.272627 26 8 0 0.268645 1.621354 -0.212182 27 1 0 -0.369643 2.169599 0.261409 28 1 0 0.782796 -0.304020 -0.467921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550857 0.000000 3 C 2.615559 1.492716 0.000000 4 C 2.997248 2.540587 1.400450 0.000000 5 C 4.386715 3.807578 2.420473 1.389958 0.000000 6 C 5.238447 4.287686 2.795837 2.410751 1.391754 7 C 5.036403 3.768822 2.421636 2.786470 2.412546 8 C 3.888970 2.483618 1.401520 2.414444 2.782077 9 H 4.194771 2.653442 2.144024 3.390142 3.864151 10 H 5.993764 4.626946 3.401963 3.869622 3.394528 11 H 6.294834 5.371005 3.879245 3.391910 2.149081 12 H 5.002593 4.682007 3.399736 2.144362 1.083007 13 H 2.628047 2.778953 2.161518 1.081022 2.135349 14 O 2.406672 1.217765 2.365621 3.636744 4.785274 15 C 1.512473 2.555602 3.905453 4.457153 5.838591 16 C 2.507239 3.417777 4.615149 5.088769 6.399394 17 C 3.797540 4.633300 5.914840 6.469420 7.779085 18 C 4.314026 5.118459 6.540553 7.208080 8.569936 19 C 3.820219 4.589053 6.064264 6.780561 8.164593 20 C 2.545450 3.358210 4.805258 5.479970 6.863419 21 H 2.772635 3.410666 4.779893 5.464120 6.810060 22 H 4.688889 5.372984 6.852283 7.611885 8.989559 23 H 5.397430 6.166201 7.592381 8.281407 9.637502 24 H 4.654181 5.440012 6.614783 7.111082 8.356277 25 H 2.693778 3.502406 4.417911 4.722298 5.930679 26 O 1.432813 2.416903 3.132702 3.193257 4.486285 27 H 1.977196 2.568691 3.410476 3.726541 4.974780 28 H 1.089923 2.157649 2.743564 2.712642 4.028336 6 7 8 9 10 6 C 0.000000 7 C 1.394266 0.000000 8 C 2.407699 1.386546 0.000000 9 H 3.393137 2.149765 1.082139 0.000000 10 H 2.152082 1.083154 2.143740 2.478424 0.000000 11 H 1.083409 2.151552 3.389189 4.289424 2.479312 12 H 2.150030 3.394995 3.865076 4.947141 4.290634 13 H 3.383441 3.867293 3.401317 4.291486 4.950435 14 O 5.004253 4.180116 2.794128 2.459674 4.828815 15 C 6.619869 6.269867 5.011988 5.066914 7.145624 16 C 7.178713 6.859181 5.660231 5.709908 7.710660 17 C 8.512770 8.108158 6.865883 6.778019 8.899986 18 C 9.271314 8.771979 7.450966 7.247605 9.531444 19 C 8.851646 8.325319 6.976270 6.757490 9.087055 20 C 7.577016 7.113295 5.792418 5.683542 7.923968 21 H 7.487284 7.012273 5.715762 5.600742 7.802577 22 H 9.640399 9.062536 7.700540 7.410056 9.784110 23 H 10.318822 9.784376 8.455802 8.194226 10.510633 24 H 9.079224 8.704549 7.521942 7.444612 9.473218 25 H 6.734315 6.531464 5.462192 5.639708 7.399595 26 O 5.454684 5.425256 4.417288 4.831324 6.411633 27 H 5.784154 5.592091 4.518068 4.774410 6.498525 28 H 5.031624 5.053742 4.085968 4.577541 6.065977 11 12 13 14 15 11 H 0.000000 12 H 2.476915 0.000000 13 H 4.274731 2.452091 0.000000 14 O 6.064869 5.740572 3.985964 0.000000 15 C 7.687216 6.462352 4.082316 2.813319 0.000000 16 C 8.212461 6.972500 4.699185 3.647289 1.395233 17 C 9.549080 8.361593 6.085959 4.610037 2.423487 18 C 10.338562 9.198293 6.835553 4.888058 2.801978 19 C 9.932993 8.822621 6.429385 4.302557 2.420044 20 C 8.655268 7.520283 5.138500 3.249264 1.395530 21 H 8.551968 7.474952 5.165167 3.268061 2.158748 22 H 10.721967 9.661963 7.278620 4.970204 3.398224 23 H 11.384073 10.266091 7.909383 5.856111 3.885404 24 H 10.080140 8.898866 6.729194 5.440564 3.401420 25 H 7.717079 6.438304 4.334334 3.940942 2.149452 26 O 6.456378 4.953040 2.637395 3.252863 2.472770 27 H 6.791275 5.531387 3.370916 3.099911 2.729568 28 H 6.033956 4.497944 2.139687 3.185305 2.119083 16 17 18 19 20 16 C 0.000000 17 C 1.391986 0.000000 18 C 2.410251 1.391167 0.000000 19 C 2.775078 2.406070 1.392725 0.000000 20 C 2.402019 2.780273 2.413499 1.390878 0.000000 21 H 3.391926 3.863877 3.387152 2.136451 1.083777 22 H 3.858554 3.389604 2.150671 1.083493 2.145254 23 H 3.393687 2.151043 1.083431 2.151728 3.395448 24 H 2.147323 1.083497 2.150680 3.390728 3.863736 25 H 1.084814 2.145859 3.390353 3.859850 3.386812 26 O 3.655944 4.821473 5.091778 4.318892 2.968570 27 H 4.073518 5.104358 5.139241 4.152548 2.797318 28 H 2.577135 3.955645 4.750956 4.517573 3.379586 21 22 23 24 25 21 H 0.000000 22 H 2.450987 0.000000 23 H 4.278791 2.479868 0.000000 24 H 4.947358 4.288850 2.481596 0.000000 25 H 4.293143 4.943325 4.286080 2.465875 0.000000 26 O 2.736996 4.984681 6.147123 5.745062 3.938754 27 H 2.235863 4.650322 6.159781 6.107903 4.534826 28 H 3.756570 5.471003 5.811514 4.628344 2.338266 26 27 28 26 O 0.000000 27 H 0.965542 0.000000 28 H 2.009183 2.824682 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 0.482553 -0.763346 0.154095 2 6 0 -0.479860 0.445227 0.289260 3 6 0 -1.935999 0.226453 0.044317 4 6 0 -2.474890 -1.031716 -0.252103 5 6 0 -3.838501 -1.175002 -0.480179 6 6 0 -4.677566 -0.066298 -0.419157 7 6 0 -4.150985 1.190635 -0.124526 8 6 0 -2.791621 1.334678 0.107616 9 1 0 -2.371636 2.305242 0.337055 10 1 0 -4.802294 2.054810 -0.077395 11 1 0 -5.739606 -0.180084 -0.600542 12 1 0 -4.245824 -2.153143 -0.704304 13 1 0 -1.841600 -1.907009 -0.289730 14 8 0 -0.051744 1.537210 0.616737 15 6 0 1.925253 -0.353244 -0.040860 16 6 0 2.439338 -0.275422 -1.335594 17 6 0 3.756849 0.115388 -1.557082 18 6 0 4.580432 0.426680 -0.479977 19 6 0 4.077739 0.345772 0.816339 20 6 0 2.758882 -0.039041 1.033311 21 1 0 2.390430 -0.093326 2.051087 22 1 0 4.713260 0.584506 1.660778 23 1 0 5.608309 0.725308 -0.647643 24 1 0 4.140337 0.167334 -2.569112 25 1 0 1.806173 -0.526092 -2.180039 26 8 0 0.266004 -1.633098 1.271946 27 1 0 0.419313 -1.147871 2.092508 28 1 0 0.179305 -1.347152 -0.714895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5553318 0.2533026 0.2472585 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 988.7486859631 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= 503 1.00D-06 EigRej= 5.59D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999522 0.030908 -0.000136 -0.000343 Ang= 3.54 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= 15025932. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 777 739. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2208 861. Error on total polarization charges = 0.01839 SCF Done: E(RB3LYP) = -691.367972387 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 0.000088034 -0.000166603 -0.000003971 2 6 0.000004224 0.000095455 -0.000002602 3 6 0.000024916 -0.000025087 -0.000051019 4 6 0.000009582 0.000056482 0.000060244 5 6 -0.000000335 -0.000004796 -0.000021465 6 6 -0.000003803 -0.000004988 -0.000016030 7 6 -0.000023613 0.000007216 -0.000001101 8 6 -0.000006344 0.000004942 0.000040515 9 1 0.000011361 -0.000014733 -0.000011381 10 1 0.000008941 -0.000007452 0.000002528 11 1 0.000003758 0.000012819 0.000001355 12 1 0.000013074 -0.000006417 0.000015114 13 1 0.000008338 -0.000027314 0.000000837 14 8 -0.000005085 0.000046341 0.000004786 15 6 -0.000160346 0.000149294 -0.000045681 16 6 -0.000044181 -0.000106551 -0.000039545 17 6 0.000153089 -0.000039411 0.000049512 18 6 -0.000080842 0.000169357 -0.000007257 19 6 -0.000051078 -0.000178499 -0.000074169 20 6 0.000090930 0.000023981 0.000065560 21 1 0.000081475 -0.000102827 -0.000034054 22 1 -0.000007374 0.000022823 -0.000004286 23 1 -0.000006539 -0.000002840 0.000011417 24 1 -0.000001287 -0.000001195 -0.000006432 25 1 0.000000089 0.000004667 0.000009506 26 8 0.000007025 0.000009207 0.000050675 27 1 -0.000005086 0.000085607 0.000065251 28 1 -0.000108922 0.000000522 -0.000058307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178499 RMS 0.000059003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196648 RMS 0.000042842 Search for a local minimum. Step number 24 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -5.29D-06 DEPred=-1.36D-05 R= 3.90D-01 Trust test= 3.90D-01 RLast= 1.17D-01 DXMaxT set to 1.41D-01 ITU= 0 1 1 -1 1 0 -1 -1 -1 1 -1 -1 1 -1 -1 0 1 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00015 0.00026 0.00300 0.00650 0.01363 Eigenvalues --- 0.01471 0.01825 0.02047 0.02074 0.02099 Eigenvalues --- 0.02118 0.02123 0.02134 0.02138 0.02144 Eigenvalues --- 0.02147 0.02148 0.02154 0.02155 0.02168 Eigenvalues --- 0.02203 0.02338 0.03445 0.05104 0.06613 Eigenvalues --- 0.08640 0.13650 0.15715 0.15921 0.15943 Eigenvalues --- 0.15991 0.15999 0.16003 0.16005 0.16045 Eigenvalues --- 0.16168 0.16683 0.18799 0.21142 0.21735 Eigenvalues --- 0.21999 0.22026 0.22091 0.23223 0.23379 Eigenvalues --- 0.24454 0.25506 0.26155 0.28412 0.28644 Eigenvalues --- 0.32107 0.33885 0.34140 0.35029 0.35156 Eigenvalues --- 0.35183 0.35196 0.35198 0.35199 0.35229 Eigenvalues --- 0.35443 0.35541 0.36512 0.36853 0.41418 Eigenvalues --- 0.41999 0.42044 0.42452 0.45089 0.45628 Eigenvalues --- 0.46055 0.46255 0.46295 0.46693 0.47955 Eigenvalues --- 0.49169 0.54320 0.93898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.13462568D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27572 0.25238 0.37117 -0.01327 -0.34752 RFO-DIIS coefs: -0.70512 0.16663 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03316307 RMS(Int)= 0.00022381 Iteration 2 RMS(Cart)= 0.00068228 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93070 -0.00000 0.00022 -0.00002 0.00019 2.93089 R2 2.85816 0.00007 -0.00037 0.00060 0.00023 2.85839 R3 2.70762 0.00008 0.00001 0.00060 0.00061 2.70823 R4 2.05966 -0.00006 -0.00048 -0.00019 -0.00068 2.05898 R5 2.82082 0.00005 -0.00088 0.00015 -0.00073 2.82009 R6 2.30124 0.00000 0.00012 -0.00006 0.00006 2.30130 R7 2.64647 0.00001 0.00010 -0.00013 -0.00003 2.64644 R8 2.64849 0.00003 -0.00009 0.00013 0.00004 2.64853 R9 2.62664 -0.00000 0.00009 0.00002 0.00010 2.62674 R10 2.04284 -0.00001 0.00014 -0.00003 0.00011 2.04294 R11 2.63003 -0.00002 0.00014 -0.00006 0.00008 2.63012 R12 2.04659 0.00000 0.00002 -0.00002 0.00001 2.04659 R13 2.63478 0.00000 0.00002 -0.00002 -0.00001 2.63477 R14 2.04735 0.00000 0.00004 -0.00002 0.00002 2.04737 R15 2.62019 -0.00001 0.00009 -0.00013 -0.00004 2.62016 R16 2.04686 0.00000 0.00004 -0.00001 0.00003 2.04690 R17 2.04495 -0.00001 0.00016 -0.00007 0.00009 2.04504 R18 2.63661 0.00007 -0.00007 0.00042 0.00035 2.63695 R19 2.63717 -0.00017 0.00036 -0.00036 0.00000 2.63717 R20 2.63047 -0.00007 0.00004 -0.00025 -0.00021 2.63026 R21 2.05000 -0.00000 0.00013 0.00000 0.00013 2.05013 R22 2.62892 0.00011 -0.00008 0.00028 0.00019 2.62912 R23 2.04751 0.00000 0.00004 -0.00000 0.00003 2.04755 R24 2.63187 -0.00010 0.00021 -0.00033 -0.00012 2.63174 R25 2.04739 0.00000 0.00006 -0.00003 0.00003 2.04742 R26 2.62838 0.00009 0.00006 0.00023 0.00029 2.62867 R27 2.04750 0.00002 0.00001 0.00002 0.00004 2.04754 R28 2.04804 -0.00011 0.00019 -0.00057 -0.00038 2.04766 R29 1.82461 0.00009 0.00004 0.00011 0.00015 1.82476 A1 1.97346 0.00011 -0.00067 0.00042 -0.00025 1.97321 A2 1.88732 -0.00020 -0.00381 -0.00106 -0.00487 1.88245 A3 1.89046 0.00007 0.00301 0.00080 0.00381 1.89427 A4 1.99250 0.00009 0.00206 -0.00066 0.00139 1.99389 A5 1.88374 -0.00013 0.00028 -0.00003 0.00025 1.88399 A6 1.82847 0.00005 -0.00067 0.00065 -0.00001 1.82846 A7 2.06786 0.00006 0.00049 0.00136 0.00184 2.06970 A8 2.09910 -0.00004 -0.00086 -0.00069 -0.00155 2.09755 A9 2.11589 -0.00003 0.00032 -0.00071 -0.00039 2.11550 A10 2.14334 0.00007 -0.00049 0.00073 0.00023 2.14358 A11 2.06262 -0.00004 0.00034 -0.00072 -0.00038 2.06224 A12 2.07720 -0.00002 0.00018 -0.00001 0.00016 2.07736 A13 2.10000 0.00002 -0.00014 -0.00001 -0.00015 2.09985 A14 2.10525 -0.00000 0.00039 -0.00033 0.00006 2.10531 A15 2.07778 -0.00001 -0.00030 0.00035 0.00005 2.07783 A16 2.09687 -0.00001 0.00002 -0.00002 -0.00000 2.09687 A17 2.08983 0.00002 -0.00024 0.00023 -0.00001 2.08981 A18 2.09649 -0.00002 0.00022 -0.00021 0.00001 2.09650 A19 2.09408 0.00001 -0.00000 0.00007 0.00006 2.09414 A20 2.09438 -0.00001 0.00010 -0.00007 0.00004 2.09442 A21 2.09473 0.00000 -0.00010 -0.00000 -0.00010 2.09462 A22 2.09359 0.00000 0.00002 -0.00006 -0.00004 2.09356 A23 2.09595 -0.00001 0.00003 0.00003 0.00006 2.09601 A24 2.09365 0.00001 -0.00005 0.00003 -0.00002 2.09362 A25 2.10461 0.00000 -0.00008 0.00003 -0.00005 2.10456 A26 2.07355 -0.00000 0.00022 -0.00003 0.00019 2.07373 A27 2.10502 -0.00000 -0.00014 -0.00000 -0.00014 2.10488 A28 2.07853 -0.00006 -0.00118 -0.00011 -0.00129 2.07724 A29 2.13132 0.00005 0.00124 0.00006 0.00131 2.13263 A30 2.07330 0.00001 -0.00008 0.00005 -0.00003 2.07327 A31 2.10838 -0.00000 0.00007 -0.00002 0.00005 2.10843 A32 2.08795 -0.00001 -0.00016 0.00025 0.00009 2.08805 A33 2.08685 0.00001 0.00009 -0.00023 -0.00015 2.08670 A34 2.09435 -0.00001 0.00005 -0.00003 0.00002 2.09437 A35 2.09103 0.00001 -0.00013 0.00007 -0.00006 2.09097 A36 2.09777 0.00000 0.00008 -0.00004 0.00004 2.09781 A37 2.08745 -0.00002 0.00001 -0.00005 -0.00004 2.08741 A38 2.09845 0.00001 0.00000 -0.00001 -0.00001 2.09844 A39 2.09727 0.00000 -0.00002 0.00006 0.00005 2.09732 A40 2.09847 0.00001 -0.00005 0.00016 0.00012 2.09858 A41 2.09544 0.00001 -0.00008 -0.00001 -0.00009 2.09536 A42 2.08927 -0.00001 0.00012 -0.00015 -0.00003 2.08925 A43 2.10440 0.00001 -0.00001 -0.00011 -0.00012 2.10428 A44 2.10422 -0.00009 0.00061 -0.00102 -0.00041 2.10381 A45 2.07456 0.00008 -0.00061 0.00114 0.00053 2.07509 A46 1.91132 0.00008 -0.00073 0.00062 -0.00012 1.91120 D1 2.80096 -0.00003 -0.03727 0.00099 -0.03629 2.76467 D2 -0.36813 -0.00004 -0.03949 -0.00059 -0.04008 -0.40821 D3 -1.25831 0.00002 -0.03808 -0.00040 -0.03847 -1.29678 D4 1.85579 0.00001 -0.04030 -0.00198 -0.04226 1.81353 D5 0.71408 0.00001 -0.03925 0.00022 -0.03904 0.67505 D6 -2.45501 0.00000 -0.04147 -0.00135 -0.04283 -2.49783 D7 -1.66489 -0.00005 0.01413 -0.00104 0.01308 -1.65181 D8 1.46773 -0.00005 0.01255 -0.00061 0.01194 1.47967 D9 2.45082 0.00005 0.01822 0.00060 0.01882 2.46964 D10 -0.69974 0.00005 0.01664 0.00103 0.01768 -0.68207 D11 0.42584 0.00002 0.01767 0.00019 0.01786 0.44371 D12 -2.72472 0.00002 0.01610 0.00063 0.01672 -2.70800 D13 -1.01697 0.00002 0.01019 0.00060 0.01080 -1.00617 D14 1.19594 0.00007 0.00777 -0.00019 0.00758 1.20352 D15 -3.03036 -0.00001 0.00879 -0.00016 0.00862 -3.02173 D16 0.04333 0.00002 0.04268 -0.00166 0.04101 0.08434 D17 -3.09119 0.00001 0.03924 -0.00197 0.03727 -3.05392 D18 -3.07049 0.00003 0.04493 -0.00007 0.04486 -3.02563 D19 0.07818 0.00002 0.04149 -0.00038 0.04112 0.11930 D20 -3.13390 -0.00000 -0.00469 -0.00102 -0.00571 -3.13961 D21 0.02672 -0.00002 -0.00152 -0.00202 -0.00353 0.02319 D22 0.00056 0.00000 -0.00122 -0.00071 -0.00194 -0.00137 D23 -3.12200 -0.00001 0.00195 -0.00171 0.00024 -3.12176 D24 3.13050 0.00001 0.00219 0.00118 0.00337 3.13387 D25 -0.00694 0.00002 0.00306 0.00122 0.00427 -0.00267 D26 -0.00430 -0.00000 -0.00111 0.00088 -0.00023 -0.00453 D27 3.14145 0.00001 -0.00024 0.00091 0.00068 -3.14106 D28 0.00334 -0.00000 0.00252 -0.00002 0.00250 0.00583 D29 -3.13684 -0.00000 0.00225 -0.00019 0.00206 -3.13477 D30 3.12620 0.00001 -0.00060 0.00095 0.00035 3.12656 D31 -0.01397 0.00001 -0.00086 0.00078 -0.00008 -0.01405 D32 -0.00355 0.00001 -0.00148 0.00061 -0.00088 -0.00443 D33 3.13808 0.00000 -0.00152 0.00035 -0.00117 3.13690 D34 3.13662 0.00000 -0.00122 0.00077 -0.00045 3.13617 D35 -0.00494 0.00000 -0.00125 0.00051 -0.00074 -0.00568 D36 -0.00017 -0.00000 -0.00084 -0.00044 -0.00128 -0.00145 D37 3.14071 -0.00001 -0.00061 -0.00052 -0.00113 3.13959 D38 3.14139 -0.00000 -0.00080 -0.00018 -0.00098 3.14041 D39 -0.00091 -0.00001 -0.00057 -0.00026 -0.00083 -0.00174 D40 0.00412 0.00000 0.00213 -0.00030 0.00183 0.00595 D41 3.14148 -0.00001 0.00125 -0.00034 0.00091 -3.14080 D42 -3.13677 0.00001 0.00191 -0.00023 0.00168 -3.13509 D43 0.00060 -0.00000 0.00102 -0.00027 0.00076 0.00135 D44 3.12659 0.00002 -0.00195 0.00075 -0.00120 3.12538 D45 -0.01915 0.00001 -0.00240 0.00100 -0.00140 -0.02055 D46 -0.00633 0.00001 -0.00044 0.00033 -0.00011 -0.00644 D47 3.13112 0.00001 -0.00088 0.00058 -0.00030 3.13081 D48 -3.13165 -0.00001 0.00233 -0.00091 0.00141 -3.13023 D49 0.01287 -0.00000 0.00305 -0.00048 0.00257 0.01544 D50 0.00100 -0.00001 0.00075 -0.00048 0.00027 0.00127 D51 -3.13767 0.00000 0.00147 -0.00005 0.00142 -3.13625 D52 0.00643 -0.00000 -0.00015 -0.00002 -0.00016 0.00627 D53 3.13829 -0.00001 -0.00024 0.00017 -0.00007 3.13822 D54 -3.13102 0.00001 0.00030 -0.00027 0.00003 -3.13098 D55 0.00084 -0.00000 0.00020 -0.00008 0.00013 0.00097 D56 -0.00112 -0.00001 0.00042 -0.00016 0.00027 -0.00085 D57 3.13491 0.00000 -0.00004 0.00029 0.00025 3.13516 D58 -3.13294 -0.00000 0.00052 -0.00035 0.00018 -3.13276 D59 0.00309 0.00001 0.00006 0.00010 0.00016 0.00325 D60 -0.00417 0.00001 -0.00011 0.00001 -0.00011 -0.00428 D61 3.13933 0.00000 -0.00040 -0.00043 -0.00083 3.13850 D62 -3.14020 -0.00000 0.00035 -0.00044 -0.00009 -3.14029 D63 0.00330 -0.00001 0.00006 -0.00087 -0.00081 0.00249 D64 0.00424 -0.00000 -0.00048 0.00032 -0.00016 0.00408 D65 -3.14023 -0.00001 -0.00119 -0.00011 -0.00130 -3.14153 D66 -3.13926 0.00001 -0.00020 0.00075 0.00055 -3.13870 D67 -0.00054 -0.00000 -0.00091 0.00033 -0.00058 -0.00113 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.159082 0.001800 NO RMS Displacement 0.033210 0.001200 NO Predicted change in Energy=-3.063255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044449 0.266747 -0.005698 2 6 0 -0.011697 0.004835 1.522636 3 6 0 1.312040 -0.049887 2.209491 4 6 0 2.519207 0.221979 1.553709 5 6 0 3.723650 0.153285 2.244166 6 6 0 3.737766 -0.193468 3.592003 7 6 0 2.541456 -0.467603 4.253561 8 6 0 1.338494 -0.392773 3.568186 9 1 0 0.403739 -0.602668 4.071482 10 1 0 2.550588 -0.739444 5.302026 11 1 0 4.678225 -0.250567 4.126862 12 1 0 4.651164 0.371566 1.729399 13 1 0 2.527441 0.506748 0.510842 14 8 0 -1.051114 -0.119015 2.144974 15 6 0 -1.325025 -0.202491 -0.659830 16 6 0 -1.364140 -1.471997 -1.237766 17 6 0 -2.528666 -1.948787 -1.832627 18 6 0 -3.670184 -1.154009 -1.862564 19 6 0 -3.638631 0.116881 -1.293932 20 6 0 -2.474791 0.587644 -0.694905 21 1 0 -2.474585 1.579751 -0.259175 22 1 0 -4.522526 0.743187 -1.315633 23 1 0 -4.576947 -1.519031 -2.329896 24 1 0 -2.540013 -2.935864 -2.279345 25 1 0 -0.475248 -2.093874 -1.227187 26 8 0 0.252703 1.652170 -0.220596 27 1 0 -0.386226 2.196714 0.256551 28 1 0 0.784213 -0.269730 -0.466852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550960 0.000000 3 C 2.616751 1.492328 0.000000 4 C 3.001014 2.540392 1.400433 0.000000 5 C 4.390141 3.807291 2.420402 1.390012 0.000000 6 C 5.240268 4.287199 2.795729 2.410835 1.391798 7 C 5.036613 3.768254 2.421606 2.786615 2.412624 8 C 3.888464 2.483019 1.401543 2.414564 2.782118 9 H 4.192870 2.652973 2.144199 3.390344 3.864241 10 H 5.993211 4.626342 3.401950 3.869780 3.394635 11 H 6.296771 5.370530 3.879147 3.392017 2.149152 12 H 5.007028 4.681828 3.399685 2.144408 1.083010 13 H 2.634205 2.779004 2.161585 1.081079 2.135477 14 O 2.405739 1.217798 2.365045 3.634978 4.783552 15 C 1.512596 2.555576 3.900051 4.456236 5.835142 16 C 2.506553 3.410272 4.589980 5.073684 6.375814 17 C 3.797051 4.627047 5.890294 6.454496 7.754380 18 C 4.314215 5.117326 6.528650 7.202278 8.558214 19 C 3.821014 4.593502 6.067201 6.785209 8.168393 20 C 2.546477 3.365114 4.814775 5.489080 6.873681 21 H 2.773769 3.423599 4.805056 5.483434 6.835177 22 H 4.689999 5.380382 6.862770 7.621730 9.001087 23 H 5.397632 6.164875 7.579221 8.274593 9.623856 24 H 4.653388 5.430944 6.581552 7.089427 8.320966 25 H 2.692612 3.490127 4.379845 4.697161 5.893281 26 O 1.433136 2.412982 3.150321 3.214132 4.513224 27 H 1.977462 2.558823 3.427141 3.744827 5.001729 28 H 1.089565 2.160306 2.736740 2.708256 4.021051 6 7 8 9 10 6 C 0.000000 7 C 1.394262 0.000000 8 C 2.407654 1.386527 0.000000 9 H 3.393093 2.149705 1.082188 0.000000 10 H 2.152129 1.083171 2.143724 2.478287 0.000000 11 H 1.083419 2.151496 3.389121 4.289320 2.479284 12 H 2.150081 3.395065 3.865117 4.947231 4.290737 13 H 3.383599 3.867493 3.401483 4.291745 4.950654 14 O 5.003280 4.180218 2.794764 2.462104 4.829510 15 C 6.611355 6.257905 5.000666 5.053126 7.131088 16 C 7.140781 6.813014 5.618375 5.662972 7.657062 17 C 8.472068 8.058644 6.822382 6.728265 8.841075 18 C 9.249468 8.744290 7.426936 7.218984 9.497432 19 C 8.853243 8.325249 6.976511 6.756195 9.085504 20 C 7.588385 7.124859 5.803130 5.693965 7.935917 21 H 7.521249 7.051037 5.751445 5.639353 7.845890 22 H 9.653736 9.076441 7.713212 7.422966 9.799007 23 H 10.293710 9.752901 8.429014 8.162390 10.471664 24 H 9.022415 8.636695 7.463494 7.378515 9.392319 25 H 6.677247 6.464044 5.401760 5.574246 7.322622 26 O 5.485249 5.454349 4.440226 4.850675 6.442007 27 H 5.817690 5.625477 4.543900 4.797320 6.534731 28 H 5.020318 5.040770 4.074789 4.566409 6.051501 11 12 13 14 15 11 H 0.000000 12 H 2.477016 0.000000 13 H 4.274927 2.452214 0.000000 14 O 6.063869 5.738410 3.983469 0.000000 15 C 7.678133 6.461640 4.088396 2.819383 0.000000 16 C 8.171983 6.956053 4.702921 3.656703 1.395416 17 C 9.504669 8.343981 6.089805 4.620881 2.423583 18 C 10.314328 9.190996 6.841178 4.898071 2.802093 19 C 9.934290 8.827575 6.436586 4.310100 2.420094 20 C 8.667046 7.530151 5.146134 3.254403 1.395531 21 H 8.587787 7.496028 5.173445 3.269864 2.158333 22 H 10.736019 9.672998 7.286559 4.976935 3.398293 23 H 11.355920 10.257205 7.914916 5.866516 3.885537 24 H 10.017648 8.872550 6.731702 5.452161 3.401522 25 H 7.656494 6.410920 4.335911 3.950084 2.149732 26 O 6.488918 4.978844 2.649798 3.230009 2.474251 27 H 6.827675 5.556594 3.377884 3.061179 2.734462 28 H 6.022118 4.493116 2.144213 3.195744 2.119114 16 17 18 19 20 16 C 0.000000 17 C 1.391873 0.000000 18 C 2.410254 1.391270 0.000000 19 C 2.775067 2.406076 1.392659 0.000000 20 C 2.402158 2.780431 2.413658 1.391033 0.000000 21 H 3.391740 3.863840 3.387294 2.136753 1.083577 22 H 3.858562 3.389614 2.150575 1.083513 2.145393 23 H 3.393683 2.151144 1.083448 2.151713 3.395634 24 H 2.147200 1.083515 2.150814 3.390760 3.863911 25 H 1.084884 2.145725 3.390378 3.859908 3.387040 26 O 3.661863 4.827168 5.095070 4.318754 2.966043 27 H 4.080287 5.112719 5.148046 4.160269 2.802942 28 H 2.579763 3.957239 4.750959 4.516091 3.377604 21 22 23 24 25 21 H 0.000000 22 H 2.451530 0.000000 23 H 4.279049 2.479783 0.000000 24 H 4.947338 4.288883 2.481747 0.000000 25 H 4.293009 4.943400 4.286064 2.465611 0.000000 26 O 2.728522 4.982786 6.150705 5.752197 3.946643 27 H 2.237825 4.657626 6.169166 6.116610 4.540766 28 H 3.752796 5.468812 5.811516 4.630753 2.343470 26 27 28 26 O 0.000000 27 H 0.965622 0.000000 28 H 2.009191 2.824285 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 0.484202 -0.783202 0.115411 2 6 0 -0.480694 0.406654 0.357680 3 6 0 -1.933227 0.217580 0.072297 4 6 0 -2.477406 -1.014728 -0.310454 5 6 0 -3.838722 -1.131479 -0.566040 6 6 0 -4.669435 -0.020865 -0.449630 7 6 0 -4.137121 1.210835 -0.070784 8 6 0 -2.780609 1.327579 0.191329 9 1 0 -2.356452 2.278316 0.486828 10 1 0 -4.781730 2.076721 0.018543 11 1 0 -5.729442 -0.113461 -0.653611 12 1 0 -4.250705 -2.090397 -0.855279 13 1 0 -1.850746 -1.891819 -0.392548 14 8 0 -0.056711 1.457833 0.802980 15 6 0 1.922516 -0.351906 -0.066746 16 6 0 2.411952 -0.155915 -1.358731 17 6 0 3.723728 0.259404 -1.568642 18 6 0 4.566558 0.477081 -0.483337 19 6 0 4.088716 0.277852 0.809518 20 6 0 2.775315 -0.131361 1.015659 21 1 0 2.426342 -0.279728 2.030717 22 1 0 4.739577 0.442424 1.659986 23 1 0 5.590104 0.794651 -0.642591 24 1 0 4.087847 0.403553 -2.578911 25 1 0 1.763866 -0.333090 -2.210533 26 8 0 0.283759 -1.733195 1.169553 27 1 0 0.437897 -1.306311 2.021866 28 1 0 0.172421 -1.303139 -0.789913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5360952 0.2537750 0.2481367 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 988.7219861636 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= 1.12D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.70D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999225 -0.039358 -0.001162 -0.000034 Ang= -4.51 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= 15133548. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2042 362. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1648 1633. Error on total polarization charges = 0.01841 SCF Done: E(RB3LYP) = -691.367957619 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 0.000172649 0.000101062 0.000124263 2 6 0.000000229 -0.000049604 -0.000025781 3 6 0.000097548 -0.000034382 -0.000031884 4 6 0.000003498 0.000005096 0.000049520 5 6 -0.000024069 -0.000010484 -0.000000813 6 6 -0.000002582 -0.000007966 -0.000034665 7 6 -0.000005577 0.000003955 -0.000006868 8 6 -0.000036981 0.000010733 0.000064249 9 1 0.000036660 0.000021417 -0.000034796 10 1 0.000016256 -0.000002151 -0.000009603 11 1 0.000002106 0.000013360 -0.000014662 12 1 0.000010888 -0.000007154 0.000014692 13 1 -0.000053649 -0.000021125 -0.000048652 14 8 -0.000150503 -0.000107950 -0.000001986 15 6 -0.000196715 0.000138927 -0.000011452 16 6 -0.000017649 -0.000121682 -0.000034856 17 6 0.000124785 -0.000052041 0.000067202 18 6 -0.000081113 0.000152337 0.000048216 19 6 -0.000008224 -0.000146868 -0.000110405 20 6 0.000217195 -0.000046314 0.000035902 21 1 0.000014407 0.000003879 0.000037196 22 1 0.000002902 0.000016809 0.000017323 23 1 0.000008213 0.000007218 0.000008026 24 1 -0.000007679 0.000010566 -0.000004321 25 1 -0.000041047 0.000032860 -0.000018988 26 8 -0.000048518 -0.000037208 -0.000031560 27 1 -0.000015566 0.000141669 -0.000053739 28 1 -0.000017465 -0.000014958 0.000008442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217195 RMS 0.000066606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233751 RMS 0.000058695 Search for a local minimum. Step number 25 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 1.48D-05 DEPred=-3.06D-06 R=-4.82D+00 Trust test=-4.82D+00 RLast= 1.35D-01 DXMaxT set to 7.07D-02 ITU= -1 0 1 1 -1 1 0 -1 -1 -1 1 -1 -1 1 -1 -1 0 1 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00020 0.00097 0.00208 0.00689 0.01283 Eigenvalues --- 0.01419 0.01800 0.02052 0.02074 0.02099 Eigenvalues --- 0.02118 0.02122 0.02132 0.02136 0.02141 Eigenvalues --- 0.02146 0.02148 0.02152 0.02155 0.02167 Eigenvalues --- 0.02204 0.02295 0.03415 0.05065 0.06347 Eigenvalues --- 0.08657 0.13247 0.15138 0.15879 0.15935 Eigenvalues --- 0.15989 0.15999 0.16002 0.16004 0.16021 Eigenvalues --- 0.16092 0.16513 0.18689 0.20467 0.21672 Eigenvalues --- 0.22001 0.22027 0.22068 0.23176 0.23429 Eigenvalues --- 0.24177 0.25367 0.26227 0.27573 0.28506 Eigenvalues --- 0.31795 0.33473 0.34169 0.35002 0.35150 Eigenvalues --- 0.35183 0.35195 0.35197 0.35198 0.35228 Eigenvalues --- 0.35421 0.35517 0.36459 0.36626 0.41384 Eigenvalues --- 0.41989 0.42011 0.42532 0.45068 0.45626 Eigenvalues --- 0.45962 0.46253 0.46312 0.46699 0.47179 Eigenvalues --- 0.48538 0.54166 0.93725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.13190377D-05. 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 13 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38371 0.11347 0.22891 0.00000 0.00000 En-DIIS coefs: 0.27392 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03944201 RMS(Int)= 0.00035203 Iteration 2 RMS(Cart)= 0.00130000 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93089 -0.00004 -0.00008 0.00049 0.00041 2.93130 R2 2.85839 -0.00003 0.00058 -0.00137 -0.00079 2.85760 R3 2.70823 0.00010 -0.00117 0.00053 -0.00064 2.70759 R4 2.05898 -0.00001 0.00086 -0.00050 0.00037 2.05935 R5 2.82009 0.00001 0.00081 -0.00026 0.00055 2.82064 R6 2.30130 0.00014 -0.00013 -0.00047 -0.00060 2.30071 R7 2.64644 -0.00007 0.00001 0.00030 0.00030 2.64674 R8 2.64853 0.00000 0.00006 -0.00038 -0.00033 2.64821 R9 2.62674 -0.00004 -0.00006 -0.00024 -0.00030 2.62645 R10 2.04294 0.00004 -0.00011 -0.00024 -0.00035 2.04259 R11 2.63012 -0.00004 -0.00001 -0.00030 -0.00031 2.62980 R12 2.04659 -0.00000 0.00002 -0.00021 -0.00019 2.04640 R13 2.63477 0.00001 -0.00005 -0.00025 -0.00030 2.63447 R14 2.04737 -0.00001 0.00001 -0.00023 -0.00022 2.04715 R15 2.62016 0.00001 -0.00001 -0.00018 -0.00019 2.61997 R16 2.04690 -0.00001 0.00001 -0.00024 -0.00022 2.04667 R17 2.04504 -0.00005 -0.00006 -0.00011 -0.00016 2.04487 R18 2.63695 0.00007 -0.00007 -0.00020 -0.00027 2.63668 R19 2.63717 -0.00023 -0.00030 0.00008 -0.00022 2.63695 R20 2.63026 -0.00008 -0.00009 -0.00044 -0.00054 2.62972 R21 2.05013 -0.00005 -0.00000 -0.00015 -0.00015 2.04998 R22 2.62912 0.00008 0.00015 -0.00017 -0.00002 2.62909 R23 2.04755 -0.00001 0.00001 -0.00021 -0.00020 2.04735 R24 2.63174 -0.00011 -0.00014 -0.00018 -0.00032 2.63143 R25 2.04742 -0.00001 -0.00000 -0.00022 -0.00022 2.04720 R26 2.62867 0.00004 0.00008 0.00010 0.00019 2.62886 R27 2.04754 0.00001 0.00002 -0.00025 -0.00023 2.04731 R28 2.04766 0.00002 -0.00000 -0.00036 -0.00036 2.04730 R29 1.82476 0.00006 -0.00005 -0.00074 -0.00079 1.82397 A1 1.97321 -0.00012 -0.00024 0.00061 0.00038 1.97359 A2 1.88245 0.00022 0.00602 -0.00144 0.00458 1.88703 A3 1.89427 -0.00004 -0.00430 0.00079 -0.00351 1.89076 A4 1.99389 -0.00009 -0.00128 0.00038 -0.00090 1.99300 A5 1.88399 0.00006 -0.00019 -0.00072 -0.00091 1.88309 A6 1.82846 -0.00003 -0.00038 0.00042 0.00003 1.82849 A7 2.06970 -0.00023 -0.00078 -0.00069 -0.00146 2.06824 A8 2.09755 0.00004 0.00111 -0.00005 0.00106 2.09861 A9 2.11550 0.00019 -0.00023 0.00062 0.00040 2.11589 A10 2.14358 -0.00017 0.00033 -0.00045 -0.00012 2.14346 A11 2.06224 0.00013 -0.00026 0.00094 0.00068 2.06292 A12 2.07736 0.00004 -0.00009 -0.00049 -0.00058 2.07679 A13 2.09985 0.00001 -0.00000 0.00036 0.00036 2.10021 A14 2.10531 -0.00006 -0.00028 0.00097 0.00070 2.10600 A15 2.07783 0.00005 0.00032 -0.00135 -0.00102 2.07681 A16 2.09687 -0.00001 0.00007 -0.00010 -0.00002 2.09684 A17 2.08981 0.00003 0.00006 -0.00008 -0.00002 2.08980 A18 2.09650 -0.00001 -0.00014 0.00018 0.00004 2.09655 A19 2.09414 0.00002 -0.00001 -0.00016 -0.00017 2.09397 A20 2.09442 -0.00002 -0.00002 0.00023 0.00021 2.09462 A21 2.09462 0.00001 0.00003 -0.00006 -0.00004 2.09459 A22 2.09356 -0.00000 -0.00005 0.00024 0.00019 2.09374 A23 2.09601 -0.00001 -0.00002 -0.00023 -0.00024 2.09576 A24 2.09362 0.00002 0.00007 -0.00001 0.00006 2.09368 A25 2.10456 -0.00005 0.00010 0.00014 0.00024 2.10480 A26 2.07373 0.00001 -0.00034 0.00149 0.00115 2.07489 A27 2.10488 0.00004 0.00025 -0.00164 -0.00139 2.10349 A28 2.07724 0.00007 0.00088 -0.00213 -0.00125 2.07599 A29 2.13263 -0.00012 -0.00101 0.00180 0.00078 2.13341 A30 2.07327 0.00005 0.00012 0.00038 0.00050 2.07377 A31 2.10843 -0.00003 -0.00010 -0.00009 -0.00019 2.10824 A32 2.08805 0.00002 -0.00003 0.00038 0.00035 2.08839 A33 2.08670 0.00001 0.00013 -0.00029 -0.00016 2.08654 A34 2.09437 -0.00003 0.00003 0.00013 0.00016 2.09453 A35 2.09097 0.00002 0.00010 -0.00065 -0.00055 2.09042 A36 2.09781 0.00000 -0.00012 0.00052 0.00040 2.09821 A37 2.08741 -0.00000 -0.00002 -0.00016 -0.00018 2.08723 A38 2.09844 0.00000 -0.00006 0.00036 0.00030 2.09875 A39 2.09732 0.00000 0.00008 -0.00020 -0.00013 2.09719 A40 2.09858 0.00002 -0.00006 0.00038 0.00032 2.09890 A41 2.09536 0.00001 0.00013 -0.00036 -0.00023 2.09513 A42 2.08925 -0.00003 -0.00006 -0.00003 -0.00009 2.08916 A43 2.10428 -0.00001 0.00003 -0.00064 -0.00061 2.10367 A44 2.10381 -0.00002 -0.00026 0.00080 0.00053 2.10434 A45 2.07509 0.00003 0.00024 -0.00016 0.00008 2.07516 A46 1.91120 0.00023 0.00111 -0.00256 -0.00145 1.90975 D1 2.76467 0.00001 0.04232 0.00914 0.05146 2.81613 D2 -0.40821 0.00003 0.04637 0.00496 0.05134 -0.35687 D3 -1.29678 -0.00002 0.04520 0.00896 0.05415 -1.24263 D4 1.81353 -0.00001 0.04926 0.00478 0.05403 1.86755 D5 0.67505 0.00004 0.04562 0.00912 0.05474 0.72979 D6 -2.49783 0.00006 0.04968 0.00494 0.05462 -2.44321 D7 -1.65181 0.00008 0.00008 0.02154 0.02163 -1.63018 D8 1.47967 0.00007 -0.00017 0.02734 0.02718 1.50684 D9 2.46964 -0.00004 -0.00691 0.02269 0.01579 2.48543 D10 -0.68207 -0.00005 -0.00716 0.02849 0.02133 -0.66074 D11 0.44371 0.00000 -0.00557 0.02243 0.01686 0.46057 D12 -2.70800 -0.00001 -0.00582 0.02823 0.02241 -2.68559 D13 -1.00617 -0.00000 0.00577 -0.02247 -0.01670 -1.02288 D14 1.20352 -0.00005 0.00935 -0.02254 -0.01319 1.19033 D15 -3.02173 -0.00004 0.00819 -0.02294 -0.01475 -3.03649 D16 0.08434 -0.00004 -0.04755 0.00368 -0.04387 0.04047 D17 -3.05392 -0.00005 -0.04394 0.00379 -0.04016 -3.09408 D18 -3.02563 -0.00006 -0.05168 0.00792 -0.04376 -3.06938 D19 0.11930 -0.00006 -0.04807 0.00802 -0.04004 0.07925 D20 -3.13961 -0.00000 0.00586 -0.00391 0.00195 -3.13766 D21 0.02319 -0.00002 0.00311 -0.00297 0.00014 0.02333 D22 -0.00137 0.00001 0.00222 -0.00401 -0.00179 -0.00316 D23 -3.12176 -0.00001 -0.00053 -0.00307 -0.00360 -3.12536 D24 3.13387 0.00001 -0.00298 0.00271 -0.00027 3.13360 D25 -0.00267 -0.00000 -0.00433 0.00296 -0.00138 -0.00405 D26 -0.00453 -0.00000 0.00049 0.00281 0.00330 -0.00122 D27 -3.14106 -0.00001 -0.00087 0.00306 0.00219 -3.13887 D28 0.00583 -0.00001 -0.00309 0.00220 -0.00089 0.00495 D29 -3.13477 -0.00001 -0.00262 0.00266 0.00004 -3.13473 D30 3.12656 0.00001 -0.00039 0.00131 0.00091 3.12747 D31 -0.01405 0.00001 0.00008 0.00176 0.00184 -0.01221 D32 -0.00443 0.00000 0.00123 0.00086 0.00210 -0.00233 D33 3.13690 0.00001 0.00161 0.00005 0.00166 3.13856 D34 3.13617 0.00000 0.00076 0.00041 0.00116 3.13734 D35 -0.00568 0.00001 0.00114 -0.00041 0.00073 -0.00495 D36 -0.00145 0.00000 0.00147 -0.00206 -0.00059 -0.00204 D37 3.13959 0.00000 0.00141 -0.00269 -0.00128 3.13831 D38 3.14041 -0.00000 0.00109 -0.00125 -0.00016 3.14025 D39 -0.00174 -0.00000 0.00103 -0.00188 -0.00085 -0.00259 D40 0.00595 -0.00000 -0.00233 0.00020 -0.00213 0.00382 D41 -3.14080 0.00001 -0.00095 -0.00003 -0.00099 3.14140 D42 -3.13509 -0.00000 -0.00227 0.00083 -0.00144 -3.13653 D43 0.00135 0.00000 -0.00089 0.00060 -0.00030 0.00106 D44 3.12538 -0.00002 0.00033 0.00273 0.00306 3.12844 D45 -0.02055 -0.00002 0.00053 0.00187 0.00240 -0.01815 D46 -0.00644 -0.00001 0.00058 -0.00287 -0.00230 -0.00874 D47 3.13081 -0.00000 0.00077 -0.00373 -0.00296 3.12785 D48 -3.13023 0.00000 -0.00020 -0.00166 -0.00186 -3.13209 D49 0.01544 -0.00000 -0.00088 0.00010 -0.00078 0.01466 D50 0.00127 -0.00001 -0.00044 0.00411 0.00367 0.00494 D51 -3.13625 -0.00001 -0.00113 0.00587 0.00475 -3.13150 D52 0.00627 0.00001 -0.00022 -0.00046 -0.00068 0.00560 D53 3.13822 0.00000 0.00005 0.00038 0.00043 3.13866 D54 -3.13098 0.00001 -0.00041 0.00040 -0.00001 -3.13100 D55 0.00097 -0.00000 -0.00015 0.00124 0.00109 0.00206 D56 -0.00085 -0.00001 -0.00028 0.00258 0.00230 0.00145 D57 3.13516 -0.00001 -0.00001 0.00159 0.00159 3.13674 D58 -3.13276 0.00001 -0.00055 0.00175 0.00119 -3.13157 D59 0.00325 0.00001 -0.00027 0.00075 0.00048 0.00372 D60 -0.00428 -0.00001 0.00042 -0.00135 -0.00093 -0.00521 D61 3.13850 0.00001 0.00041 -0.00173 -0.00132 3.13719 D62 -3.14029 -0.00001 0.00014 -0.00036 -0.00022 -3.14051 D63 0.00249 0.00001 0.00013 -0.00074 -0.00060 0.00189 D64 0.00408 0.00001 -0.00005 -0.00203 -0.00208 0.00199 D65 -3.14153 0.00002 0.00062 -0.00376 -0.00314 3.13851 D66 -3.13870 -0.00000 -0.00004 -0.00166 -0.00170 -3.14041 D67 -0.00113 0.00001 0.00063 -0.00339 -0.00276 -0.00389 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.243383 0.001800 NO RMS Displacement 0.039201 0.001200 NO Predicted change in Energy=-3.444914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043599 0.231622 -0.000707 2 6 0 -0.005944 -0.064067 1.521560 3 6 0 1.317193 -0.076145 2.212265 4 6 0 2.519260 0.214211 1.554700 5 6 0 3.723646 0.183271 2.247661 6 6 0 3.743312 -0.142781 3.600414 7 6 0 2.552683 -0.436447 4.263503 8 6 0 1.349776 -0.401004 3.575073 9 1 0 0.420305 -0.627518 4.080758 10 1 0 2.566394 -0.693385 5.315547 11 1 0 4.683531 -0.169022 4.137859 12 1 0 4.646641 0.415648 1.731163 13 1 0 2.523990 0.482666 0.507684 14 8 0 -1.040646 -0.247807 2.136288 15 6 0 -1.329587 -0.214325 -0.659532 16 6 0 -1.386065 -1.481018 -1.241837 17 6 0 -2.554652 -1.936495 -1.844714 18 6 0 -3.683085 -1.123389 -1.877774 19 6 0 -3.633218 0.145529 -1.306468 20 6 0 -2.464804 0.596096 -0.700624 21 1 0 -2.449592 1.588199 -0.265623 22 1 0 -4.506372 0.786390 -1.331666 23 1 0 -4.593498 -1.472274 -2.350041 24 1 0 -2.579265 -2.921925 -2.294266 25 1 0 -0.507577 -2.117327 -1.228997 26 8 0 0.264785 1.617537 -0.193173 27 1 0 -0.375779 2.158299 0.285236 28 1 0 0.778613 -0.304241 -0.474407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551176 0.000000 3 C 2.616051 1.492619 0.000000 4 C 2.997973 2.540707 1.400594 0.000000 5 C 4.387440 3.807655 2.420653 1.389855 0.000000 6 C 5.239175 4.287744 2.795970 2.410538 1.391631 7 C 5.036913 3.768753 2.421535 2.786052 2.412223 8 C 3.889462 2.483630 1.401371 2.414144 2.781844 9 H 4.196628 2.654932 2.144688 3.390441 3.863895 10 H 5.994185 4.626803 3.401741 3.869098 3.394066 11 H 6.295555 5.370960 3.879274 3.391703 2.149032 12 H 5.003159 4.681945 3.399786 2.144171 1.082908 13 H 2.629449 2.779825 2.161996 1.080894 2.134557 14 O 2.406388 1.217481 2.365300 3.636569 4.785050 15 C 1.512179 2.555733 3.907910 4.460952 5.843374 16 C 2.505145 3.398359 4.605659 5.093720 6.407464 17 C 3.795587 4.618842 5.908568 6.475039 7.788322 18 C 4.313385 5.118496 6.544305 7.213885 8.578242 19 C 3.820705 4.604214 6.077598 6.785572 8.170478 20 C 2.546558 3.379336 4.820823 5.483905 6.867294 21 H 2.774758 3.448973 4.806104 5.467257 6.811702 22 H 4.689942 5.396112 6.871487 7.616955 8.994917 23 H 5.396685 6.165873 7.596057 8.287494 9.646480 24 H 4.651330 5.417551 6.602248 7.116519 8.366483 25 H 2.691010 3.468873 4.397556 4.727238 5.939962 26 O 1.432796 2.416897 3.124461 3.179157 4.469732 27 H 1.975903 2.569861 3.401814 3.711101 4.955516 28 H 1.089759 2.158031 2.749601 2.723218 4.039869 6 7 8 9 10 6 C 0.000000 7 C 1.394103 0.000000 8 C 2.407558 1.386427 0.000000 9 H 3.392355 2.148707 1.082101 0.000000 10 H 2.151739 1.083052 2.143571 2.476840 0.000000 11 H 1.083304 2.151236 3.388874 4.288190 2.478745 12 H 2.149871 3.394624 3.864744 4.946788 4.290127 13 H 3.382737 3.866752 3.401254 4.292418 4.949792 14 O 5.004093 4.180029 2.794224 2.461609 4.828764 15 C 6.624694 6.273567 5.014550 5.069833 7.149107 16 C 7.179748 6.849353 5.643923 5.685196 7.696855 17 C 8.516524 8.102181 6.853932 6.758329 8.890432 18 C 9.280276 8.779065 7.455540 7.251745 9.538593 19 C 8.864187 8.344379 6.997026 6.786078 9.109887 20 C 7.588516 7.133294 5.816082 5.716879 7.947958 21 H 7.502972 7.045206 5.757001 5.660100 7.843162 22 H 9.656400 9.090188 7.731783 7.454235 9.818309 23 H 10.328498 9.791824 8.460325 8.197988 10.518173 24 H 9.079972 8.690157 7.499436 7.409633 9.452696 25 H 6.729941 6.508311 5.429053 5.592316 7.369394 26 O 5.439685 5.414360 4.410373 4.830212 6.401856 27 H 5.766480 5.579894 4.511164 4.774989 6.487874 28 H 5.041793 5.060889 4.090706 4.580657 6.072163 11 12 13 14 15 11 H 0.000000 12 H 2.476970 0.000000 13 H 4.273931 2.450927 0.000000 14 O 6.064544 5.740169 3.986549 0.000000 15 C 7.692503 6.467426 4.086349 2.810911 0.000000 16 C 8.215988 6.987819 4.712261 3.612734 1.395270 17 C 9.555440 8.377237 6.097436 4.581731 2.423079 18 C 10.348861 9.207465 6.840878 4.884857 2.801689 19 C 9.945248 8.823618 6.427754 4.327669 2.419656 20 C 8.665738 7.517899 5.134291 3.284581 1.395416 21 H 8.565041 7.464486 5.153322 3.335450 2.158394 22 H 10.736985 9.658987 7.273338 5.010742 3.397816 23 H 11.395376 10.276218 7.914987 5.852284 3.885019 24 H 10.084588 8.919484 6.744285 5.398895 3.400757 25 H 7.716647 6.460997 4.355046 3.886439 2.149747 26 O 6.440105 4.934397 2.623574 3.257307 2.472900 27 H 6.771688 5.509288 3.356470 3.107699 2.726110 28 H 6.044805 4.510479 2.151759 3.182549 2.118222 16 17 18 19 20 16 C 0.000000 17 C 1.391588 0.000000 18 C 2.410107 1.391257 0.000000 19 C 2.774802 2.405793 1.392491 0.000000 20 C 2.402288 2.780473 2.413818 1.391132 0.000000 21 H 3.391780 3.863681 3.387218 2.136733 1.083387 22 H 3.858176 3.389179 2.150184 1.083391 2.145326 23 H 3.393496 2.151220 1.083332 2.151388 3.395595 24 H 2.146520 1.083409 2.150957 3.390551 3.863840 25 H 1.084802 2.145303 3.390085 3.859553 3.387120 26 O 3.664156 4.827832 5.092763 4.312849 2.958295 27 H 4.073972 5.104068 5.136765 4.146766 2.788624 28 H 2.580617 3.956343 4.748389 4.512081 3.373653 21 22 23 24 25 21 H 0.000000 22 H 2.451467 0.000000 23 H 4.278742 2.479162 0.000000 24 H 4.947062 4.288582 2.482283 0.000000 25 H 4.293068 4.942922 4.285742 2.464562 0.000000 26 O 2.715502 4.975029 6.148327 5.754123 3.952048 27 H 2.220170 4.643091 6.157507 6.108834 4.537758 28 H 3.747830 5.464013 5.808776 4.630281 2.347546 26 27 28 26 O 0.000000 27 H 0.965206 0.000000 28 H 2.009065 2.823788 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 0.483228 -0.769941 0.078125 2 6 0 -0.479309 0.423973 0.311017 3 6 0 -1.936612 0.223881 0.057754 4 6 0 -2.476632 -1.007261 -0.335096 5 6 0 -3.841956 -1.134587 -0.561755 6 6 0 -4.681721 -0.035992 -0.405164 7 6 0 -4.153770 1.194646 -0.017452 8 6 0 -2.792785 1.322224 0.214116 9 1 0 -2.373337 2.273195 0.515213 10 1 0 -4.805373 2.051476 0.101955 11 1 0 -5.745204 -0.136868 -0.585100 12 1 0 -4.250054 -2.092599 -0.859007 13 1 0 -1.843357 -1.875732 -0.449349 14 8 0 -0.050214 1.486185 0.723137 15 6 0 1.927258 -0.346727 -0.071382 16 6 0 2.435009 -0.118333 -1.350758 17 6 0 3.753743 0.287434 -1.531896 18 6 0 4.585061 0.463647 -0.430326 19 6 0 4.089163 0.229899 0.849705 20 6 0 2.769081 -0.171330 1.027597 21 1 0 2.407105 -0.349866 2.032995 22 1 0 4.731269 0.360895 1.712419 23 1 0 5.613608 0.775085 -0.567092 24 1 0 4.131621 0.457439 -2.532936 25 1 0 1.796185 -0.263005 -2.215495 26 8 0 0.257938 -1.732747 1.115021 27 1 0 0.411368 -1.320819 1.974321 28 1 0 0.185834 -1.275921 -0.840088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5646748 0.2531507 0.2468132 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 988.7970957780 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= 1.12D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.43D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999973 -0.007343 0.000953 0.000240 Ang= -0.85 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= 15349932. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 178. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2088 364. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 178. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1823 537. Error on total polarization charges = 0.01840 SCF Done: E(RB3LYP) = -691.367960813 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 0.000408734 0.000284887 0.000201853 2 6 0.000182089 0.000425780 -0.000180336 3 6 0.000223948 -0.000231390 -0.000245566 4 6 -0.000004589 0.000092695 0.000057672 5 6 -0.000021352 -0.000015057 0.000004795 6 6 0.000029526 -0.000050113 0.000024129 7 6 0.000078010 -0.000048756 0.000007880 8 6 -0.000089978 0.000017490 0.000220026 9 1 -0.000103178 0.000057930 -0.000128678 10 1 -0.000012504 0.000010323 0.000082778 11 1 0.000081752 0.000009433 0.000021261 12 1 0.000077749 -0.000031944 -0.000034899 13 1 -0.000155265 0.000032628 -0.000063912 14 8 -0.000383024 -0.000267266 0.000165827 15 6 -0.000129823 0.000199457 -0.000404092 16 6 -0.000180939 -0.000112695 -0.000059198 17 6 0.000071627 -0.000204105 0.000163768 18 6 -0.000057202 0.000210471 0.000025431 19 6 -0.000065874 -0.000101676 -0.000052802 20 6 0.000260289 -0.000449023 0.000044481 21 1 -0.000055881 0.000131420 0.000205495 22 1 -0.000053288 0.000085898 0.000000907 23 1 -0.000034171 -0.000020977 -0.000050334 24 1 -0.000070424 -0.000047611 -0.000066790 25 1 0.000005752 0.000010429 0.000042171 26 8 -0.000039413 -0.000415233 -0.000102457 27 1 -0.000102629 0.000468026 0.000131016 28 1 0.000140061 -0.000041021 -0.000010423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468026 RMS 0.000166643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544679 RMS 0.000121352 Search for a local minimum. Step number 26 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.19D-06 DEPred=-3.44D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.1892D-01 4.9987D-01 Trust test= 9.27D-01 RLast= 1.67D-01 DXMaxT set to 1.19D-01 ITU= 1 -1 0 1 1 -1 1 0 -1 -1 -1 1 -1 -1 1 -1 -1 0 1 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00056 0.00088 0.00206 0.00704 0.01383 Eigenvalues --- 0.01742 0.01967 0.02064 0.02083 0.02114 Eigenvalues --- 0.02122 0.02129 0.02133 0.02137 0.02143 Eigenvalues --- 0.02147 0.02150 0.02154 0.02166 0.02180 Eigenvalues --- 0.02232 0.02423 0.03770 0.05089 0.06423 Eigenvalues --- 0.08578 0.13941 0.15598 0.15871 0.15943 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16038 Eigenvalues --- 0.16143 0.17262 0.19259 0.20830 0.21718 Eigenvalues --- 0.22022 0.22030 0.22120 0.23121 0.23622 Eigenvalues --- 0.24089 0.25243 0.26295 0.28222 0.29019 Eigenvalues --- 0.32010 0.33315 0.34121 0.35055 0.35175 Eigenvalues --- 0.35188 0.35198 0.35198 0.35201 0.35264 Eigenvalues --- 0.35430 0.35507 0.36555 0.37055 0.41477 Eigenvalues --- 0.41966 0.42319 0.42448 0.45056 0.45622 Eigenvalues --- 0.46039 0.46286 0.46341 0.46713 0.47220 Eigenvalues --- 0.49032 0.55101 0.94759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.56625575D-05. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 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: 0.24480 0.13253 0.23403 0.38864 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01318321 RMS(Int)= 0.00004596 Iteration 2 RMS(Cart)= 0.00008318 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93130 -0.00004 -0.00013 0.00000 -0.00013 2.93117 R2 2.85760 0.00041 0.00105 0.00000 0.00105 2.85866 R3 2.70759 0.00002 -0.00065 0.00000 -0.00065 2.70694 R4 2.05935 0.00013 0.00041 0.00000 0.00041 2.05975 R5 2.82064 0.00006 -0.00003 0.00000 -0.00003 2.82061 R6 2.30071 0.00045 0.00039 0.00000 0.00039 2.30110 R7 2.64674 -0.00012 -0.00023 0.00000 -0.00023 2.64651 R8 2.64821 0.00009 0.00028 0.00000 0.00028 2.64849 R9 2.62645 0.00012 0.00024 0.00000 0.00024 2.62669 R10 2.04259 0.00007 0.00021 0.00000 0.00021 2.04280 R11 2.62980 0.00014 0.00029 0.00000 0.00029 2.63010 R12 2.04640 0.00007 0.00018 0.00000 0.00018 2.04658 R13 2.63447 0.00011 0.00020 0.00000 0.00020 2.63467 R14 2.04715 0.00008 0.00020 0.00000 0.00020 2.04735 R15 2.61997 0.00013 0.00017 0.00000 0.00017 2.62014 R16 2.04667 0.00008 0.00021 0.00000 0.00021 2.04688 R17 2.04487 0.00002 0.00014 0.00000 0.00014 2.04502 R18 2.63668 0.00023 0.00000 0.00000 -0.00000 2.63668 R19 2.63695 -0.00024 0.00012 0.00000 0.00012 2.63707 R20 2.62972 0.00010 0.00046 0.00000 0.00046 2.63018 R21 2.04998 0.00000 0.00017 0.00000 0.00017 2.05015 R22 2.62909 0.00014 0.00003 0.00000 0.00003 2.62912 R23 2.04735 0.00008 0.00018 0.00000 0.00018 2.04753 R24 2.63143 -0.00007 0.00031 0.00000 0.00031 2.63174 R25 2.04720 0.00006 0.00020 0.00000 0.00020 2.04740 R26 2.62886 0.00009 -0.00014 0.00000 -0.00014 2.62872 R27 2.04731 0.00009 0.00020 0.00000 0.00020 2.04751 R28 2.04730 0.00020 0.00043 0.00000 0.00043 2.04773 R29 1.82397 0.00039 0.00058 0.00000 0.00058 1.82456 A1 1.97359 -0.00039 -0.00092 0.00000 -0.00092 1.97267 A2 1.88703 0.00021 0.00110 0.00000 0.00110 1.88812 A3 1.89076 0.00007 -0.00045 0.00000 -0.00045 1.89031 A4 1.99300 0.00011 0.00030 0.00000 0.00030 1.99329 A5 1.88309 0.00011 0.00074 0.00000 0.00074 1.88383 A6 1.82849 -0.00009 -0.00082 0.00000 -0.00082 1.82768 A7 2.06824 0.00017 0.00066 0.00000 0.00066 2.06891 A8 2.09861 -0.00012 -0.00005 0.00000 -0.00005 2.09856 A9 2.11589 -0.00004 -0.00052 0.00000 -0.00052 2.11538 A10 2.14346 0.00010 0.00024 0.00000 0.00024 2.14370 A11 2.06292 -0.00019 -0.00064 0.00000 -0.00064 2.06228 A12 2.07679 0.00009 0.00040 0.00000 0.00040 2.07718 A13 2.10021 -0.00003 -0.00031 0.00000 -0.00031 2.09990 A14 2.10600 -0.00014 -0.00062 0.00000 -0.00062 2.10538 A15 2.07681 0.00017 0.00094 0.00000 0.00094 2.07775 A16 2.09684 0.00002 0.00009 0.00000 0.00010 2.09694 A17 2.08980 0.00001 -0.00003 0.00000 -0.00003 2.08976 A18 2.09655 -0.00003 -0.00006 0.00000 -0.00006 2.09648 A19 2.09397 -0.00001 0.00010 0.00000 0.00010 2.09408 A20 2.09462 -0.00002 -0.00012 0.00000 -0.00012 2.09450 A21 2.09459 0.00002 0.00002 0.00000 0.00002 2.09461 A22 2.09374 -0.00005 -0.00019 0.00000 -0.00019 2.09355 A23 2.09576 0.00004 0.00020 0.00000 0.00020 2.09596 A24 2.09368 0.00001 -0.00001 0.00000 -0.00001 2.09367 A25 2.10480 -0.00001 -0.00009 0.00000 -0.00009 2.10471 A26 2.07489 -0.00017 -0.00115 0.00000 -0.00115 2.07374 A27 2.10349 0.00018 0.00125 0.00000 0.00125 2.10473 A28 2.07599 0.00031 0.00168 0.00000 0.00168 2.07767 A29 2.13341 -0.00020 -0.00136 0.00000 -0.00135 2.13206 A30 2.07377 -0.00011 -0.00036 0.00000 -0.00036 2.07341 A31 2.10824 0.00004 0.00010 0.00000 0.00010 2.10834 A32 2.08839 -0.00005 -0.00030 0.00000 -0.00030 2.08810 A33 2.08654 0.00001 0.00020 0.00000 0.00020 2.08674 A34 2.09453 -0.00006 -0.00006 0.00000 -0.00006 2.09447 A35 2.09042 0.00011 0.00042 0.00000 0.00042 2.09084 A36 2.09821 -0.00005 -0.00037 0.00000 -0.00037 2.09784 A37 2.08723 -0.00001 0.00012 0.00000 0.00013 2.08735 A38 2.09875 -0.00001 -0.00027 0.00000 -0.00027 2.09848 A39 2.09719 0.00002 0.00015 0.00000 0.00015 2.09734 A40 2.09890 -0.00001 -0.00038 0.00000 -0.00038 2.09852 A41 2.09513 0.00004 0.00027 0.00000 0.00027 2.09539 A42 2.08916 -0.00003 0.00012 0.00000 0.00012 2.08927 A43 2.10367 0.00015 0.00059 0.00000 0.00059 2.10426 A44 2.10434 -0.00006 -0.00031 0.00000 -0.00031 2.10403 A45 2.07516 -0.00009 -0.00028 0.00000 -0.00028 2.07489 A46 1.90975 0.00054 0.00192 0.00000 0.00192 1.91167 D1 2.81613 -0.00014 -0.00777 0.00000 -0.00777 2.80836 D2 -0.35687 0.00003 -0.00412 0.00000 -0.00412 -0.36100 D3 -1.24263 -0.00012 -0.00719 0.00000 -0.00719 -1.24982 D4 1.86755 0.00005 -0.00355 0.00000 -0.00355 1.86401 D5 0.72979 -0.00008 -0.00782 0.00000 -0.00782 0.72197 D6 -2.44321 0.00008 -0.00418 0.00000 -0.00418 -2.44739 D7 -1.63018 0.00008 -0.01180 0.00000 -0.01180 -1.64197 D8 1.50684 -0.00006 -0.01712 0.00000 -0.01712 1.48972 D9 2.48543 0.00002 -0.01278 0.00000 -0.01278 2.47265 D10 -0.66074 -0.00011 -0.01810 0.00000 -0.01810 -0.67884 D11 0.46057 -0.00000 -0.01242 0.00000 -0.01242 0.44815 D12 -2.68559 -0.00014 -0.01775 0.00000 -0.01775 -2.70334 D13 -1.02288 0.00015 0.01724 0.00000 0.01724 -1.00564 D14 1.19033 -0.00011 0.01713 0.00000 0.01713 1.20746 D15 -3.03649 0.00002 0.01766 0.00000 0.01766 -3.01883 D16 0.04047 0.00005 -0.00131 0.00000 -0.00131 0.03916 D17 -3.09408 0.00003 -0.00173 0.00000 -0.00173 -3.09580 D18 -3.06938 -0.00012 -0.00500 0.00000 -0.00500 -3.07438 D19 0.07925 -0.00013 -0.00542 0.00000 -0.00542 0.07384 D20 -3.13766 0.00006 0.00281 0.00000 0.00281 -3.13484 D21 0.02333 0.00002 0.00242 0.00000 0.00242 0.02575 D22 -0.00316 0.00007 0.00323 0.00000 0.00323 0.00007 D23 -3.12536 0.00003 0.00284 0.00000 0.00284 -3.12253 D24 3.13360 -0.00004 -0.00196 0.00000 -0.00196 3.13164 D25 -0.00405 -0.00003 -0.00230 0.00000 -0.00230 -0.00635 D26 -0.00122 -0.00005 -0.00236 0.00000 -0.00236 -0.00358 D27 -3.13887 -0.00005 -0.00270 0.00000 -0.00270 -3.14157 D28 0.00495 -0.00004 -0.00167 0.00000 -0.00167 0.00328 D29 -3.13473 -0.00005 -0.00196 0.00000 -0.00196 -3.13669 D30 3.12747 -0.00000 -0.00130 0.00000 -0.00130 3.12617 D31 -0.01221 -0.00001 -0.00159 0.00000 -0.00159 -0.01380 D32 -0.00233 -0.00001 -0.00081 0.00000 -0.00081 -0.00315 D33 3.13856 0.00001 -0.00009 0.00000 -0.00009 3.13847 D34 3.13734 -0.00000 -0.00051 0.00000 -0.00052 3.13682 D35 -0.00495 0.00002 0.00021 0.00000 0.00021 -0.00474 D36 -0.00204 0.00003 0.00168 0.00000 0.00168 -0.00036 D37 3.13831 0.00003 0.00229 0.00000 0.00229 3.14060 D38 3.14025 0.00001 0.00096 0.00000 0.00096 3.14121 D39 -0.00259 0.00001 0.00157 0.00000 0.00157 -0.00102 D40 0.00382 0.00000 -0.00008 0.00000 -0.00008 0.00374 D41 3.14140 -0.00000 0.00026 0.00000 0.00026 -3.14152 D42 -3.13653 -0.00001 -0.00069 0.00000 -0.00069 -3.13722 D43 0.00106 -0.00001 -0.00035 0.00000 -0.00035 0.00071 D44 3.12844 -0.00008 -0.00301 0.00000 -0.00301 3.12543 D45 -0.01815 -0.00006 -0.00237 0.00000 -0.00237 -0.02052 D46 -0.00874 0.00005 0.00214 0.00000 0.00214 -0.00660 D47 3.12785 0.00008 0.00278 0.00000 0.00278 3.13063 D48 -3.13209 0.00004 0.00227 0.00000 0.00227 -3.12982 D49 0.01466 0.00001 0.00081 0.00000 0.00082 0.01547 D50 0.00494 -0.00009 -0.00304 0.00000 -0.00304 0.00190 D51 -3.13150 -0.00012 -0.00449 0.00000 -0.00449 -3.13599 D52 0.00560 0.00003 0.00032 0.00000 0.00032 0.00592 D53 3.13866 -0.00002 -0.00026 0.00000 -0.00026 3.13839 D54 -3.13100 0.00001 -0.00032 0.00000 -0.00032 -3.13132 D55 0.00206 -0.00004 -0.00090 0.00000 -0.00090 0.00116 D56 0.00145 -0.00007 -0.00190 0.00000 -0.00190 -0.00045 D57 3.13674 -0.00004 -0.00127 0.00000 -0.00127 3.13547 D58 -3.13157 -0.00003 -0.00132 0.00000 -0.00132 -3.13289 D59 0.00372 0.00001 -0.00069 0.00000 -0.00069 0.00303 D60 -0.00521 0.00003 0.00100 0.00000 0.00100 -0.00421 D61 3.13719 0.00005 0.00128 0.00000 0.00128 3.13847 D62 -3.14051 0.00000 0.00038 0.00000 0.00038 -3.14014 D63 0.00189 0.00002 0.00066 0.00000 0.00066 0.00254 D64 0.00199 0.00005 0.00149 0.00000 0.00149 0.00348 D65 3.13851 0.00008 0.00292 0.00000 0.00292 3.14144 D66 -3.14041 0.00003 0.00122 0.00000 0.00122 -3.13919 D67 -0.00389 0.00007 0.00265 0.00000 0.00265 -0.00124 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.046647 0.001800 NO RMS Displacement 0.013204 0.001200 NO Predicted change in Energy=-6.842078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041813 0.237943 -0.004602 2 6 0 -0.006261 -0.052326 1.518689 3 6 0 1.316186 -0.070205 2.210555 4 6 0 2.520828 0.208625 1.552968 5 6 0 3.724479 0.169254 2.247031 6 6 0 3.740292 -0.151878 3.601171 7 6 0 2.546485 -0.431224 4.264957 8 6 0 1.344479 -0.388363 3.575192 9 1 0 0.411768 -0.603282 4.080133 10 1 0 2.556849 -0.682249 5.318581 11 1 0 4.680053 -0.184738 4.139271 12 1 0 4.650040 0.390963 1.730231 13 1 0 2.527649 0.474176 0.505111 14 8 0 -1.042182 -0.231196 2.133212 15 6 0 -1.326988 -0.212830 -0.663007 16 6 0 -1.378689 -1.475905 -1.253556 17 6 0 -2.548040 -1.935193 -1.852607 18 6 0 -3.681883 -1.129222 -1.873714 19 6 0 -3.637646 0.135546 -1.292425 20 6 0 -2.468800 0.588990 -0.689738 21 1 0 -2.458773 1.576771 -0.244310 22 1 0 -4.515416 0.770576 -1.307160 23 1 0 -4.592419 -1.480763 -2.344017 24 1 0 -2.569189 -2.917645 -2.309033 25 1 0 -0.495925 -2.106540 -1.249638 26 8 0 0.265403 1.622925 -0.202986 27 1 0 -0.366344 2.166701 0.284272 28 1 0 0.782300 -0.298612 -0.474699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551108 0.000000 3 C 2.616494 1.492604 0.000000 4 C 2.999002 2.540758 1.400474 0.000000 5 C 4.388568 3.807625 2.420443 1.389982 0.000000 6 C 5.240027 4.287576 2.795849 2.410849 1.391787 7 C 5.037480 3.768563 2.421680 2.786566 2.412523 8 C 3.889600 2.483269 1.401520 2.414453 2.781969 9 H 4.195051 2.653167 2.144169 3.390263 3.864082 10 H 5.994670 4.626609 3.402009 3.869728 3.394530 11 H 6.296535 5.370896 3.879260 3.392042 2.149186 12 H 5.004652 4.682136 3.399701 2.144345 1.083005 13 H 2.630161 2.779432 2.161604 1.081003 2.135337 14 O 2.406466 1.217688 2.365122 3.636642 4.784806 15 C 1.512736 2.555362 3.906926 4.460253 5.842228 16 C 2.506870 3.405213 4.608515 5.091213 6.403357 17 C 3.797212 4.622928 5.909290 6.472041 7.783330 18 C 4.314259 5.116473 6.540907 7.211491 8.574426 19 C 3.820863 4.596152 6.070722 6.784423 8.168830 20 C 2.546156 3.369352 4.813768 5.483684 6.867132 21 H 2.773376 3.431754 4.794707 5.467948 6.813259 22 H 4.689721 5.384707 6.862129 7.616091 8.993872 23 H 5.397669 6.163909 7.592458 8.284854 9.642151 24 H 4.653576 5.424952 6.605356 7.113149 8.360438 25 H 2.693127 3.481839 4.404923 4.723917 5.934455 26 O 1.432450 2.417526 3.129859 3.189132 4.481178 27 H 1.977088 2.564669 3.397827 3.712063 4.957525 28 H 1.089975 2.157795 2.747325 2.718676 4.035236 6 7 8 9 10 6 C 0.000000 7 C 1.394210 0.000000 8 C 2.407597 1.386518 0.000000 9 H 3.392970 2.149600 1.082176 0.000000 10 H 2.152052 1.083164 2.143738 2.478177 0.000000 11 H 1.083412 2.151433 3.389056 4.289164 2.479170 12 H 2.150054 3.394962 3.864966 4.947071 4.290627 13 H 3.383494 3.867369 3.401362 4.291695 4.950521 14 O 5.003325 4.178861 2.792876 2.458235 4.827323 15 C 6.623010 6.271867 5.012971 5.066863 7.147303 16 C 7.178119 6.852177 5.649353 5.693456 7.701385 17 C 8.512757 8.101895 6.856047 6.762533 8.891327 18 C 9.274602 8.772859 7.450084 7.244507 9.531561 19 C 8.857984 8.333619 6.984966 6.768161 9.096480 20 C 7.583773 7.123407 5.803959 5.698320 7.935559 21 H 7.496957 7.029804 5.737166 5.629692 7.823387 22 H 9.648801 9.075420 7.714847 7.428832 9.799391 23 H 10.322077 9.784887 8.454415 8.190333 10.510236 24 H 9.076868 8.693087 7.505876 7.420500 9.457999 25 H 6.730274 6.517185 5.442261 5.611609 7.381703 26 O 5.449440 5.420828 4.414104 4.829340 6.407203 27 H 5.765596 5.574912 4.503934 4.763069 6.481191 28 H 5.038250 5.059078 4.089709 4.580023 6.071103 11 12 13 14 15 11 H 0.000000 12 H 2.477056 0.000000 13 H 4.274825 2.452017 0.000000 14 O 6.063860 5.740284 3.986471 0.000000 15 C 7.690722 6.466608 4.085915 2.810746 0.000000 16 C 8.213285 6.980956 4.706931 3.623911 1.395270 17 C 9.550498 8.370190 6.093153 4.588896 2.423355 18 C 10.342630 9.204364 6.840174 4.881590 2.801984 19 C 9.939317 8.825385 6.430915 4.313458 2.420057 20 C 8.661644 7.521526 5.138614 3.267567 1.395480 21 H 8.560463 7.472628 5.161565 3.305765 2.158452 22 H 10.729999 9.663096 7.278526 4.990296 3.398248 23 H 11.388215 10.272580 7.914207 5.849032 3.885420 24 H 10.079728 8.909535 6.738072 5.411312 3.401248 25 H 7.715207 6.449659 4.345255 3.906275 2.149637 26 O 6.450734 4.947737 2.634157 3.256588 2.473323 27 H 6.771736 5.514359 3.359853 3.102458 2.735387 28 H 6.041040 4.505179 2.145570 3.183470 2.119414 16 17 18 19 20 16 C 0.000000 17 C 1.391830 0.000000 18 C 2.410288 1.391271 0.000000 19 C 2.775099 2.406036 1.392656 0.000000 20 C 2.402087 2.780295 2.413632 1.391058 0.000000 21 H 3.391753 3.863739 3.387233 2.136683 1.083613 22 H 3.858576 3.389582 2.150580 1.083494 2.145418 23 H 3.393699 2.151157 1.083440 2.151718 3.395625 24 H 2.147076 1.083505 2.150825 3.390733 3.863765 25 H 1.084890 2.145718 3.390420 3.859947 3.386975 26 O 3.661896 4.826688 5.093791 4.316592 2.963413 27 H 4.081463 5.113862 5.149059 4.160887 2.803246 28 H 2.581184 3.958307 4.751430 4.515872 3.376941 21 22 23 24 25 21 H 0.000000 22 H 2.451404 0.000000 23 H 4.278986 2.479824 0.000000 24 H 4.947226 4.288884 2.481797 0.000000 25 H 4.293045 4.943421 4.286085 2.465488 0.000000 26 O 2.724880 4.980153 6.149417 5.752141 3.947659 27 H 2.237337 4.657963 6.170219 6.117870 4.542055 28 H 3.751626 5.468268 5.812008 4.632126 2.345846 26 27 28 26 O 0.000000 27 H 0.965514 0.000000 28 H 2.008312 2.823684 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 0.483142 -0.771881 0.110183 2 6 0 -0.478843 0.429441 0.303429 3 6 0 -1.935829 0.223778 0.052905 4 6 0 -2.476875 -1.017537 -0.304497 5 6 0 -3.841610 -1.148327 -0.533503 6 6 0 -4.679641 -0.043718 -0.412618 7 6 0 -4.150836 1.196456 -0.057435 8 6 0 -2.790347 1.327881 0.175435 9 1 0 -2.368867 2.285541 0.451742 10 1 0 -4.801296 2.057484 0.036243 11 1 0 -5.742619 -0.147602 -0.594460 12 1 0 -4.250632 -2.113682 -0.804963 13 1 0 -1.844471 -1.890146 -0.389262 14 8 0 -0.049123 1.504763 0.679975 15 6 0 1.926715 -0.352636 -0.059230 16 6 0 2.436035 -0.182786 -1.347066 17 6 0 3.753321 0.220665 -1.544991 18 6 0 4.581571 0.452947 -0.451518 19 6 0 4.083715 0.279711 0.837521 20 6 0 2.764990 -0.118252 1.031514 21 1 0 2.400524 -0.246528 2.043901 22 1 0 4.723038 0.455726 1.694402 23 1 0 5.609239 0.761626 -0.601377 24 1 0 4.132892 0.344646 -2.552234 25 1 0 1.799301 -0.371188 -2.205007 26 8 0 0.262215 -1.698054 1.180374 27 1 0 0.402803 -1.253734 2.025970 28 1 0 0.182302 -1.310274 -0.788524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5592848 0.2532755 0.2470753 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 988.7630822867 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= 503 1.00D-06 EigRej= 5.55D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999834 0.018247 0.000048 0.000012 Ang= 2.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15079692. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 151. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1781 152. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 151. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2013 346. Error on total polarization charges = 0.01838 SCF Done: E(RB3LYP) = -691.367974418 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 0.000278361 -0.000110591 0.000049297 2 6 0.000015076 0.000056461 -0.000082489 3 6 0.000102734 -0.000005523 -0.000087704 4 6 0.000015385 0.000042231 0.000088840 5 6 -0.000006650 -0.000011813 -0.000015423 6 6 0.000023652 -0.000006027 -0.000041522 7 6 -0.000024520 -0.000010514 -0.000001413 8 6 -0.000032579 0.000016534 0.000098499 9 1 0.000024230 -0.000002791 -0.000056021 10 1 0.000009096 -0.000006937 -0.000003480 11 1 0.000013146 0.000015884 -0.000015417 12 1 0.000019975 -0.000012169 0.000013131 13 1 -0.000036999 -0.000028659 -0.000018762 14 8 -0.000154434 -0.000041424 0.000037292 15 6 -0.000175891 0.000215080 -0.000014448 16 6 -0.000021280 -0.000090998 -0.000075618 17 6 0.000104849 -0.000094287 0.000080247 18 6 -0.000082972 0.000179289 0.000036059 19 6 0.000005285 -0.000172497 -0.000119263 20 6 0.000169989 -0.000117863 0.000041541 21 1 0.000025685 0.000007169 0.000045837 22 1 -0.000005892 0.000024986 0.000013291 23 1 0.000004253 0.000004246 0.000006856 24 1 -0.000018633 0.000007158 -0.000020638 25 1 -0.000030337 0.000020117 -0.000002403 26 8 -0.000093767 0.000074340 0.000064095 27 1 -0.000043585 0.000149361 -0.000002082 28 1 -0.000084178 -0.000100764 -0.000018301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278361 RMS 0.000076604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233913 RMS 0.000046508 Search for a local minimum. Step number 27 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.36D-05 DEPred=-6.84D-06 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 2.0000D-01 1.5785D-01 Trust test= 1.99D+00 RLast= 5.26D-02 DXMaxT set to 1.58D-01 ITU= 1 1 -1 0 1 1 -1 1 0 -1 -1 -1 1 -1 -1 1 -1 -1 0 1 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00029 0.00062 0.00242 0.00677 0.01323 Eigenvalues --- 0.01625 0.01935 0.02068 0.02074 0.02108 Eigenvalues --- 0.02114 0.02123 0.02131 0.02135 0.02141 Eigenvalues --- 0.02148 0.02150 0.02154 0.02164 0.02171 Eigenvalues --- 0.02211 0.02347 0.03656 0.04962 0.06150 Eigenvalues --- 0.08654 0.12847 0.14884 0.15696 0.15954 Eigenvalues --- 0.15992 0.16000 0.16003 0.16006 0.16017 Eigenvalues --- 0.16086 0.16629 0.18149 0.21371 0.21702 Eigenvalues --- 0.22005 0.22032 0.22126 0.23159 0.23515 Eigenvalues --- 0.24163 0.25239 0.26214 0.27759 0.28813 Eigenvalues --- 0.31836 0.33463 0.34152 0.35057 0.35172 Eigenvalues --- 0.35189 0.35195 0.35198 0.35199 0.35266 Eigenvalues --- 0.35438 0.35516 0.36449 0.36705 0.41468 Eigenvalues --- 0.41971 0.42176 0.42460 0.44418 0.45102 Eigenvalues --- 0.45751 0.46233 0.46299 0.46705 0.46803 Eigenvalues --- 0.48841 0.54657 0.94134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.58796369D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.68702 0.18140 0.53661 0.64764 0.24856 RFO-DIIS coefs: 0.07673 -0.00392 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01784525 RMS(Int)= 0.00009116 Iteration 2 RMS(Cart)= 0.00030773 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93117 -0.00007 -0.00043 -0.00007 -0.00049 2.93068 R2 2.85866 0.00003 -0.00043 0.00007 -0.00036 2.85830 R3 2.70694 0.00018 0.00104 0.00008 0.00113 2.70807 R4 2.05975 -0.00000 -0.00040 -0.00008 -0.00048 2.05928 R5 2.82061 0.00007 -0.00006 0.00010 0.00004 2.82066 R6 2.30110 0.00016 0.00014 0.00006 0.00021 2.30130 R7 2.64651 -0.00004 -0.00005 -0.00006 -0.00011 2.64640 R8 2.64849 0.00002 0.00001 0.00005 0.00006 2.64855 R9 2.62669 -0.00001 -0.00001 -0.00005 -0.00007 2.62662 R10 2.04280 0.00001 0.00007 0.00005 0.00012 2.04292 R11 2.63010 -0.00003 -0.00003 -0.00006 -0.00009 2.63001 R12 2.04658 0.00001 0.00000 0.00000 0.00000 2.04659 R13 2.63467 0.00004 0.00009 0.00002 0.00011 2.63479 R14 2.04735 0.00000 -0.00000 -0.00001 -0.00001 2.04734 R15 2.62014 0.00001 0.00003 -0.00000 0.00003 2.62017 R16 2.04688 -0.00000 -0.00001 -0.00001 -0.00002 2.04687 R17 2.04502 -0.00004 -0.00003 -0.00008 -0.00011 2.04490 R18 2.63668 0.00011 0.00010 0.00018 0.00028 2.63696 R19 2.63707 -0.00023 0.00008 -0.00044 -0.00036 2.63671 R20 2.63018 -0.00003 0.00017 -0.00016 0.00001 2.63019 R21 2.05015 -0.00003 -0.00009 -0.00008 -0.00017 2.04998 R22 2.62912 0.00009 -0.00008 0.00022 0.00014 2.62926 R23 2.04753 0.00000 -0.00000 -0.00001 -0.00001 2.04752 R24 2.63174 -0.00013 0.00004 -0.00022 -0.00017 2.63157 R25 2.04740 -0.00001 -0.00001 -0.00002 -0.00002 2.04738 R26 2.62872 0.00004 -0.00019 0.00015 -0.00004 2.62868 R27 2.04751 0.00002 0.00002 0.00003 0.00005 2.04755 R28 2.04773 0.00002 0.00011 -0.00011 -0.00000 2.04773 R29 1.82456 0.00011 0.00012 0.00007 0.00020 1.82475 A1 1.97267 0.00002 0.00085 0.00003 0.00089 1.97356 A2 1.88812 -0.00001 -0.00287 0.00037 -0.00250 1.88563 A3 1.89031 0.00001 0.00178 0.00005 0.00183 1.89214 A4 1.99329 -0.00006 -0.00032 -0.00007 -0.00039 1.99290 A5 1.88383 -0.00005 -0.00006 -0.00045 -0.00050 1.88332 A6 1.82768 0.00010 0.00080 0.00007 0.00086 1.82854 A7 2.06891 -0.00008 -0.00027 -0.00033 -0.00060 2.06830 A8 2.09856 -0.00001 -0.00007 0.00005 -0.00002 2.09855 A9 2.11538 0.00009 0.00030 0.00029 0.00059 2.11596 A10 2.14370 -0.00001 -0.00021 -0.00024 -0.00045 2.14325 A11 2.06228 0.00001 0.00016 0.00017 0.00033 2.06261 A12 2.07718 0.00000 0.00006 0.00007 0.00013 2.07732 A13 2.09990 0.00003 0.00005 0.00002 0.00008 2.09998 A14 2.10538 -0.00006 -0.00007 -0.00024 -0.00031 2.10507 A15 2.07775 0.00002 -0.00000 0.00023 0.00023 2.07798 A16 2.09694 -0.00001 -0.00007 -0.00006 -0.00013 2.09681 A17 2.08976 0.00003 0.00007 0.00016 0.00022 2.08999 A18 2.09648 -0.00002 0.00000 -0.00010 -0.00009 2.09639 A19 2.09408 0.00001 0.00002 0.00007 0.00010 2.09417 A20 2.09450 -0.00002 -0.00010 -0.00010 -0.00020 2.09430 A21 2.09461 0.00002 0.00007 0.00003 0.00010 2.09471 A22 2.09355 -0.00000 0.00003 0.00000 0.00003 2.09358 A23 2.09596 -0.00000 0.00000 -0.00008 -0.00008 2.09589 A24 2.09367 0.00001 -0.00003 0.00008 0.00005 2.09372 A25 2.10471 -0.00002 -0.00010 -0.00010 -0.00021 2.10450 A26 2.07374 -0.00003 -0.00008 -0.00000 -0.00008 2.07366 A27 2.10473 0.00005 0.00017 0.00011 0.00028 2.10502 A28 2.07767 0.00006 0.00031 -0.00002 0.00029 2.07796 A29 2.13206 -0.00007 -0.00021 -0.00012 -0.00033 2.13173 A30 2.07341 0.00001 -0.00009 0.00014 0.00005 2.07346 A31 2.10834 -0.00001 0.00005 -0.00006 -0.00002 2.10832 A32 2.08810 0.00001 -0.00012 0.00003 -0.00009 2.08801 A33 2.08674 0.00000 0.00007 0.00003 0.00010 2.08685 A34 2.09447 -0.00004 -0.00011 -0.00004 -0.00015 2.09432 A35 2.09084 0.00004 0.00017 0.00005 0.00022 2.09106 A36 2.09784 -0.00000 -0.00006 -0.00002 -0.00008 2.09776 A37 2.08735 -0.00001 0.00009 -0.00003 0.00006 2.08742 A38 2.09848 0.00001 -0.00003 0.00002 -0.00001 2.09846 A39 2.09734 0.00000 -0.00006 0.00001 -0.00005 2.09730 A40 2.09852 0.00003 -0.00000 0.00006 0.00006 2.09858 A41 2.09539 0.00000 0.00002 0.00006 0.00008 2.09547 A42 2.08927 -0.00004 -0.00002 -0.00012 -0.00014 2.08913 A43 2.10426 0.00002 0.00007 -0.00007 0.00000 2.10426 A44 2.10403 -0.00004 -0.00009 -0.00034 -0.00043 2.10361 A45 2.07489 0.00003 0.00002 0.00041 0.00043 2.07531 A46 1.91167 0.00019 -0.00042 0.00078 0.00036 1.91204 D1 2.80836 0.00000 -0.02185 -0.00057 -0.02242 2.78594 D2 -0.36100 0.00001 -0.02324 -0.00034 -0.02357 -0.38457 D3 -1.24982 -0.00007 -0.02389 -0.00035 -0.02425 -1.27407 D4 1.86401 -0.00007 -0.02528 -0.00012 -0.02540 1.83861 D5 0.72197 0.00004 -0.02352 -0.00007 -0.02358 0.69839 D6 -2.44739 0.00005 -0.02490 0.00017 -0.02473 -2.47212 D7 -1.64197 -0.00001 -0.01903 0.00026 -0.01877 -1.66074 D8 1.48972 -0.00002 -0.01832 0.00036 -0.01795 1.47177 D9 2.47265 0.00004 -0.01555 -0.00022 -0.01577 2.45688 D10 -0.67884 0.00003 -0.01484 -0.00012 -0.01495 -0.69379 D11 0.44815 -0.00002 -0.01632 0.00004 -0.01628 0.43187 D12 -2.70334 -0.00002 -0.01560 0.00014 -0.01546 -2.71881 D13 -1.00564 0.00001 -0.00684 -0.00010 -0.00694 -1.01258 D14 1.20746 -0.00002 -0.00826 0.00019 -0.00807 1.19940 D15 -3.01883 -0.00005 -0.00798 -0.00035 -0.00833 -3.02716 D16 0.03916 -0.00002 0.02074 -0.00004 0.02070 0.05987 D17 -3.09580 -0.00001 0.01964 -0.00033 0.01931 -3.07649 D18 -3.07438 -0.00003 0.02215 -0.00027 0.02188 -3.05251 D19 0.07384 -0.00002 0.02105 -0.00056 0.02049 0.09432 D20 -3.13484 0.00002 -0.00144 -0.00011 -0.00156 -3.13640 D21 0.02575 -0.00001 -0.00062 -0.00061 -0.00123 0.02451 D22 0.00007 0.00001 -0.00033 0.00018 -0.00015 -0.00009 D23 -3.12253 -0.00002 0.00050 -0.00033 0.00017 -3.12236 D24 3.13164 -0.00001 0.00030 0.00008 0.00038 3.13202 D25 -0.00635 0.00000 0.00125 0.00027 0.00151 -0.00483 D26 -0.00358 -0.00001 -0.00076 -0.00020 -0.00096 -0.00454 D27 -3.14157 0.00001 0.00018 -0.00000 0.00018 -3.14139 D28 0.00328 -0.00001 0.00107 -0.00009 0.00097 0.00425 D29 -3.13669 -0.00001 0.00069 -0.00012 0.00057 -3.13613 D30 3.12617 0.00001 0.00025 0.00039 0.00065 3.12682 D31 -0.01380 0.00001 -0.00012 0.00036 0.00024 -0.01356 D32 -0.00315 0.00001 -0.00072 0.00003 -0.00069 -0.00384 D33 3.13847 0.00001 -0.00083 0.00015 -0.00068 3.13779 D34 3.13682 0.00001 -0.00034 0.00006 -0.00028 3.13654 D35 -0.00474 0.00001 -0.00046 0.00018 -0.00027 -0.00502 D36 -0.00036 0.00000 -0.00036 -0.00005 -0.00041 -0.00077 D37 3.14060 -0.00000 -0.00041 -0.00013 -0.00054 3.14006 D38 3.14121 -0.00000 -0.00025 -0.00017 -0.00042 3.14079 D39 -0.00102 -0.00001 -0.00030 -0.00025 -0.00055 -0.00157 D40 0.00374 0.00000 0.00111 0.00013 0.00124 0.00498 D41 -3.14152 -0.00001 0.00015 -0.00006 0.00008 -3.14144 D42 -3.13722 0.00000 0.00115 0.00022 0.00137 -3.13585 D43 0.00071 -0.00001 0.00019 0.00002 0.00021 0.00092 D44 3.12543 -0.00001 0.00094 0.00044 0.00139 3.12682 D45 -0.02052 -0.00000 0.00102 0.00016 0.00118 -0.01933 D46 -0.00660 -0.00000 0.00025 0.00035 0.00060 -0.00600 D47 3.13063 0.00001 0.00034 0.00007 0.00040 3.13104 D48 -3.12982 -0.00001 -0.00152 -0.00050 -0.00202 -3.13184 D49 0.01547 -0.00001 -0.00178 -0.00037 -0.00216 0.01332 D50 0.00190 -0.00002 -0.00081 -0.00040 -0.00120 0.00070 D51 -3.13599 -0.00001 -0.00107 -0.00027 -0.00134 -3.13734 D52 0.00592 0.00002 0.00042 0.00002 0.00044 0.00636 D53 3.13839 -0.00000 -0.00014 -0.00030 -0.00045 3.13795 D54 -3.13132 0.00001 0.00034 0.00030 0.00064 -3.13068 D55 0.00116 -0.00001 -0.00023 -0.00002 -0.00025 0.00091 D56 -0.00045 -0.00002 -0.00055 -0.00034 -0.00088 -0.00134 D57 3.13547 -0.00001 -0.00041 -0.00001 -0.00042 3.13505 D58 -3.13289 0.00000 0.00002 -0.00002 0.00000 -3.13289 D59 0.00303 0.00001 0.00016 0.00031 0.00047 0.00350 D60 -0.00421 -0.00000 -0.00000 0.00029 0.00029 -0.00392 D61 3.13847 0.00001 0.00051 0.00027 0.00077 3.13924 D62 -3.14014 -0.00001 -0.00014 -0.00004 -0.00018 -3.14032 D63 0.00254 0.00000 0.00037 -0.00007 0.00031 0.00285 D64 0.00348 0.00002 0.00069 0.00008 0.00077 0.00425 D65 3.14144 0.00002 0.00095 -0.00004 0.00091 -3.14084 D66 -3.13919 0.00001 0.00018 0.00010 0.00028 -3.13891 D67 -0.00124 0.00001 0.00044 -0.00002 0.00042 -0.00082 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.118727 0.001800 NO RMS Displacement 0.017874 0.001200 NO Predicted change in Energy=-1.638726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042876 0.249252 -0.003587 2 6 0 -0.010588 -0.021265 1.523142 3 6 0 1.312958 -0.058193 2.212196 4 6 0 2.519132 0.209685 1.552990 5 6 0 3.723786 0.154650 2.244173 6 6 0 3.738999 -0.172551 3.596819 7 6 0 2.543626 -0.441445 4.262226 8 6 0 1.340510 -0.381672 3.575630 9 1 0 0.406529 -0.588219 4.081588 10 1 0 2.553739 -0.697650 5.314596 11 1 0 4.679624 -0.218223 4.132461 12 1 0 4.650654 0.368483 1.726393 13 1 0 2.526272 0.479129 0.506063 14 8 0 -1.049053 -0.168369 2.141998 15 6 0 -1.325733 -0.210188 -0.660087 16 6 0 -1.368611 -1.471731 -1.254950 17 6 0 -2.535307 -1.937929 -1.853852 18 6 0 -3.675131 -1.140210 -1.870876 19 6 0 -3.639765 0.122547 -1.284846 20 6 0 -2.473739 0.582556 -0.681720 21 1 0 -2.470523 1.568289 -0.231679 22 1 0 -4.522421 0.750887 -1.295737 23 1 0 -4.583592 -1.496828 -2.341341 24 1 0 -2.549715 -2.918740 -2.314042 25 1 0 -0.480995 -2.095373 -1.254608 26 8 0 0.262117 1.633330 -0.215555 27 1 0 -0.375985 2.181184 0.258893 28 1 0 0.782534 -0.291109 -0.466406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550847 0.000000 3 C 2.615819 1.492627 0.000000 4 C 2.998064 2.540416 1.400417 0.000000 5 C 4.387382 3.807412 2.420417 1.389948 0.000000 6 C 5.238648 4.287474 2.795699 2.410688 1.391741 7 C 5.036290 3.768706 2.421580 2.786491 2.412602 8 C 3.888781 2.483559 1.401552 2.414524 2.782162 9 H 4.194279 2.653501 2.144100 3.390214 3.864213 10 H 5.993505 4.626920 3.401959 3.869643 3.394543 11 H 6.295033 5.370794 3.879106 3.391829 2.149021 12 H 5.003626 4.681922 3.399746 2.144451 1.083007 13 H 2.629279 2.778579 2.161419 1.081067 2.135498 14 O 2.406312 1.217798 2.365621 3.636180 4.784849 15 C 1.512547 2.555736 3.903307 4.456118 5.836564 16 C 2.507043 3.415534 4.605432 5.081952 6.389170 17 C 3.797295 4.631619 5.905531 6.462675 7.768458 18 C 4.314006 5.118621 6.536305 7.205135 8.564711 19 C 3.820377 4.590904 6.065594 6.781808 8.165592 20 C 2.545594 3.360525 4.808782 5.482857 6.866824 21 H 2.772247 3.414287 4.788810 5.470604 6.818921 22 H 4.689095 5.375773 6.856520 7.615223 8.993687 23 H 5.397406 6.166351 7.587732 8.278085 9.631555 24 H 4.653881 5.437509 6.602257 7.101703 8.341454 25 H 2.693375 3.498443 4.403079 4.711333 5.914749 26 O 1.433047 2.415600 3.139983 3.201349 4.496656 27 H 1.977932 2.565662 3.418001 3.734060 4.985609 28 H 1.089722 2.158740 2.740530 2.710078 4.024538 6 7 8 9 10 6 C 0.000000 7 C 1.394270 0.000000 8 C 2.407682 1.386533 0.000000 9 H 3.393102 2.149734 1.082116 0.000000 10 H 2.152052 1.083155 2.143774 2.478466 0.000000 11 H 1.083408 2.151547 3.389167 4.289385 2.479250 12 H 2.149959 3.394996 3.865160 4.947203 4.290559 13 H 3.383514 3.867365 3.401360 4.291493 4.950510 14 O 5.004195 4.180584 2.794783 2.461098 4.829661 15 C 6.616206 6.265348 5.007950 5.062323 7.140361 16 C 7.163464 6.841514 5.644650 5.693009 7.690446 17 C 8.496664 8.089588 6.850049 6.760589 8.878250 18 C 9.262904 8.762201 7.442881 7.238541 9.519753 19 C 8.852338 8.326008 6.977220 6.758423 9.087620 20 C 7.581174 7.117944 5.796832 5.688212 7.929077 21 H 7.499739 7.026799 5.729042 5.615356 7.819133 22 H 9.645772 9.068717 7.706288 7.416426 9.791159 23 H 10.309267 9.773340 8.446840 8.184186 10.497311 24 H 9.056917 8.679079 7.500587 7.421239 9.443230 25 H 6.711329 6.505326 5.439288 5.615532 7.370053 26 O 5.466637 5.436957 4.426765 4.839584 6.423984 27 H 5.797837 5.606156 4.529385 4.784863 6.513916 28 H 5.026384 5.048168 4.081371 4.573171 6.059903 11 12 13 14 15 11 H 0.000000 12 H 2.476737 0.000000 13 H 4.274808 2.452437 0.000000 14 O 6.064830 5.740000 3.984782 0.000000 15 C 7.683287 6.461219 4.083259 2.816023 0.000000 16 C 8.196135 6.964650 4.698631 3.652414 1.395418 17 C 9.531451 8.353187 6.085306 4.615963 2.423475 18 C 10.329185 9.194303 6.835898 4.893253 2.801897 19 C 9.933557 8.823780 6.430747 4.305773 2.419872 20 C 8.659572 7.523418 5.140198 3.250692 1.395288 21 H 8.565159 7.482296 5.167058 3.266634 2.158022 22 H 10.727635 9.665652 7.280413 4.972659 3.398019 23 H 11.373307 10.261440 7.909632 5.861578 3.885319 24 H 10.055522 8.886859 6.727863 5.447276 3.401463 25 H 7.692606 6.425790 4.332629 3.946261 2.149642 26 O 6.468992 4.962888 2.641838 3.243970 2.473345 27 H 6.805943 5.541349 3.373600 3.085369 2.732252 28 H 6.028449 4.495084 2.139996 3.189600 2.118691 16 17 18 19 20 16 C 0.000000 17 C 1.391834 0.000000 18 C 2.410250 1.391346 0.000000 19 C 2.775024 2.406066 1.392566 0.000000 20 C 2.402082 2.780383 2.413578 1.391037 0.000000 21 H 3.391610 3.863833 3.387332 2.136926 1.083613 22 H 3.858525 3.389668 2.150566 1.083519 2.145333 23 H 3.393667 2.151206 1.083427 2.151597 3.395536 24 H 2.147211 1.083500 2.150843 3.390705 3.863848 25 H 1.084800 2.145712 3.390373 3.859781 3.386818 26 O 3.658008 4.823224 5.092597 4.318626 2.967548 27 H 4.076863 5.108174 5.143145 4.156124 2.800167 28 H 2.577421 3.955388 4.750189 4.516379 3.378308 21 22 23 24 25 21 H 0.000000 22 H 2.451663 0.000000 23 H 4.279098 2.479769 0.000000 24 H 4.947316 4.288902 2.481781 0.000000 25 H 4.292671 4.943280 4.286088 2.465752 0.000000 26 O 2.733462 4.983704 6.147988 5.747294 3.941456 27 H 2.236826 4.653553 6.163841 6.111817 4.537692 28 H 3.754309 5.469561 5.810719 4.628400 2.339474 26 27 28 26 O 0.000000 27 H 0.965618 0.000000 28 H 2.009285 2.824970 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 0.483067 -0.769624 0.143872 2 6 0 -0.480390 0.433520 0.315107 3 6 0 -1.935040 0.223978 0.054298 4 6 0 -2.475164 -1.026777 -0.269811 5 6 0 -3.837721 -1.162109 -0.508715 6 6 0 -4.674195 -0.052432 -0.432078 7 6 0 -4.146249 1.197330 -0.110585 8 6 0 -2.788131 1.333179 0.133409 9 1 0 -2.367142 2.298057 0.383919 10 1 0 -4.795572 2.062293 -0.051899 11 1 0 -5.735360 -0.159921 -0.622200 12 1 0 -4.246337 -2.134700 -0.753671 13 1 0 -1.843638 -1.902743 -0.320450 14 8 0 -0.054057 1.512896 0.684184 15 6 0 1.924093 -0.352422 -0.048957 16 6 0 2.428497 -0.236423 -1.344841 17 6 0 3.743936 0.161762 -1.564550 18 6 0 4.575338 0.442305 -0.484776 19 6 0 4.082205 0.323505 0.812122 20 6 0 2.765108 -0.068674 1.027616 21 1 0 2.403707 -0.153439 2.045663 22 1 0 4.723766 0.538008 1.658526 23 1 0 5.601716 0.746706 -0.651215 24 1 0 4.119998 0.243245 -2.577422 25 1 0 1.789362 -0.463255 -2.191508 26 8 0 0.273294 -1.665912 1.242182 27 1 0 0.426795 -1.199588 2.073685 28 1 0 0.176689 -1.333241 -0.737015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5476602 0.2534708 0.2476110 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 988.7329275417 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= 503 1.00D-06 EigRej= 5.63D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.015860 -0.000295 -0.000214 Ang= 1.82 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 5.66D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1570 767. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2238 1134. Error on total polarization charges = 0.01836 SCF Done: E(RB3LYP) = -691.367975339 A.U. after 11 cycles NFock= 11 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 0.000010810 0.000003040 0.000010899 2 6 0.000030365 0.000049069 -0.000018987 3 6 -0.000016710 0.000002757 -0.000013253 4 6 -0.000003336 0.000003266 0.000000100 5 6 0.000005179 -0.000001097 -0.000010166 6 6 0.000003330 0.000004234 -0.000001308 7 6 -0.000010655 0.000000548 -0.000001840 8 6 0.000008088 -0.000000926 0.000009939 9 1 -0.000006227 -0.000000773 -0.000003068 10 1 0.000002742 0.000000815 0.000002656 11 1 0.000003424 0.000001331 0.000002055 12 1 0.000004522 -0.000003379 0.000002375 13 1 0.000009052 -0.000003192 0.000010376 14 8 -0.000008981 -0.000023044 -0.000001086 15 6 -0.000041759 0.000040887 -0.000018821 16 6 -0.000023955 -0.000010589 -0.000024357 17 6 0.000045675 -0.000010717 0.000011085 18 6 -0.000022156 0.000055743 0.000034549 19 6 -0.000030939 -0.000038218 -0.000028451 20 6 0.000042122 -0.000012941 -0.000009828 21 1 -0.000019975 -0.000007524 -0.000026336 22 1 -0.000001374 0.000007786 -0.000001361 23 1 -0.000000980 -0.000001321 -0.000001745 24 1 -0.000007615 -0.000001851 -0.000000386 25 1 0.000012858 -0.000006143 0.000007882 26 8 0.000023570 -0.000022800 0.000024053 27 1 0.000007061 -0.000024035 0.000065824 28 1 -0.000014137 -0.000000926 -0.000020799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065824 RMS 0.000019524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131381 RMS 0.000023157 Search for a local minimum. Step number 28 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -9.22D-07 DEPred=-1.64D-06 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 8.39D-02 DXNew= 2.6547D-01 2.5178D-01 Trust test= 5.62D-01 RLast= 8.39D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 0 1 1 -1 1 0 -1 -1 -1 1 -1 -1 1 -1 -1 0 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00053 0.00117 0.00304 0.00771 0.01348 Eigenvalues --- 0.01633 0.01962 0.02071 0.02075 0.02112 Eigenvalues --- 0.02120 0.02128 0.02133 0.02141 0.02143 Eigenvalues --- 0.02149 0.02151 0.02156 0.02166 0.02183 Eigenvalues --- 0.02228 0.02371 0.03737 0.04569 0.06256 Eigenvalues --- 0.08440 0.13729 0.14016 0.15699 0.15935 Eigenvalues --- 0.15991 0.15999 0.16002 0.16009 0.16030 Eigenvalues --- 0.16078 0.16774 0.18061 0.21667 0.21799 Eigenvalues --- 0.22001 0.22038 0.22517 0.23177 0.23715 Eigenvalues --- 0.24072 0.24335 0.25979 0.27361 0.29117 Eigenvalues --- 0.32362 0.33428 0.33931 0.35072 0.35111 Eigenvalues --- 0.35179 0.35189 0.35195 0.35199 0.35240 Eigenvalues --- 0.35352 0.35516 0.36176 0.37251 0.40557 Eigenvalues --- 0.41556 0.42094 0.42352 0.42572 0.45097 Eigenvalues --- 0.45687 0.46185 0.46282 0.46550 0.46705 Eigenvalues --- 0.48632 0.53999 0.93860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.93070309D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81315 -2.00000 0.52473 0.38772 0.41279 RFO-DIIS coefs: 0.91393 -0.05232 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00508034 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93068 -0.00003 0.00018 -0.00023 -0.00005 2.93063 R2 2.85830 0.00006 0.00022 -0.00000 0.00022 2.85852 R3 2.70807 -0.00005 -0.00036 -0.00011 -0.00047 2.70760 R4 2.05928 -0.00000 0.00007 0.00002 0.00009 2.05937 R5 2.82066 -0.00000 -0.00012 0.00009 -0.00003 2.82062 R6 2.30130 0.00001 -0.00001 0.00005 0.00004 2.30134 R7 2.64640 0.00001 0.00001 -0.00002 -0.00001 2.64639 R8 2.64855 0.00001 0.00001 0.00001 0.00003 2.64858 R9 2.62662 0.00000 0.00004 -0.00007 -0.00003 2.62659 R10 2.04292 -0.00001 -0.00001 0.00000 -0.00000 2.04292 R11 2.63001 -0.00000 0.00004 -0.00006 -0.00002 2.62999 R12 2.04659 0.00000 0.00001 -0.00001 -0.00000 2.04659 R13 2.63479 0.00001 -0.00002 0.00004 0.00002 2.63480 R14 2.04734 0.00000 0.00001 -0.00001 -0.00000 2.04734 R15 2.62017 0.00000 -0.00001 -0.00001 -0.00002 2.62015 R16 2.04687 0.00000 0.00002 -0.00002 -0.00001 2.04686 R17 2.04490 0.00000 0.00004 -0.00007 -0.00003 2.04488 R18 2.63696 0.00002 -0.00003 0.00011 0.00009 2.63704 R19 2.63671 -0.00000 0.00008 -0.00035 -0.00027 2.63644 R20 2.63019 -0.00002 -0.00002 -0.00014 -0.00015 2.63003 R21 2.04998 0.00001 0.00007 -0.00008 -0.00001 2.04997 R22 2.62926 0.00003 -0.00001 0.00016 0.00015 2.62941 R23 2.04752 0.00000 0.00001 -0.00002 -0.00000 2.04752 R24 2.63157 -0.00005 0.00004 -0.00022 -0.00018 2.63138 R25 2.04738 0.00000 0.00002 -0.00003 -0.00001 2.04737 R26 2.62868 0.00002 0.00005 0.00011 0.00016 2.62884 R27 2.04755 0.00001 -0.00000 0.00001 0.00001 2.04756 R28 2.04773 -0.00002 -0.00003 0.00000 -0.00002 2.04771 R29 1.82475 0.00001 -0.00002 -0.00003 -0.00005 1.82471 A1 1.97356 0.00005 -0.00045 -0.00012 -0.00057 1.97299 A2 1.88563 -0.00013 0.00019 0.00015 0.00034 1.88596 A3 1.89214 0.00002 -0.00007 -0.00001 -0.00008 1.89206 A4 1.99290 0.00008 0.00037 -0.00011 0.00026 1.99316 A5 1.88332 -0.00004 0.00023 -0.00035 -0.00012 1.88321 A6 1.82854 0.00002 -0.00028 0.00049 0.00021 1.82875 A7 2.06830 0.00000 0.00045 -0.00049 -0.00004 2.06826 A8 2.09855 -0.00001 -0.00025 0.00007 -0.00017 2.09838 A9 2.11596 0.00000 -0.00021 0.00042 0.00021 2.11618 A10 2.14325 0.00001 0.00013 -0.00026 -0.00012 2.14313 A11 2.06261 -0.00001 -0.00016 0.00022 0.00006 2.06266 A12 2.07732 -0.00001 0.00003 0.00004 0.00007 2.07738 A13 2.09998 0.00001 -0.00007 0.00005 -0.00002 2.09996 A14 2.10507 0.00001 0.00001 -0.00016 -0.00016 2.10492 A15 2.07798 -0.00001 0.00006 0.00011 0.00017 2.07815 A16 2.09681 -0.00000 0.00004 -0.00007 -0.00003 2.09678 A17 2.08999 0.00001 -0.00005 0.00012 0.00007 2.09005 A18 2.09639 -0.00000 0.00002 -0.00005 -0.00004 2.09636 A19 2.09417 -0.00000 -0.00000 0.00005 0.00005 2.09422 A20 2.09430 -0.00000 0.00004 -0.00009 -0.00005 2.09425 A21 2.09471 0.00000 -0.00004 0.00004 0.00000 2.09471 A22 2.09358 0.00000 -0.00002 0.00002 -0.00000 2.09358 A23 2.09589 -0.00000 0.00004 -0.00007 -0.00003 2.09586 A24 2.09372 0.00000 -0.00001 0.00005 0.00004 2.09375 A25 2.10450 0.00000 0.00003 -0.00009 -0.00007 2.10444 A26 2.07366 -0.00001 -0.00002 -0.00002 -0.00005 2.07361 A27 2.10502 0.00001 -0.00000 0.00012 0.00011 2.10513 A28 2.07796 -0.00005 -0.00022 -0.00010 -0.00032 2.07765 A29 2.13173 0.00007 0.00024 -0.00002 0.00023 2.13196 A30 2.07346 -0.00002 -0.00004 0.00012 0.00008 2.07354 A31 2.10832 0.00001 0.00002 -0.00007 -0.00004 2.10827 A32 2.08801 -0.00001 0.00005 -0.00005 -0.00001 2.08800 A33 2.08685 0.00000 -0.00007 0.00012 0.00005 2.08690 A34 2.09432 0.00000 0.00004 -0.00004 0.00001 2.09432 A35 2.09106 0.00001 -0.00006 0.00009 0.00003 2.09109 A36 2.09776 -0.00001 0.00002 -0.00006 -0.00004 2.09772 A37 2.08742 0.00000 -0.00003 0.00001 -0.00002 2.08739 A38 2.09846 -0.00000 -0.00000 -0.00001 -0.00002 2.09845 A39 2.09730 0.00000 0.00003 0.00001 0.00004 2.09734 A40 2.09858 -0.00000 -0.00000 0.00003 0.00002 2.09860 A41 2.09547 0.00001 -0.00003 0.00006 0.00003 2.09550 A42 2.08913 -0.00000 0.00003 -0.00008 -0.00005 2.08908 A43 2.10426 0.00002 0.00000 -0.00005 -0.00004 2.10422 A44 2.10361 0.00002 0.00010 -0.00010 0.00000 2.10361 A45 2.07531 -0.00003 -0.00010 0.00015 0.00004 2.07536 A46 1.91204 -0.00007 0.00002 0.00012 0.00014 1.91218 D1 2.78594 0.00001 0.00085 0.00042 0.00127 2.78721 D2 -0.38457 -0.00001 0.00085 0.00041 0.00126 -0.38331 D3 -1.27407 0.00005 0.00116 0.00030 0.00146 -1.27261 D4 1.83861 0.00003 0.00116 0.00030 0.00145 1.84006 D5 0.69839 0.00001 0.00088 0.00094 0.00183 0.70021 D6 -2.47212 0.00000 0.00088 0.00094 0.00182 -2.47031 D7 -1.66074 -0.00001 0.00801 0.00081 0.00882 -1.65193 D8 1.47177 -0.00001 0.00725 0.00095 0.00820 1.47997 D9 2.45688 0.00006 0.00782 0.00079 0.00861 2.46550 D10 -0.69379 0.00006 0.00707 0.00093 0.00800 -0.68579 D11 0.43187 0.00003 0.00780 0.00048 0.00828 0.44015 D12 -2.71881 0.00002 0.00705 0.00062 0.00767 -2.71114 D13 -1.01258 0.00002 0.00410 0.00030 0.00440 -1.00817 D14 1.19940 0.00004 0.00394 0.00018 0.00412 1.20351 D15 -3.02716 0.00004 0.00424 0.00001 0.00425 -3.02291 D16 0.05987 -0.00002 -0.00023 -0.00160 -0.00183 0.05804 D17 -3.07649 -0.00003 -0.00037 -0.00144 -0.00181 -3.07830 D18 -3.05251 -0.00000 -0.00023 -0.00159 -0.00182 -3.05432 D19 0.09432 -0.00001 -0.00037 -0.00143 -0.00180 0.09253 D20 -3.13640 -0.00001 -0.00023 0.00027 0.00004 -3.13636 D21 0.02451 -0.00001 -0.00000 -0.00004 -0.00004 0.02447 D22 -0.00009 0.00000 -0.00009 0.00011 0.00002 -0.00007 D23 -3.12236 0.00000 0.00013 -0.00020 -0.00006 -3.12242 D24 3.13202 0.00001 0.00026 -0.00031 -0.00005 3.13197 D25 -0.00483 0.00001 0.00004 -0.00014 -0.00011 -0.00494 D26 -0.00454 0.00000 0.00013 -0.00016 -0.00003 -0.00457 D27 -3.14139 -0.00000 -0.00009 0.00001 -0.00009 -3.14148 D28 0.00425 -0.00000 0.00001 -0.00003 -0.00002 0.00423 D29 -3.13613 -0.00000 0.00006 -0.00007 -0.00001 -3.13614 D30 3.12682 -0.00000 -0.00021 0.00027 0.00006 3.12688 D31 -0.01356 -0.00000 -0.00017 0.00024 0.00007 -0.01349 D32 -0.00384 0.00000 0.00003 0.00000 0.00003 -0.00381 D33 3.13779 0.00000 0.00001 0.00005 0.00007 3.13786 D34 3.13654 0.00000 -0.00001 0.00004 0.00002 3.13656 D35 -0.00502 0.00000 -0.00003 0.00009 0.00006 -0.00496 D36 -0.00077 -0.00000 0.00001 -0.00005 -0.00004 -0.00081 D37 3.14006 0.00000 0.00011 -0.00011 0.00000 3.14006 D38 3.14079 -0.00000 0.00003 -0.00010 -0.00008 3.14071 D39 -0.00157 0.00000 0.00012 -0.00016 -0.00003 -0.00160 D40 0.00498 -0.00000 -0.00009 0.00013 0.00004 0.00502 D41 -3.14144 0.00000 0.00014 -0.00004 0.00010 -3.14134 D42 -3.13585 -0.00001 -0.00019 0.00019 -0.00000 -3.13585 D43 0.00092 0.00000 0.00004 0.00001 0.00005 0.00097 D44 3.12682 -0.00002 -0.00081 0.00022 -0.00059 3.12623 D45 -0.01933 -0.00000 -0.00075 0.00040 -0.00035 -0.01968 D46 -0.00600 -0.00001 -0.00008 0.00008 0.00000 -0.00600 D47 3.13104 0.00000 -0.00002 0.00026 0.00024 3.13128 D48 -3.13184 0.00001 0.00100 -0.00030 0.00070 -3.13113 D49 0.01332 0.00002 0.00113 -0.00025 0.00087 0.01419 D50 0.00070 0.00001 0.00025 -0.00016 0.00009 0.00079 D51 -3.13734 0.00001 0.00038 -0.00011 0.00026 -3.13707 D52 0.00636 0.00001 -0.00014 0.00011 -0.00003 0.00633 D53 3.13795 0.00001 0.00009 -0.00015 -0.00006 3.13789 D54 -3.13068 -0.00001 -0.00021 -0.00007 -0.00027 -3.13095 D55 0.00091 -0.00000 0.00003 -0.00033 -0.00030 0.00061 D56 -0.00134 0.00000 0.00019 -0.00023 -0.00003 -0.00137 D57 3.13505 -0.00000 0.00009 -0.00013 -0.00004 3.13502 D58 -3.13289 0.00000 -0.00004 0.00003 -0.00001 -3.13289 D59 0.00350 -0.00000 -0.00014 0.00013 -0.00001 0.00349 D60 -0.00392 -0.00001 -0.00003 0.00015 0.00012 -0.00380 D61 3.13924 -0.00001 -0.00027 0.00026 -0.00001 3.13924 D62 -3.14032 -0.00000 0.00008 0.00005 0.00013 -3.14019 D63 0.00285 -0.00000 -0.00016 0.00016 -0.00000 0.00285 D64 0.00425 0.00000 -0.00020 0.00004 -0.00016 0.00410 D65 -3.14084 0.00000 -0.00032 -0.00000 -0.00032 -3.14117 D66 -3.13891 0.00000 0.00004 -0.00007 -0.00002 -3.13893 D67 -0.00082 -0.00000 -0.00008 -0.00011 -0.00019 -0.00101 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.019902 0.001800 NO RMS Displacement 0.005080 0.001200 NO Predicted change in Energy=-1.452502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043366 0.250882 -0.003297 2 6 0 -0.010505 -0.024451 1.522534 3 6 0 1.313074 -0.059931 2.211566 4 6 0 2.518658 0.211338 1.552683 5 6 0 3.723458 0.157509 2.243676 6 6 0 3.739366 -0.171827 3.595784 7 6 0 2.544573 -0.444117 4.260872 8 6 0 1.341285 -0.385545 3.574492 9 1 0 0.407697 -0.594612 4.080109 10 1 0 2.555318 -0.701975 5.312827 11 1 0 4.680123 -0.216486 4.131276 12 1 0 4.649908 0.373942 1.726230 13 1 0 2.525014 0.482397 0.506171 14 8 0 -1.048756 -0.176377 2.140624 15 6 0 -1.325987 -0.208709 -0.660416 16 6 0 -1.370034 -1.472939 -1.249569 17 6 0 -2.536492 -1.939824 -1.848207 18 6 0 -3.674977 -1.140193 -1.870727 19 6 0 -3.638370 0.125052 -1.290396 20 6 0 -2.472430 0.585874 -0.687530 21 1 0 -2.468121 1.573730 -0.242210 22 1 0 -4.519895 0.754898 -1.305566 23 1 0 -4.583261 -1.497390 -2.341077 24 1 0 -2.551874 -2.922680 -2.303979 25 1 0 -0.483548 -2.098160 -1.244688 26 8 0 0.259666 1.635729 -0.211337 27 1 0 -0.376607 2.181429 0.267974 28 1 0 0.782529 -0.287266 -0.467937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550822 0.000000 3 C 2.615750 1.492610 0.000000 4 C 2.997766 2.540309 1.400409 0.000000 5 C 4.387091 3.807313 2.420385 1.389932 0.000000 6 C 5.238428 4.287378 2.795617 2.410644 1.391730 7 C 5.036227 3.768691 2.421537 2.786499 2.412634 8 C 3.888813 2.483597 1.401566 2.414578 2.782216 9 H 4.194344 2.653520 2.144072 3.390220 3.864252 10 H 5.993519 4.626965 3.401943 3.869647 3.394548 11 H 6.294797 5.370698 3.879023 3.391771 2.148980 12 H 5.003322 4.681843 3.399744 2.144478 1.083006 13 H 2.628637 2.778262 2.161316 1.081064 2.135590 14 O 2.406191 1.217819 2.365763 3.636267 4.784990 15 C 1.512662 2.555331 3.903211 4.455956 5.836502 16 C 2.506950 3.410424 4.601642 5.080485 6.387862 17 C 3.797179 4.627220 5.902111 6.461277 7.767193 18 C 4.314045 5.117369 6.535498 7.204685 8.564414 19 C 3.820538 4.593074 6.067516 6.782295 8.166225 20 C 2.545732 3.364218 4.811639 5.483593 6.867642 21 H 2.772444 3.421752 4.794508 5.472268 6.820628 22 H 4.689269 5.379603 6.859860 7.616184 8.994824 23 H 5.397436 6.164993 7.586805 8.277582 9.631211 24 H 4.653735 5.431436 6.597219 7.099733 8.339576 25 H 2.693104 3.490209 4.396353 4.708748 5.912329 26 O 1.432799 2.415678 3.139329 3.200578 4.495562 27 H 1.977789 2.563954 3.414127 3.730187 4.980982 28 H 1.089769 2.158692 2.740966 2.710287 4.024889 6 7 8 9 10 6 C 0.000000 7 C 1.394279 0.000000 8 C 2.407679 1.386524 0.000000 9 H 3.393130 2.149782 1.082102 0.000000 10 H 2.152037 1.083151 2.143785 2.478587 0.000000 11 H 1.083407 2.151554 3.389163 4.289431 2.479226 12 H 2.149926 3.395006 3.865214 4.947241 4.290523 13 H 3.383544 3.867375 3.401342 4.291388 4.950515 14 O 5.004360 4.180807 2.795000 2.461256 4.829956 15 C 6.616222 6.265439 5.007999 5.062328 7.140552 16 C 7.160747 6.837220 5.639613 5.686586 7.685559 17 C 8.494071 8.085493 6.845335 6.754464 8.873512 18 C 9.262449 8.761497 7.441962 7.237288 9.519037 19 C 8.854031 8.328823 6.980315 6.762462 9.091111 20 C 7.583357 7.121649 5.801113 5.693775 7.933543 21 H 7.504003 7.033957 5.737382 5.626232 7.827657 22 H 9.648701 9.073564 7.711615 7.423465 9.797155 23 H 10.308712 9.772468 8.445733 8.182683 10.496392 24 H 9.052850 8.672619 7.493341 7.411852 9.435607 25 H 6.706261 6.497427 5.430245 5.604324 7.361050 26 O 5.465322 5.435735 4.425828 4.838682 6.422715 27 H 5.792527 5.600894 4.524773 4.780576 6.508513 28 H 5.026931 5.048864 4.082046 4.573804 6.060693 11 12 13 14 15 11 H 0.000000 12 H 2.476644 0.000000 13 H 4.274847 2.452648 0.000000 14 O 6.065011 5.740152 3.984627 0.000000 15 C 7.683341 6.461183 4.082739 2.814912 0.000000 16 C 8.193690 6.964628 4.698655 3.643858 1.395464 17 C 9.529095 8.353111 6.085154 4.608023 2.423413 18 C 10.328842 9.194260 6.835374 4.890492 2.801834 19 C 9.935215 8.823691 6.429824 4.309159 2.419790 20 C 8.661622 7.523221 5.139073 3.256736 1.395145 21 H 8.569110 7.482018 5.165508 3.279538 2.157883 22 H 10.730478 9.665516 7.279243 4.979186 3.397912 23 H 11.372878 10.261398 7.909105 5.858621 3.885248 24 H 10.051755 8.886843 6.728023 5.436547 3.401432 25 H 7.687990 6.425731 4.333154 3.933580 2.149675 26 O 6.467568 4.961904 2.641362 3.244598 2.473443 27 H 6.800413 5.537091 3.370883 3.085101 2.734226 28 H 6.029014 4.495351 2.139514 3.189121 2.118740 16 17 18 19 20 16 C 0.000000 17 C 1.391752 0.000000 18 C 2.410254 1.391426 0.000000 19 C 2.774994 2.406035 1.392468 0.000000 20 C 2.402057 2.780365 2.413583 1.391121 0.000000 21 H 3.391572 3.863802 3.387321 2.137017 1.083600 22 H 3.858499 3.389671 2.150502 1.083523 2.145378 23 H 3.393644 2.151263 1.083420 2.151527 3.395558 24 H 2.147155 1.083499 2.150891 3.390648 3.863829 25 H 1.084796 2.145667 3.390406 3.859749 3.386757 26 O 3.660282 4.825187 5.093205 4.317545 2.965351 27 H 4.079735 5.111561 5.146500 4.158882 2.802010 28 H 2.578817 3.956260 4.750228 4.515616 3.377182 21 22 23 24 25 21 H 0.000000 22 H 2.451731 0.000000 23 H 4.279117 2.479738 0.000000 24 H 4.947283 4.288882 2.481806 0.000000 25 H 4.292584 4.943252 4.286098 2.465746 0.000000 26 O 2.728667 4.981707 6.148672 5.750044 3.944884 27 H 2.236966 4.655948 6.167398 6.115444 4.540316 28 H 3.752464 5.468403 5.810745 4.629763 2.342142 26 27 28 26 O 0.000000 27 H 0.965594 0.000000 28 H 2.009264 2.824822 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 0.482967 -0.772965 0.129163 2 6 0 -0.479855 0.427422 0.321762 3 6 0 -1.934716 0.222989 0.058186 4 6 0 -2.475037 -1.021379 -0.289300 5 6 0 -3.837758 -1.152174 -0.529709 6 6 0 -4.674156 -0.044177 -0.431263 7 6 0 -4.146009 1.199266 -0.086410 8 6 0 -2.787723 1.330500 0.159119 9 1 0 -2.366485 2.290367 0.427743 10 1 0 -4.795349 2.062892 -0.010744 11 1 0 -5.735469 -0.148089 -0.622541 12 1 0 -4.246605 -2.119899 -0.792870 13 1 0 -1.843373 -1.896079 -0.357138 14 8 0 -0.052646 1.499999 0.709257 15 6 0 1.924192 -0.352322 -0.055432 16 6 0 2.425772 -0.202570 -1.348997 17 6 0 3.740885 0.200517 -1.561062 18 6 0 4.574876 0.452168 -0.476074 19 6 0 4.084519 0.299648 0.818243 20 6 0 2.767618 -0.097478 1.026288 21 1 0 2.408446 -0.209033 2.042525 22 1 0 4.728027 0.491479 1.668607 23 1 0 5.601068 0.760246 -0.636748 24 1 0 4.114811 0.308362 -2.572259 25 1 0 1.784531 -0.406503 -2.199881 26 8 0 0.272417 -1.689129 1.210470 27 1 0 0.421879 -1.237381 2.050683 28 1 0 0.176900 -1.319995 -0.762284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5482877 0.2535167 0.2476290 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 988.7770579642 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= 1.12D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.62D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999946 -0.010415 -0.000101 0.000042 Ang= -1.19 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= 15174003. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2233 316. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 2247 1042. Error on total polarization charges = 0.01837 SCF Done: E(RB3LYP) = -691.367973944 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 -0.000017552 -0.000070997 -0.000006910 2 6 0.000042142 0.000024547 -0.000002051 3 6 -0.000043826 0.000005635 0.000006004 4 6 -0.000017286 0.000000097 -0.000001282 5 6 0.000009442 0.000001247 -0.000012481 6 6 0.000003380 -0.000000355 0.000008737 7 6 -0.000004331 0.000004049 0.000001337 8 6 0.000018614 0.000001783 -0.000019525 9 1 -0.000011418 -0.000007149 0.000005694 10 1 0.000001122 0.000001669 0.000006177 11 1 0.000002758 -0.000001484 0.000005124 12 1 0.000003567 -0.000003550 -0.000002965 13 1 0.000027138 -0.000003962 0.000014685 14 8 0.000040724 -0.000052639 0.000012484 15 6 0.000010760 0.000019901 -0.000001853 16 6 -0.000033341 0.000007948 -0.000008558 17 6 0.000014655 -0.000008526 -0.000001989 18 6 -0.000009963 0.000014011 0.000036213 19 6 -0.000017558 0.000003134 -0.000021696 20 6 0.000003802 0.000006225 -0.000014282 21 1 -0.000032416 0.000004812 -0.000011064 22 1 -0.000000204 0.000006827 -0.000002607 23 1 -0.000004869 -0.000004297 -0.000002235 24 1 -0.000008222 -0.000004649 0.000000942 25 1 0.000016048 -0.000011569 -0.000018476 26 8 0.000044654 0.000017699 0.000008314 27 1 -0.000022441 0.000026940 0.000034993 28 1 -0.000015379 0.000022655 -0.000012730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070997 RMS 0.000018778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121086 RMS 0.000023741 Search for a local minimum. Step number 29 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= 1.40D-06 DEPred=-1.45D-06 R=-9.61D-01 Trust test=-9.61D-01 RLast= 2.23D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 1 -1 0 1 1 -1 1 0 -1 -1 -1 1 -1 -1 1 -1 -1 ITU= 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00012 0.00111 0.00503 0.00744 0.01358 Eigenvalues --- 0.01665 0.01935 0.01996 0.02081 0.02111 Eigenvalues --- 0.02119 0.02126 0.02130 0.02142 0.02143 Eigenvalues --- 0.02150 0.02153 0.02154 0.02165 0.02177 Eigenvalues --- 0.02223 0.02352 0.03517 0.04958 0.06447 Eigenvalues --- 0.07913 0.12132 0.14121 0.15779 0.15806 Eigenvalues --- 0.15964 0.15998 0.16001 0.16009 0.16030 Eigenvalues --- 0.16079 0.16318 0.17844 0.21659 0.21729 Eigenvalues --- 0.22001 0.22045 0.22385 0.23368 0.23788 Eigenvalues --- 0.24109 0.25953 0.26325 0.28497 0.31716 Eigenvalues --- 0.32919 0.33660 0.34434 0.34893 0.35153 Eigenvalues --- 0.35186 0.35191 0.35196 0.35199 0.35250 Eigenvalues --- 0.35410 0.35612 0.36042 0.38667 0.41038 Eigenvalues --- 0.41661 0.42355 0.42632 0.43963 0.45091 Eigenvalues --- 0.45743 0.46247 0.46452 0.46551 0.46938 Eigenvalues --- 0.49022 0.54255 0.93428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.45432942D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 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 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10512203 RMS(Int)= 0.00322458 Iteration 2 RMS(Cart)= 0.00789777 RMS(Int)= 0.00001518 Iteration 3 RMS(Cart)= 0.00003479 RMS(Int)= 0.00001135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93063 0.00003 0.00000 0.00018 0.00018 2.93081 R2 2.85852 0.00006 0.00000 0.00460 0.00460 2.86312 R3 2.70760 0.00004 0.00000 -0.00853 -0.00853 2.69907 R4 2.05937 -0.00002 0.00000 0.00240 0.00240 2.06177 R5 2.82062 -0.00001 0.00000 -0.00018 -0.00018 2.82044 R6 2.30134 -0.00002 0.00000 0.00020 0.00020 2.30155 R7 2.64639 0.00002 0.00000 -0.00007 -0.00007 2.64632 R8 2.64858 -0.00000 0.00000 0.00028 0.00028 2.64885 R9 2.62659 0.00002 0.00000 -0.00026 -0.00026 2.62633 R10 2.04292 -0.00002 0.00000 -0.00047 -0.00047 2.04245 R11 2.62999 0.00001 0.00000 -0.00017 -0.00017 2.62982 R12 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 R13 2.63480 -0.00000 0.00000 0.00018 0.00018 2.63498 R14 2.04734 0.00000 0.00000 0.00005 0.00005 2.04740 R15 2.62015 -0.00000 0.00000 -0.00026 -0.00026 2.61989 R16 2.04686 0.00001 0.00000 -0.00003 -0.00003 2.04683 R17 2.04488 0.00001 0.00000 -0.00029 -0.00029 2.04459 R18 2.63704 0.00003 0.00000 0.00124 0.00125 2.63829 R19 2.63644 0.00005 0.00000 -0.00430 -0.00430 2.63214 R20 2.63003 0.00001 0.00000 -0.00278 -0.00278 2.62725 R21 2.04997 0.00002 0.00000 0.00008 0.00008 2.05005 R22 2.62941 0.00001 0.00000 0.00276 0.00276 2.63217 R23 2.04752 0.00001 0.00000 0.00004 0.00004 2.04756 R24 2.63138 -0.00002 0.00000 -0.00321 -0.00321 2.62817 R25 2.04737 0.00001 0.00000 -0.00015 -0.00015 2.04722 R26 2.62884 0.00001 0.00000 0.00302 0.00301 2.63185 R27 2.04756 0.00000 0.00000 0.00017 0.00017 2.04773 R28 2.04771 -0.00000 0.00000 -0.00048 -0.00048 2.04723 R29 1.82471 0.00004 0.00000 -0.00075 -0.00075 1.82396 A1 1.97299 0.00002 0.00000 -0.01044 -0.01048 1.96251 A2 1.88596 -0.00005 0.00000 0.01056 0.01058 1.89654 A3 1.89206 0.00001 0.00000 -0.00432 -0.00438 1.88768 A4 1.99316 0.00002 0.00000 0.00424 0.00427 1.99743 A5 1.88321 -0.00000 0.00000 -0.00201 -0.00206 1.88114 A6 1.82875 -0.00000 0.00000 0.00227 0.00228 1.83103 A7 2.06826 0.00012 0.00000 0.00059 0.00058 2.06885 A8 2.09838 -0.00002 0.00000 -0.00242 -0.00243 2.09595 A9 2.11618 -0.00010 0.00000 0.00192 0.00192 2.11810 A10 2.14313 0.00008 0.00000 -0.00050 -0.00050 2.14262 A11 2.06266 -0.00007 0.00000 0.00006 0.00006 2.06272 A12 2.07738 -0.00002 0.00000 0.00042 0.00042 2.07781 A13 2.09996 0.00000 0.00000 0.00000 -0.00000 2.09996 A14 2.10492 0.00003 0.00000 -0.00153 -0.00154 2.10338 A15 2.07815 -0.00003 0.00000 0.00162 0.00162 2.07977 A16 2.09678 0.00000 0.00000 -0.00037 -0.00037 2.09640 A17 2.09005 -0.00000 0.00000 0.00093 0.00093 2.09099 A18 2.09636 -0.00000 0.00000 -0.00056 -0.00056 2.09579 A19 2.09422 -0.00001 0.00000 0.00049 0.00049 2.09472 A20 2.09425 0.00001 0.00000 -0.00043 -0.00043 2.09382 A21 2.09471 -0.00000 0.00000 -0.00006 -0.00006 2.09465 A22 2.09358 -0.00000 0.00000 -0.00008 -0.00008 2.09350 A23 2.09586 0.00000 0.00000 -0.00046 -0.00046 2.09540 A24 2.09375 0.00000 0.00000 0.00054 0.00054 2.09429 A25 2.10444 0.00002 0.00000 -0.00045 -0.00045 2.10398 A26 2.07361 -0.00001 0.00000 -0.00072 -0.00072 2.07289 A27 2.10513 -0.00001 0.00000 0.00118 0.00118 2.10631 A28 2.07765 0.00001 0.00000 -0.00501 -0.00504 2.07261 A29 2.13196 0.00003 0.00000 0.00367 0.00365 2.13561 A30 2.07354 -0.00004 0.00000 0.00124 0.00123 2.07477 A31 2.10827 0.00001 0.00000 -0.00078 -0.00077 2.10750 A32 2.08800 0.00000 0.00000 -0.00022 -0.00023 2.08777 A33 2.08690 -0.00002 0.00000 0.00102 0.00101 2.08791 A34 2.09432 0.00000 0.00000 0.00035 0.00036 2.09468 A35 2.09109 0.00000 0.00000 0.00049 0.00049 2.09158 A36 2.09772 -0.00001 0.00000 -0.00084 -0.00084 2.09689 A37 2.08739 0.00000 0.00000 -0.00041 -0.00041 2.08698 A38 2.09845 -0.00001 0.00000 -0.00038 -0.00038 2.09807 A39 2.09734 0.00000 0.00000 0.00078 0.00078 2.09812 A40 2.09860 -0.00000 0.00000 0.00004 0.00004 2.09864 A41 2.09550 0.00000 0.00000 0.00062 0.00062 2.09613 A42 2.08908 -0.00000 0.00000 -0.00066 -0.00066 2.08842 A43 2.10422 0.00002 0.00000 -0.00044 -0.00044 2.10378 A44 2.10361 0.00003 0.00000 -0.00003 -0.00004 2.10357 A45 2.07536 -0.00004 0.00000 0.00047 0.00046 2.07582 A46 1.91218 0.00000 0.00000 0.00324 0.00324 1.91541 D1 2.78721 0.00003 0.00000 0.08823 0.08827 2.87548 D2 -0.38331 0.00002 0.00000 0.09161 0.09163 -0.29168 D3 -1.27261 0.00004 0.00000 0.09441 0.09440 -1.17820 D4 1.84006 0.00003 0.00000 0.09778 0.09777 1.93783 D5 0.70021 0.00002 0.00000 0.10020 0.10017 0.80039 D6 -2.47031 0.00001 0.00000 0.10357 0.10354 -2.36676 D7 -1.65193 0.00000 0.00000 0.17131 0.17129 -1.48063 D8 1.47997 -0.00000 0.00000 0.15917 0.15915 1.63912 D9 2.46550 0.00004 0.00000 0.16207 0.16208 2.62757 D10 -0.68579 0.00003 0.00000 0.14993 0.14993 -0.53586 D11 0.44015 0.00003 0.00000 0.15812 0.15813 0.59828 D12 -2.71114 0.00002 0.00000 0.14597 0.14599 -2.56515 D13 -1.00817 0.00000 0.00000 0.07679 0.07677 -0.93140 D14 1.20351 0.00001 0.00000 0.07460 0.07462 1.27813 D15 -3.02291 0.00001 0.00000 0.07590 0.07589 -2.94702 D16 0.05804 -0.00003 0.00000 -0.09414 -0.09414 -0.03610 D17 -3.07830 -0.00004 0.00000 -0.09057 -0.09057 3.11432 D18 -3.05432 -0.00002 0.00000 -0.09747 -0.09748 3.13139 D19 0.09253 -0.00003 0.00000 -0.09390 -0.09391 -0.00138 D20 -3.13636 -0.00001 0.00000 0.00549 0.00549 -3.13087 D21 0.02447 -0.00001 0.00000 0.00000 0.00001 0.02448 D22 -0.00007 0.00000 0.00000 0.00189 0.00189 0.00183 D23 -3.12242 -0.00000 0.00000 -0.00360 -0.00359 -3.12602 D24 3.13197 0.00002 0.00000 -0.00188 -0.00188 3.13009 D25 -0.00494 0.00001 0.00000 -0.00512 -0.00512 -0.01006 D26 -0.00457 0.00001 0.00000 0.00156 0.00156 -0.00301 D27 -3.14148 -0.00000 0.00000 -0.00168 -0.00168 3.14003 D28 0.00423 -0.00001 0.00000 -0.00423 -0.00423 -0.00000 D29 -3.13614 -0.00000 0.00000 -0.00312 -0.00312 -3.13926 D30 3.12688 -0.00000 0.00000 0.00114 0.00114 3.12802 D31 -0.01349 -0.00000 0.00000 0.00226 0.00226 -0.01123 D32 -0.00381 0.00001 0.00000 0.00313 0.00313 -0.00068 D33 3.13786 0.00001 0.00000 0.00404 0.00404 -3.14129 D34 3.13656 0.00000 0.00000 0.00201 0.00201 3.13857 D35 -0.00496 0.00000 0.00000 0.00292 0.00292 -0.00204 D36 -0.00081 0.00000 0.00000 0.00031 0.00031 -0.00050 D37 3.14006 0.00000 0.00000 0.00110 0.00110 3.14117 D38 3.14071 0.00000 0.00000 -0.00060 -0.00060 3.14011 D39 -0.00160 0.00000 0.00000 0.00019 0.00019 -0.00141 D40 0.00502 -0.00001 0.00000 -0.00266 -0.00266 0.00236 D41 -3.14134 0.00000 0.00000 0.00063 0.00064 -3.14070 D42 -3.13585 -0.00001 0.00000 -0.00345 -0.00345 -3.13930 D43 0.00097 0.00000 0.00000 -0.00016 -0.00015 0.00082 D44 3.12623 -0.00002 0.00000 -0.01308 -0.01306 3.11317 D45 -0.01968 -0.00001 0.00000 -0.00770 -0.00769 -0.02736 D46 -0.00600 -0.00002 0.00000 -0.00136 -0.00136 -0.00736 D47 3.13128 -0.00001 0.00000 0.00402 0.00401 3.13529 D48 -3.13113 0.00001 0.00000 0.01483 0.01486 -3.11627 D49 0.01419 0.00001 0.00000 0.01761 0.01763 0.03182 D50 0.00079 0.00001 0.00000 0.00268 0.00267 0.00346 D51 -3.13707 0.00001 0.00000 0.00545 0.00544 -3.13163 D52 0.00633 0.00001 0.00000 -0.00025 -0.00025 0.00608 D53 3.13789 0.00001 0.00000 0.00036 0.00036 3.13825 D54 -3.13095 0.00000 0.00000 -0.00562 -0.00562 -3.13657 D55 0.00061 0.00000 0.00000 -0.00501 -0.00501 -0.00440 D56 -0.00137 0.00001 0.00000 0.00056 0.00056 -0.00081 D57 3.13502 -0.00000 0.00000 -0.00022 -0.00022 3.13479 D58 -3.13289 0.00000 0.00000 -0.00006 -0.00006 -3.13295 D59 0.00349 -0.00000 0.00000 -0.00084 -0.00084 0.00265 D60 -0.00380 -0.00002 0.00000 0.00075 0.00075 -0.00305 D61 3.13924 -0.00001 0.00000 -0.00124 -0.00124 3.13799 D62 -3.14019 -0.00001 0.00000 0.00153 0.00153 -3.13865 D63 0.00285 -0.00000 0.00000 -0.00046 -0.00046 0.00239 D64 0.00410 0.00001 0.00000 -0.00240 -0.00239 0.00171 D65 -3.14117 0.00001 0.00000 -0.00513 -0.00512 3.13690 D66 -3.13893 0.00000 0.00000 -0.00041 -0.00041 -3.13934 D67 -0.00101 0.00000 0.00000 -0.00314 -0.00314 -0.00414 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.572273 0.001800 NO RMS Displacement 0.104410 0.001200 NO Predicted change in Energy=-2.804331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043389 0.236976 -0.005878 2 6 0 0.010781 -0.163976 1.491335 3 6 0 1.326876 -0.120570 2.193911 4 6 0 2.519874 0.226001 1.547629 5 6 0 3.719815 0.237695 2.248723 6 6 0 3.742455 -0.095628 3.599665 7 6 0 2.560004 -0.441400 4.252756 8 6 0 1.361840 -0.452269 3.555363 9 1 0 0.437230 -0.717897 4.050491 10 1 0 2.576955 -0.701322 5.304105 11 1 0 4.679190 -0.085449 4.143960 12 1 0 4.637204 0.509129 1.741153 13 1 0 2.518118 0.499775 0.502062 14 8 0 -1.009873 -0.479210 2.076348 15 6 0 -1.331236 -0.198091 -0.674971 16 6 0 -1.420396 -1.496769 -1.179596 17 6 0 -2.593783 -1.950462 -1.771380 18 6 0 -3.695479 -1.104214 -1.872680 19 6 0 -3.612463 0.192929 -1.377944 20 6 0 -2.436837 0.642359 -0.781643 21 1 0 -2.394016 1.658127 -0.407446 22 1 0 -4.463269 0.859532 -1.455286 23 1 0 -4.609284 -1.452431 -2.338874 24 1 0 -2.645672 -2.960203 -2.160926 25 1 0 -0.564626 -2.159673 -1.108217 26 8 0 0.237309 1.633101 -0.115619 27 1 0 -0.353437 2.130945 0.462983 28 1 0 0.782555 -0.256705 -0.520140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550918 0.000000 3 C 2.616207 1.492515 0.000000 4 C 2.997303 2.539842 1.400370 0.000000 5 C 4.386904 3.806823 2.420230 1.389794 0.000000 6 C 5.238624 4.286620 2.794957 2.410187 1.391640 7 C 5.037243 3.768414 2.421235 2.786529 2.412981 8 C 3.890009 2.483683 1.401713 2.414972 2.782698 9 H 4.194867 2.652916 2.143632 3.390084 3.864568 10 H 5.995209 4.627224 3.401952 3.869663 3.394590 11 H 6.295067 5.369974 3.878393 3.391250 2.148662 12 H 5.003413 4.681802 3.399968 2.144924 1.083009 13 H 2.624573 2.775961 2.160147 1.080817 2.136255 14 O 2.404720 1.217927 2.367031 3.638129 4.786816 15 C 1.515097 2.548540 3.911784 4.466638 5.852436 16 C 2.505920 3.310360 4.563111 5.092291 6.417438 17 C 3.795575 4.540991 5.868867 6.473198 7.798126 18 C 4.315264 5.092840 6.536725 7.217936 8.589137 19 C 3.823977 4.635520 6.103565 6.794530 8.180283 20 C 2.548478 3.436196 4.858140 5.492527 6.873953 21 H 2.776035 3.564896 4.876049 5.479016 6.815555 22 H 4.692941 5.454106 6.913973 7.627788 9.003845 23 H 5.398552 6.138047 7.586698 8.291378 9.657974 24 H 4.651673 5.311745 6.542878 7.112534 8.378005 25 H 2.689009 3.327397 4.317380 4.717955 5.947508 26 O 1.428285 2.421384 3.097813 3.155381 4.434537 27 H 1.975621 2.541029 3.299831 3.614027 4.833699 28 H 1.091041 2.156447 2.771442 2.743529 4.066759 6 7 8 9 10 6 C 0.000000 7 C 1.394372 0.000000 8 C 2.407589 1.386388 0.000000 9 H 3.393372 2.150240 1.081948 0.000000 10 H 2.151829 1.083135 2.143975 2.479969 0.000000 11 H 1.083436 2.151624 3.389073 4.289866 2.478835 12 H 2.149506 3.395057 3.865703 4.947567 4.290040 13 H 3.383585 3.867204 3.400884 4.290007 4.950324 14 O 5.005222 4.181172 2.795216 2.459333 4.830433 15 C 6.635160 6.283585 5.021254 5.072244 7.160764 16 C 7.173532 6.816732 5.590318 5.604572 7.658324 17 C 8.510960 8.070254 6.801891 6.678355 8.852082 18 C 9.289062 8.780168 7.447493 7.232737 9.540021 19 C 8.885645 8.378932 7.035445 6.833559 9.151960 20 C 7.610791 7.175523 5.868371 5.784468 7.998745 21 H 7.535839 7.118132 5.853553 5.790911 7.930912 22 H 9.684976 9.143332 7.794826 7.537689 9.883845 23 H 10.337248 9.791346 8.449655 8.175012 10.517667 24 H 9.066331 8.635898 7.417940 7.287929 9.386429 25 H 6.706369 6.438618 5.326864 5.449284 7.287948 26 O 5.392391 5.364807 4.369147 4.787862 6.347982 27 H 5.618962 5.428396 4.379268 4.648792 6.328144 28 H 5.075406 5.096466 4.121109 4.606800 6.110596 11 12 13 14 15 11 H 0.000000 12 H 2.475635 0.000000 13 H 4.275060 2.454783 0.000000 14 O 6.065929 5.742704 3.985411 0.000000 15 C 7.704544 6.477661 4.085334 2.784251 0.000000 16 C 8.218091 7.017758 4.725046 3.435859 1.396124 17 C 9.558538 8.406822 6.107678 4.413430 2.422177 18 C 10.362091 9.224765 6.842585 4.816423 2.800931 19 C 9.965964 8.825291 6.419704 4.376915 2.418897 20 C 8.684993 7.511612 5.120528 3.385595 1.392871 21 H 8.589854 7.441420 5.128161 3.557147 2.155600 22 H 10.762393 9.651871 7.259504 5.117677 3.396629 23 H 11.409274 10.295236 7.917189 5.779023 3.884269 24 H 10.083124 8.961181 6.762224 5.175486 3.400745 25 H 7.706191 6.503880 4.378239 3.628175 2.150163 26 O 6.389658 4.906118 2.620696 3.289686 2.475171 27 H 6.617351 5.400973 3.302737 3.137955 2.770458 28 H 6.080043 4.534123 2.151590 3.162918 2.120265 16 17 18 19 20 16 C 0.000000 17 C 1.390281 0.000000 18 C 2.410491 1.392886 0.000000 19 C 2.774812 2.405540 1.390768 0.000000 20 C 2.401539 2.779736 2.413516 1.392717 0.000000 21 H 3.390799 3.862918 3.386923 2.138524 1.083347 22 H 3.858398 3.389832 2.149423 1.083611 2.146482 23 H 3.393361 2.152285 1.083343 2.150406 3.395974 24 H 2.146147 1.083520 2.151714 3.389688 3.863222 25 H 1.084840 2.145001 3.391259 3.859637 3.385736 26 O 3.698124 4.857833 5.103624 4.299803 2.928518 27 H 4.122715 5.164243 5.204884 4.214993 2.847022 28 H 2.612592 3.979205 4.753991 4.500465 3.352788 21 22 23 24 25 21 H 0.000000 22 H 2.453066 0.000000 23 H 4.279416 2.479359 0.000000 24 H 4.946412 4.288585 2.482099 0.000000 25 H 4.291077 4.943225 4.286486 2.465724 0.000000 26 O 2.647576 4.948591 6.160587 5.795973 4.001686 27 H 2.268295 4.710304 6.229223 6.169200 4.574131 28 H 3.710779 5.444185 5.814592 4.664099 2.404583 26 27 28 26 O 0.000000 27 H 0.965199 0.000000 28 H 2.008059 2.820972 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 0.481364 -0.780002 -0.093498 2 6 0 -0.467612 0.375403 0.318608 3 6 0 -1.932020 0.215174 0.078951 4 6 0 -2.479401 -0.915461 -0.539979 5 6 0 -3.850336 -1.006064 -0.749394 6 6 0 -4.688422 0.028439 -0.344330 7 6 0 -4.153550 1.158202 0.273587 8 6 0 -2.786374 1.249745 0.484589 9 1 0 -2.358758 2.120525 0.963650 10 1 0 -4.805219 1.963920 0.588751 11 1 0 -5.756837 -0.044826 -0.508513 12 1 0 -4.265003 -1.885243 -1.226892 13 1 0 -1.844203 -1.733420 -0.849221 14 8 0 -0.017973 1.374778 0.850041 15 6 0 1.932866 -0.348039 -0.138992 16 6 0 2.417465 0.256758 -1.300261 17 6 0 3.733173 0.699684 -1.375159 18 6 0 4.586595 0.535783 -0.286611 19 6 0 4.113073 -0.071381 0.871562 20 6 0 2.793125 -0.509649 0.944486 21 1 0 2.447813 -0.983735 1.855333 22 1 0 4.770587 -0.206209 1.722273 23 1 0 5.614181 0.874056 -0.343786 24 1 0 4.094671 1.164242 -2.284841 25 1 0 1.759551 0.383376 -2.153488 26 8 0 0.225450 -1.904344 0.749332 27 1 0 0.283326 -1.637721 1.675168 28 1 0 0.200398 -1.109997 -1.094763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5917510 0.2541508 0.2459627 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 989.6359192224 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= 1.12D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.50D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.990998 -0.133869 -0.000340 0.001200 Ang= -15.39 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= 14572848. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2196. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1900 1828. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2196. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2181 108. Error on total polarization charges = 0.01834 SCF Done: E(RB3LYP) = -691.367897672 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 -0.000573859 -0.000832182 -0.000275070 2 6 -0.000366466 -0.000376993 0.000016626 3 6 -0.000199674 0.000090287 0.000203987 4 6 -0.000128689 -0.000060546 -0.000009561 5 6 0.000036580 -0.000037154 -0.000012888 6 6 0.000034134 -0.000034376 0.000122270 7 6 0.000084711 0.000043901 0.000053506 8 6 0.000090968 0.000065460 -0.000285834 9 1 -0.000000257 -0.000108123 0.000127415 10 1 -0.000047311 0.000013641 0.000027315 11 1 -0.000012939 -0.000049107 0.000016939 12 1 -0.000039291 -0.000013625 -0.000072390 13 1 0.000152860 0.000079785 -0.000039704 14 8 0.000619661 0.000195747 0.000483966 15 6 0.000605537 -0.000268468 0.000539964 16 6 -0.000032957 0.000216356 0.000006607 17 6 -0.000307465 0.000097319 -0.000329024 18 6 0.000143884 -0.000553172 -0.000154753 19 6 0.000240758 0.000396883 0.000074356 20 6 -0.000537286 0.000469979 -0.000136146 21 1 0.000331971 -0.000005465 0.000045249 22 1 0.000021635 -0.000017376 -0.000007205 23 1 -0.000058609 -0.000055597 0.000007938 24 1 -0.000005871 -0.000038593 0.000031829 25 1 0.000042296 -0.000114539 -0.000183406 26 8 0.000205722 0.000594895 -0.000335932 27 1 -0.000445176 0.000249251 -0.000022419 28 1 0.000145134 0.000051812 0.000106365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832182 RMS 0.000253671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001120646 RMS 0.000247888 Search for a local minimum. Step number 30 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 11 12 14 15 17 18 19 20 22 23 24 25 26 27 28 29 30 DE= 7.63D-05 DEPred=-2.80D-05 R=-2.72D+00 Trust test=-2.72D+00 RLast= 5.09D-01 DXMaxT set to 6.29D-02 ITU= -1 -1 1 1 1 -1 0 1 1 -1 1 0 -1 -1 -1 1 -1 -1 1 -1 ITU= -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00020 0.00074 0.00288 0.00675 0.01450 Eigenvalues --- 0.01691 0.01930 0.01992 0.02071 0.02104 Eigenvalues --- 0.02113 0.02123 0.02134 0.02141 0.02145 Eigenvalues --- 0.02148 0.02151 0.02154 0.02165 0.02192 Eigenvalues --- 0.02224 0.02305 0.03529 0.04908 0.06436 Eigenvalues --- 0.07699 0.11781 0.13464 0.15341 0.15883 Eigenvalues --- 0.15950 0.15998 0.16001 0.16010 0.16040 Eigenvalues --- 0.16059 0.16185 0.18388 0.20394 0.21785 Eigenvalues --- 0.21989 0.22039 0.22093 0.23373 0.23778 Eigenvalues --- 0.24942 0.26094 0.27005 0.28979 0.30729 Eigenvalues --- 0.32103 0.33454 0.33966 0.34820 0.35103 Eigenvalues --- 0.35180 0.35190 0.35198 0.35201 0.35238 Eigenvalues --- 0.35344 0.35653 0.36074 0.37324 0.38378 Eigenvalues --- 0.41504 0.42196 0.42425 0.42670 0.45072 Eigenvalues --- 0.45683 0.46184 0.46285 0.46662 0.46841 Eigenvalues --- 0.48740 0.53907 0.93696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.45403003D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 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 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34674 0.00000 0.65326 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07071308 RMS(Int)= 0.00151253 Iteration 2 RMS(Cart)= 0.00358525 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93081 0.00066 -0.00009 0.00000 -0.00009 2.93072 R2 2.86312 -0.00036 -0.00315 0.00000 -0.00315 2.85997 R3 2.69907 0.00081 0.00588 0.00000 0.00588 2.70495 R4 2.06177 0.00004 -0.00163 0.00000 -0.00163 2.06014 R5 2.82044 0.00004 0.00014 0.00000 0.00014 2.82058 R6 2.30155 -0.00034 -0.00016 0.00000 -0.00016 2.30139 R7 2.64632 0.00008 0.00006 0.00000 0.00006 2.64637 R8 2.64885 -0.00003 -0.00020 0.00000 -0.00020 2.64866 R9 2.62633 0.00006 0.00019 0.00000 0.00019 2.62652 R10 2.04245 0.00006 0.00031 0.00000 0.00031 2.04276 R11 2.62982 0.00010 0.00013 0.00000 0.00013 2.62994 R12 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 R13 2.63498 -0.00007 -0.00013 0.00000 -0.00013 2.63486 R14 2.04740 -0.00000 -0.00003 0.00000 -0.00003 2.04736 R15 2.61989 0.00006 0.00018 0.00000 0.00018 2.62007 R16 2.04683 0.00002 0.00002 0.00000 0.00002 2.04685 R17 2.04459 0.00008 0.00021 0.00000 0.00021 2.04479 R18 2.63829 0.00016 -0.00087 0.00000 -0.00087 2.63742 R19 2.63214 0.00026 0.00298 0.00000 0.00298 2.63513 R20 2.62725 0.00026 0.00192 0.00000 0.00192 2.62917 R21 2.05005 0.00009 -0.00005 0.00000 -0.00005 2.05000 R22 2.63217 -0.00023 -0.00190 0.00000 -0.00190 2.63027 R23 2.04756 0.00003 -0.00002 0.00000 -0.00002 2.04753 R24 2.62817 0.00050 0.00222 0.00000 0.00222 2.63039 R25 2.04722 0.00006 0.00010 0.00000 0.00010 2.04733 R26 2.63185 -0.00007 -0.00207 0.00000 -0.00207 2.62978 R27 2.04773 -0.00003 -0.00011 0.00000 -0.00011 2.04761 R28 2.04723 0.00002 0.00033 0.00000 0.00033 2.04756 R29 1.82396 0.00039 0.00052 0.00000 0.00052 1.82448 A1 1.96251 0.00112 0.00721 0.00000 0.00722 1.96974 A2 1.89654 0.00008 -0.00713 0.00000 -0.00713 1.88941 A3 1.88768 -0.00048 0.00291 0.00000 0.00293 1.89061 A4 1.99743 -0.00103 -0.00296 0.00000 -0.00296 1.99447 A5 1.88114 0.00002 0.00142 0.00000 0.00144 1.88258 A6 1.83103 0.00022 -0.00163 0.00000 -0.00163 1.82940 A7 2.06885 -0.00029 -0.00035 0.00000 -0.00035 2.06849 A8 2.09595 0.00096 0.00170 0.00000 0.00170 2.09765 A9 2.11810 -0.00066 -0.00139 0.00000 -0.00139 2.11671 A10 2.14262 0.00007 0.00041 0.00000 0.00041 2.14303 A11 2.06272 0.00004 -0.00007 0.00000 -0.00007 2.06265 A12 2.07781 -0.00012 -0.00032 0.00000 -0.00032 2.07749 A13 2.09996 0.00001 0.00001 0.00000 0.00001 2.09997 A14 2.10338 0.00016 0.00111 0.00000 0.00111 2.10449 A15 2.07977 -0.00017 -0.00117 0.00000 -0.00117 2.07860 A16 2.09640 0.00006 0.00026 0.00000 0.00026 2.09667 A17 2.09099 -0.00011 -0.00065 0.00000 -0.00065 2.09033 A18 2.09579 0.00005 0.00039 0.00000 0.00039 2.09618 A19 2.09472 -0.00008 -0.00035 0.00000 -0.00035 2.09436 A20 2.09382 0.00007 0.00031 0.00000 0.00031 2.09413 A21 2.09465 0.00001 0.00004 0.00000 0.00004 2.09469 A22 2.09350 0.00001 0.00005 0.00000 0.00005 2.09355 A23 2.09540 0.00004 0.00032 0.00000 0.00032 2.09572 A24 2.09429 -0.00005 -0.00037 0.00000 -0.00037 2.09392 A25 2.10398 0.00012 0.00034 0.00000 0.00034 2.10432 A26 2.07289 0.00007 0.00050 0.00000 0.00050 2.07339 A27 2.10631 -0.00019 -0.00084 0.00000 -0.00084 2.10546 A28 2.07261 0.00075 0.00350 0.00000 0.00350 2.07611 A29 2.13561 -0.00071 -0.00253 0.00000 -0.00252 2.13308 A30 2.07477 -0.00003 -0.00086 0.00000 -0.00085 2.07391 A31 2.10750 0.00003 0.00053 0.00000 0.00053 2.10803 A32 2.08777 0.00013 0.00016 0.00000 0.00016 2.08793 A33 2.08791 -0.00016 -0.00070 0.00000 -0.00069 2.08722 A34 2.09468 0.00001 -0.00024 0.00000 -0.00024 2.09444 A35 2.09158 -0.00002 -0.00034 0.00000 -0.00034 2.09124 A36 2.09689 0.00001 0.00057 0.00000 0.00057 2.09746 A37 2.08698 -0.00002 0.00028 0.00000 0.00028 2.08727 A38 2.09807 -0.00002 0.00026 0.00000 0.00026 2.09833 A39 2.09812 0.00004 -0.00054 0.00000 -0.00054 2.09758 A40 2.09864 0.00005 -0.00004 0.00000 -0.00004 2.09860 A41 2.09613 -0.00003 -0.00043 0.00000 -0.00043 2.09570 A42 2.08842 -0.00002 0.00047 0.00000 0.00047 2.08888 A43 2.10378 -0.00004 0.00031 0.00000 0.00031 2.10409 A44 2.10357 -0.00031 0.00002 0.00000 0.00002 2.10360 A45 2.07582 0.00035 -0.00033 0.00000 -0.00033 2.07549 A46 1.91541 0.00005 -0.00221 0.00000 -0.00221 1.91321 D1 2.87548 0.00019 -0.05849 0.00000 -0.05850 2.81698 D2 -0.29168 0.00015 -0.06069 0.00000 -0.06069 -0.35237 D3 -1.17820 -0.00025 -0.06262 0.00000 -0.06262 -1.24083 D4 1.93783 -0.00030 -0.06482 0.00000 -0.06482 1.87301 D5 0.80039 -0.00019 -0.06663 0.00000 -0.06663 0.73376 D6 -2.36676 -0.00024 -0.06883 0.00000 -0.06882 -2.43559 D7 -1.48063 -0.00012 -0.11766 0.00000 -0.11765 -1.59829 D8 1.63912 0.00013 -0.10933 0.00000 -0.10932 1.52980 D9 2.62757 -0.00034 -0.11150 0.00000 -0.11150 2.51607 D10 -0.53586 -0.00008 -0.10317 0.00000 -0.10318 -0.63903 D11 0.59828 -0.00003 -0.10871 0.00000 -0.10871 0.48957 D12 -2.56515 0.00023 -0.10038 0.00000 -0.10038 -2.66553 D13 -0.93140 -0.00058 -0.05303 0.00000 -0.05303 -0.98443 D14 1.27813 0.00020 -0.05144 0.00000 -0.05144 1.22669 D15 -2.94702 -0.00019 -0.05235 0.00000 -0.05235 -2.99937 D16 -0.03610 -0.00004 0.06269 0.00000 0.06269 0.02659 D17 3.11432 0.00004 0.06035 0.00000 0.06035 -3.10852 D18 3.13139 -0.00002 0.06486 0.00000 0.06486 -3.08693 D19 -0.00138 0.00006 0.06252 0.00000 0.06252 0.06114 D20 -3.13087 0.00009 -0.00361 0.00000 -0.00361 -3.13448 D21 0.02448 0.00007 0.00002 0.00000 0.00002 0.02450 D22 0.00183 0.00002 -0.00125 0.00000 -0.00125 0.00058 D23 -3.12602 -0.00000 0.00239 0.00000 0.00239 -3.12363 D24 3.13009 -0.00005 0.00126 0.00000 0.00126 3.13135 D25 -0.01006 -0.00003 0.00341 0.00000 0.00341 -0.00665 D26 -0.00301 0.00002 -0.00100 0.00000 -0.00100 -0.00401 D27 3.14003 0.00005 0.00115 0.00000 0.00115 3.14118 D28 -0.00000 -0.00003 0.00278 0.00000 0.00278 0.00278 D29 -3.13926 -0.00003 0.00204 0.00000 0.00204 -3.13721 D30 3.12802 -0.00000 -0.00079 0.00000 -0.00079 3.12724 D31 -0.01123 -0.00001 -0.00152 0.00000 -0.00152 -0.01275 D32 -0.00068 0.00000 -0.00206 0.00000 -0.00206 -0.00274 D33 -3.14129 -0.00001 -0.00268 0.00000 -0.00268 3.13922 D34 3.13857 0.00001 -0.00133 0.00000 -0.00133 3.13724 D35 -0.00204 -0.00001 -0.00194 0.00000 -0.00194 -0.00399 D36 -0.00050 0.00003 -0.00018 0.00000 -0.00018 -0.00067 D37 3.14117 -0.00000 -0.00072 0.00000 -0.00072 3.14044 D38 3.14011 0.00004 0.00044 0.00000 0.00044 3.14055 D39 -0.00141 0.00001 -0.00011 0.00000 -0.00011 -0.00151 D40 0.00236 -0.00004 0.00171 0.00000 0.00171 0.00407 D41 -3.14070 -0.00007 -0.00048 0.00000 -0.00048 -3.14118 D42 -3.13930 -0.00001 0.00226 0.00000 0.00226 -3.13705 D43 0.00082 -0.00004 0.00007 0.00000 0.00007 0.00089 D44 3.11317 0.00020 0.00891 0.00000 0.00891 3.12208 D45 -0.02736 0.00010 0.00525 0.00000 0.00524 -0.02212 D46 -0.00736 -0.00004 0.00089 0.00000 0.00089 -0.00647 D47 3.13529 -0.00014 -0.00278 0.00000 -0.00278 3.13251 D48 -3.11627 -0.00022 -0.01017 0.00000 -0.01018 -3.12645 D49 0.03182 -0.00015 -0.01209 0.00000 -0.01209 0.01973 D50 0.00346 0.00005 -0.00181 0.00000 -0.00180 0.00165 D51 -3.13163 0.00012 -0.00373 0.00000 -0.00372 -3.13536 D52 0.00608 -0.00001 0.00018 0.00000 0.00018 0.00626 D53 3.13825 0.00001 -0.00020 0.00000 -0.00020 3.13805 D54 -3.13657 0.00009 0.00385 0.00000 0.00385 -3.13272 D55 -0.00440 0.00011 0.00347 0.00000 0.00347 -0.00093 D56 -0.00081 0.00005 -0.00034 0.00000 -0.00034 -0.00115 D57 3.13479 0.00003 0.00017 0.00000 0.00017 3.13496 D58 -3.13295 0.00004 0.00004 0.00000 0.00004 -3.13291 D59 0.00265 0.00001 0.00056 0.00000 0.00056 0.00321 D60 -0.00305 -0.00005 -0.00057 0.00000 -0.00057 -0.00362 D61 3.13799 -0.00005 0.00081 0.00000 0.00081 3.13881 D62 -3.13865 -0.00002 -0.00109 0.00000 -0.00109 -3.13974 D63 0.00239 -0.00003 0.00030 0.00000 0.00030 0.00269 D64 0.00171 -0.00000 0.00166 0.00000 0.00166 0.00337 D65 3.13690 -0.00008 0.00355 0.00000 0.00355 3.14045 D66 -3.13934 0.00000 0.00028 0.00000 0.00028 -3.13906 D67 -0.00414 -0.00007 0.00217 0.00000 0.00217 -0.00197 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.382468 0.001800 NO RMS Displacement 0.070978 0.001200 NO Predicted change in Energy=-7.849101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043689 0.244584 -0.003382 2 6 0 -0.005044 -0.071238 1.514500 3 6 0 1.317122 -0.080098 2.207045 4 6 0 2.518749 0.214829 1.551125 5 6 0 3.722824 0.183123 2.244670 6 6 0 3.741724 -0.145758 3.596826 7 6 0 2.550837 -0.441068 4.259146 8 6 0 1.348330 -0.405984 3.569884 9 1 0 0.417601 -0.632826 4.073011 10 1 0 2.564202 -0.698231 5.311238 11 1 0 4.681874 -0.171913 4.134625 12 1 0 4.646374 0.416733 1.729511 13 1 0 2.521932 0.485467 0.504577 14 8 0 -1.039325 -0.276817 2.123713 15 6 0 -1.328039 -0.206026 -0.665098 16 6 0 -1.386275 -1.481481 -1.228743 17 6 0 -2.554876 -1.943263 -1.826100 18 6 0 -3.681734 -1.127603 -1.873219 19 6 0 -3.630503 0.148144 -1.318827 20 6 0 -2.461587 0.604438 -0.717132 21 1 0 -2.445195 1.601517 -0.293363 22 1 0 -4.502323 0.790650 -1.353438 23 1 0 -4.591712 -1.481232 -2.342939 24 1 0 -2.581748 -2.934934 -2.261820 25 1 0 -0.509452 -2.119717 -1.203095 26 8 0 0.253418 1.633615 -0.180058 27 1 0 -0.369171 2.165848 0.331066 28 1 0 0.782130 -0.280462 -0.483840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550871 0.000000 3 C 2.615954 1.492588 0.000000 4 C 2.997243 2.540218 1.400401 0.000000 5 C 4.386814 3.807210 2.420353 1.389894 0.000000 6 C 5.238627 4.287179 2.795442 2.410515 1.391706 7 C 5.036946 3.768605 2.421460 2.786504 2.412734 8 C 3.889626 2.483602 1.401608 2.414679 2.782348 9 H 4.195189 2.653298 2.143938 3.390169 3.864337 10 H 5.994596 4.627026 3.401957 3.869651 3.394560 11 H 6.295039 5.370511 3.878859 3.391629 2.148897 12 H 5.002923 4.681883 3.399824 2.144615 1.083008 13 H 2.626491 2.777673 2.160979 1.080980 2.135761 14 O 2.405761 1.217843 2.366111 3.637233 4.785837 15 C 1.513431 2.553259 3.906654 4.459433 5.842038 16 C 2.506661 3.379640 4.590956 5.084718 6.398313 17 C 3.796713 4.600622 5.893217 6.465653 7.778316 18 C 4.314459 5.109853 6.537154 7.209317 8.573359 19 C 3.821640 4.606498 6.079709 6.786337 8.171362 20 C 2.546599 3.386934 4.826805 5.486395 6.869987 21 H 2.773552 3.467105 4.820259 5.474101 6.818938 22 H 4.690443 5.403095 6.877585 7.619942 8.998251 23 H 5.397822 6.156740 7.588138 8.282452 9.640941 24 H 4.653131 5.394512 6.581948 7.104550 8.353345 25 H 2.691870 3.440351 4.373268 4.712307 5.924721 26 O 1.431396 2.417613 3.125147 3.184599 4.474372 27 H 1.977132 2.556885 3.377449 3.692574 4.933305 28 H 1.090179 2.157957 2.750859 2.720706 4.038237 6 7 8 9 10 6 C 0.000000 7 C 1.394305 0.000000 8 C 2.407650 1.386483 0.000000 9 H 3.393196 2.149910 1.082058 0.000000 10 H 2.151975 1.083148 2.143844 2.478988 0.000000 11 H 1.083418 2.151573 3.389135 4.289552 2.479106 12 H 2.149802 3.395018 3.865350 4.947331 4.290379 13 H 3.383540 3.867310 3.401196 4.290979 4.950447 14 O 5.004564 4.180468 2.794457 2.459499 4.829421 15 C 6.623453 6.272887 5.013782 5.067455 7.149014 16 C 7.167053 6.833757 5.626863 5.664167 7.680567 17 C 8.502135 8.084250 6.834829 6.734417 8.871113 18 C 9.273248 8.770528 7.446452 7.239268 9.529559 19 C 8.865650 8.346851 6.999667 6.787413 9.113095 20 C 7.593029 7.140085 5.823653 5.724161 7.955926 21 H 7.514287 7.061007 5.774562 5.679182 7.860945 22 H 9.661588 9.097543 7.739585 7.461788 9.827027 23 H 10.320390 9.781895 8.449955 8.183973 10.507455 24 H 9.060328 8.665207 7.473278 7.377390 9.425225 25 H 6.708819 6.482230 5.400886 5.559457 7.341969 26 O 5.440523 5.411929 4.406911 4.822064 6.397778 27 H 5.736564 5.545473 4.478178 4.738538 6.450562 28 H 5.042735 5.064586 4.094999 4.584968 6.077273 11 12 13 14 15 11 H 0.000000 12 H 2.476355 0.000000 13 H 4.274897 2.453252 0.000000 14 O 6.065219 5.741391 3.985627 0.000000 15 C 7.691395 6.466498 4.082717 2.804610 0.000000 16 C 8.203848 6.981930 4.706099 3.579184 1.395663 17 C 9.541407 8.370779 6.091367 4.546973 2.423024 18 C 10.342024 9.204456 6.836766 4.866378 2.801560 19 C 9.946768 8.824466 6.425811 4.329652 2.419533 20 C 8.670138 7.519602 5.132464 3.296945 1.394449 21 H 8.575969 7.469009 5.153118 3.368511 2.157182 22 H 10.742199 9.661421 7.272242 5.022193 3.397536 23 H 11.387385 10.272748 7.910763 5.832757 3.884953 24 H 10.065237 8.911238 6.737926 5.355144 3.401213 25 H 7.696432 6.451070 4.346541 3.839883 2.149823 26 O 6.441090 4.942198 2.633082 3.260107 2.473974 27 H 6.741309 5.492790 3.348471 3.103112 2.745461 28 H 6.045659 4.507481 2.142551 3.180731 2.119248 16 17 18 19 20 16 C 0.000000 17 C 1.391296 0.000000 18 C 2.410334 1.391881 0.000000 19 C 2.774951 2.405885 1.391943 0.000000 20 C 2.401895 2.780160 2.413557 1.391620 0.000000 21 H 3.391331 3.863519 3.387192 2.137481 1.083521 22 H 3.858482 3.389726 2.150171 1.083551 2.145731 23 H 3.393561 2.151580 1.083398 2.151184 3.395688 24 H 2.146842 1.083507 2.151146 3.390353 3.863632 25 H 1.084814 2.145467 3.390683 3.859734 3.386445 26 O 3.673167 4.836323 5.096718 4.311411 2.952780 27 H 4.095182 5.129860 5.165149 4.174873 2.813348 28 H 2.588303 3.962597 4.751221 4.511346 3.370338 21 22 23 24 25 21 H 0.000000 22 H 2.452150 0.000000 23 H 4.279210 2.479628 0.000000 24 H 4.947006 4.288793 2.481891 0.000000 25 H 4.292121 4.943264 4.286228 2.465743 0.000000 26 O 2.701182 4.970361 6.152692 5.765722 3.964351 27 H 2.240147 4.670296 6.187192 6.134863 4.554053 28 H 3.740823 5.461587 5.811736 4.639301 2.359740 26 27 28 26 O 0.000000 27 H 0.965473 0.000000 28 H 2.008858 2.823827 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 0.482419 -0.781679 0.045066 2 6 0 -0.475940 0.404589 0.327058 3 6 0 -1.934196 0.219649 0.068011 4 6 0 -2.476062 -0.988184 -0.388764 5 6 0 -3.841706 -1.101093 -0.621303 6 6 0 -4.679746 -0.011394 -0.404298 7 6 0 -4.150188 1.195630 0.050399 8 6 0 -2.788707 1.308895 0.286780 9 1 0 -2.366035 2.240218 0.640099 10 1 0 -4.801118 2.044852 0.218694 11 1 0 -5.743604 -0.101362 -0.588431 12 1 0 -4.251785 -2.040628 -0.970610 13 1 0 -1.842468 -1.849047 -0.549981 14 8 0 -0.041271 1.449205 0.777591 15 6 0 1.927368 -0.351455 -0.087234 16 6 0 2.424354 -0.032863 -1.351899 17 6 0 3.740097 0.389224 -1.514277 18 6 0 4.579895 0.490770 -0.408944 19 6 0 4.094121 0.169207 0.855226 20 6 0 2.775832 -0.247165 1.014457 21 1 0 2.420466 -0.493136 2.008051 22 1 0 4.741811 0.242972 1.720754 23 1 0 5.606858 0.813171 -0.532049 24 1 0 4.110668 0.629416 -2.503707 25 1 0 1.778085 -0.117530 -2.219072 26 8 0 0.256318 -1.786763 1.038836 27 1 0 0.376880 -1.406317 1.917962 28 1 0 0.184618 -1.246928 -0.894800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5635969 0.2535507 0.2470896 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 989.0112555678 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= 1.12D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.53D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996514 0.083422 0.000309 -0.000801 Ang= 9.57 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= 15039363. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1722 169. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 2238 830. Error on total polarization charges = 0.01842 SCF Done: E(RB3LYP) = -691.367958448 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 -0.000166437 -0.000255574 -0.000080904 2 6 -0.000022644 -0.000158612 0.000021446 3 6 -0.000066841 0.000032806 0.000052199 4 6 -0.000044029 -0.000025249 0.000005298 5 6 0.000021244 -0.000000363 -0.000009948 6 6 0.000002417 -0.000025654 0.000036571 7 6 0.000021627 0.000018586 0.000017833 8 6 0.000047858 0.000010055 -0.000088019 9 1 -0.000020452 -0.000026238 0.000027456 10 1 -0.000010562 0.000006025 0.000013436 11 1 -0.000002195 -0.000016499 0.000008630 12 1 -0.000007998 -0.000006134 -0.000025688 13 1 0.000073127 0.000018773 0.000003064 14 8 0.000152156 0.000052675 0.000073626 15 6 0.000221466 -0.000095720 0.000081304 16 6 -0.000015149 0.000064995 0.000040629 17 6 -0.000113669 0.000016881 -0.000075843 18 6 0.000051616 -0.000163289 -0.000045048 19 6 0.000049204 0.000145382 0.000053819 20 6 -0.000159956 0.000083970 0.000005022 21 1 0.000007919 0.000048194 0.000034219 22 1 0.000010493 -0.000002850 0.000000549 23 1 -0.000018322 -0.000015776 0.000000282 24 1 -0.000009608 -0.000010768 0.000003991 25 1 0.000028243 -0.000034296 -0.000078283 26 8 0.000067270 0.000161616 -0.000070751 27 1 -0.000074359 0.000094495 -0.000043775 28 1 -0.000022419 0.000082571 0.000038886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255574 RMS 0.000072748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280613 RMS 0.000064904 Search for a local minimum. Step number 31 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -6.08D-05 DEPred=-7.85D-05 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 1.0586D-01 1.0384D+00 Trust test= 7.74D-01 RLast= 3.46D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 -1 1 1 1 -1 0 1 1 -1 1 0 -1 -1 -1 1 -1 -1 1 ITU= -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00046 0.00104 0.00270 0.00645 0.01533 Eigenvalues --- 0.01695 0.01941 0.02065 0.02072 0.02095 Eigenvalues --- 0.02121 0.02126 0.02138 0.02141 0.02142 Eigenvalues --- 0.02150 0.02154 0.02163 0.02166 0.02210 Eigenvalues --- 0.02253 0.02334 0.03640 0.04847 0.06728 Eigenvalues --- 0.08105 0.12433 0.13838 0.15510 0.15823 Eigenvalues --- 0.15993 0.15999 0.16003 0.16017 0.16065 Eigenvalues --- 0.16079 0.16977 0.17829 0.21413 0.21790 Eigenvalues --- 0.22013 0.22041 0.22121 0.23398 0.23797 Eigenvalues --- 0.25036 0.26276 0.27301 0.28000 0.30559 Eigenvalues --- 0.32061 0.33366 0.33809 0.34918 0.35106 Eigenvalues --- 0.35181 0.35191 0.35198 0.35200 0.35242 Eigenvalues --- 0.35357 0.35634 0.35970 0.37060 0.37954 Eigenvalues --- 0.41530 0.42060 0.42461 0.42611 0.45094 Eigenvalues --- 0.45700 0.46216 0.46297 0.46652 0.46878 Eigenvalues --- 0.48534 0.53902 0.93745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.92971045D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 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 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.27772 0.00000 0.00000 0.72228 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02734949 RMS(Int)= 0.00022101 Iteration 2 RMS(Cart)= 0.00053015 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93072 0.00018 -0.00003 0.00000 -0.00003 2.93069 R2 2.85997 -0.00007 -0.00121 0.00000 -0.00121 2.85876 R3 2.70495 0.00026 0.00225 0.00000 0.00225 2.70720 R4 2.06014 -0.00007 -0.00062 0.00000 -0.00062 2.05952 R5 2.82058 0.00002 0.00005 0.00000 0.00005 2.82064 R6 2.30139 -0.00010 -0.00006 0.00000 -0.00006 2.30133 R7 2.64637 0.00004 0.00002 0.00000 0.00002 2.64640 R8 2.64866 -0.00001 -0.00008 0.00000 -0.00008 2.64858 R9 2.62652 0.00004 0.00007 0.00000 0.00007 2.62659 R10 2.04276 0.00000 0.00012 0.00000 0.00012 2.04288 R11 2.62994 0.00005 0.00005 0.00000 0.00005 2.62999 R12 2.04659 0.00000 -0.00000 0.00000 -0.00000 2.04659 R13 2.63486 -0.00004 -0.00005 0.00000 -0.00005 2.63481 R14 2.04736 0.00000 -0.00001 0.00000 -0.00001 2.04735 R15 2.62007 -0.00000 0.00007 0.00000 0.00007 2.62014 R16 2.04685 0.00001 0.00001 0.00000 0.00001 2.04686 R17 2.04479 0.00004 0.00008 0.00000 0.00008 2.04487 R18 2.63742 0.00006 -0.00033 0.00000 -0.00033 2.63709 R19 2.63513 0.00016 0.00114 0.00000 0.00114 2.63627 R20 2.62917 0.00009 0.00074 0.00000 0.00074 2.62990 R21 2.05000 0.00004 -0.00002 0.00000 -0.00002 2.04998 R22 2.63027 -0.00007 -0.00073 0.00000 -0.00073 2.62954 R23 2.04753 0.00001 -0.00001 0.00000 -0.00001 2.04752 R24 2.63039 0.00015 0.00085 0.00000 0.00085 2.63124 R25 2.04733 0.00002 0.00004 0.00000 0.00004 2.04737 R26 2.62978 -0.00003 -0.00079 0.00000 -0.00079 2.62899 R27 2.04761 -0.00001 -0.00004 0.00000 -0.00004 2.04757 R28 2.04756 0.00005 0.00013 0.00000 0.00013 2.04768 R29 1.82448 0.00007 0.00020 0.00000 0.00020 1.82468 A1 1.96974 0.00006 0.00276 0.00000 0.00276 1.97250 A2 1.88941 0.00010 -0.00273 0.00000 -0.00273 1.88667 A3 1.89061 -0.00004 0.00111 0.00000 0.00111 1.89172 A4 1.99447 -0.00015 -0.00113 0.00000 -0.00113 1.99334 A5 1.88258 0.00005 0.00054 0.00000 0.00054 1.88312 A6 1.82940 -0.00002 -0.00062 0.00000 -0.00062 1.82878 A7 2.06849 0.00026 -0.00014 0.00000 -0.00014 2.06836 A8 2.09765 0.00002 0.00065 0.00000 0.00065 2.09830 A9 2.11671 -0.00028 -0.00053 0.00000 -0.00053 2.11617 A10 2.14303 0.00021 0.00016 0.00000 0.00016 2.14319 A11 2.06265 -0.00016 -0.00003 0.00000 -0.00003 2.06262 A12 2.07749 -0.00005 -0.00012 0.00000 -0.00012 2.07736 A13 2.09997 -0.00001 0.00000 0.00000 0.00000 2.09998 A14 2.10449 0.00008 0.00042 0.00000 0.00042 2.10491 A15 2.07860 -0.00007 -0.00045 0.00000 -0.00045 2.07815 A16 2.09667 0.00002 0.00010 0.00000 0.00010 2.09677 A17 2.09033 -0.00003 -0.00025 0.00000 -0.00025 2.09008 A18 2.09618 0.00001 0.00015 0.00000 0.00015 2.09633 A19 2.09436 -0.00002 -0.00014 0.00000 -0.00014 2.09423 A20 2.09413 0.00003 0.00012 0.00000 0.00012 2.09425 A21 2.09469 -0.00001 0.00002 0.00000 0.00002 2.09471 A22 2.09355 -0.00001 0.00002 0.00000 0.00002 2.09357 A23 2.09572 0.00002 0.00012 0.00000 0.00012 2.09584 A24 2.09392 -0.00001 -0.00014 0.00000 -0.00014 2.09377 A25 2.10432 0.00007 0.00013 0.00000 0.00013 2.10445 A26 2.07339 -0.00002 0.00019 0.00000 0.00019 2.07358 A27 2.10546 -0.00005 -0.00032 0.00000 -0.00032 2.10514 A28 2.07611 0.00016 0.00134 0.00000 0.00134 2.07745 A29 2.13308 -0.00013 -0.00097 0.00000 -0.00097 2.13211 A30 2.07391 -0.00003 -0.00033 0.00000 -0.00033 2.07358 A31 2.10803 0.00002 0.00021 0.00000 0.00021 2.10824 A32 2.08793 0.00004 0.00006 0.00000 0.00006 2.08799 A33 2.08722 -0.00006 -0.00027 0.00000 -0.00027 2.08695 A34 2.09444 0.00001 -0.00009 0.00000 -0.00009 2.09435 A35 2.09124 0.00000 -0.00013 0.00000 -0.00013 2.09111 A36 2.09746 -0.00001 0.00022 0.00000 0.00022 2.09768 A37 2.08727 0.00000 0.00011 0.00000 0.00011 2.08737 A38 2.09833 -0.00001 0.00010 0.00000 0.00010 2.09842 A39 2.09758 0.00001 -0.00021 0.00000 -0.00021 2.09737 A40 2.09860 0.00002 -0.00001 0.00000 -0.00001 2.09859 A41 2.09570 -0.00001 -0.00016 0.00000 -0.00016 2.09554 A42 2.08888 -0.00001 0.00018 0.00000 0.00018 2.08906 A43 2.10409 -0.00002 0.00012 0.00000 0.00012 2.10421 A44 2.10360 -0.00000 0.00001 0.00000 0.00001 2.10360 A45 2.07549 0.00002 -0.00013 0.00000 -0.00013 2.07536 A46 1.91321 0.00011 -0.00085 0.00000 -0.00085 1.91236 D1 2.81698 0.00005 -0.02242 0.00000 -0.02242 2.79456 D2 -0.35237 0.00001 -0.02326 0.00000 -0.02326 -0.37563 D3 -1.24083 -0.00003 -0.02401 0.00000 -0.02401 -1.26483 D4 1.87301 -0.00007 -0.02485 0.00000 -0.02485 1.84816 D5 0.73376 -0.00002 -0.02555 0.00000 -0.02555 0.70821 D6 -2.43559 -0.00006 -0.02639 0.00000 -0.02639 -2.46198 D7 -1.59829 -0.00004 -0.04511 0.00000 -0.04511 -1.64340 D8 1.52980 -0.00001 -0.04191 0.00000 -0.04191 1.48789 D9 2.51607 -0.00010 -0.04275 0.00000 -0.04275 2.47332 D10 -0.63903 -0.00007 -0.03955 0.00000 -0.03955 -0.67858 D11 0.48957 -0.00002 -0.04167 0.00000 -0.04167 0.44789 D12 -2.66553 0.00001 -0.03848 0.00000 -0.03848 -2.70401 D13 -0.98443 -0.00007 -0.02033 0.00000 -0.02033 -1.00476 D14 1.22669 -0.00002 -0.01972 0.00000 -0.01972 1.20698 D15 -2.99937 -0.00006 -0.02007 0.00000 -0.02007 -3.01944 D16 0.02659 -0.00005 0.02404 0.00000 0.02404 0.05063 D17 -3.10852 -0.00004 0.02314 0.00000 0.02314 -3.08539 D18 -3.08693 -0.00001 0.02487 0.00000 0.02487 -3.06207 D19 0.06114 -0.00000 0.02397 0.00000 0.02397 0.08511 D20 -3.13448 0.00001 -0.00139 0.00000 -0.00139 -3.13587 D21 0.02450 0.00001 0.00001 0.00000 0.00001 0.02451 D22 0.00058 0.00001 -0.00048 0.00000 -0.00048 0.00010 D23 -3.12363 0.00000 0.00092 0.00000 0.00092 -3.12271 D24 3.13135 0.00000 0.00048 0.00000 0.00048 3.13184 D25 -0.00665 -0.00000 0.00131 0.00000 0.00131 -0.00534 D26 -0.00401 0.00001 -0.00038 0.00000 -0.00038 -0.00439 D27 3.14118 0.00000 0.00044 0.00000 0.00044 -3.14156 D28 0.00278 -0.00001 0.00107 0.00000 0.00107 0.00384 D29 -3.13721 -0.00001 0.00078 0.00000 0.00078 -3.13643 D30 3.12724 -0.00001 -0.00030 0.00000 -0.00030 3.12694 D31 -0.01275 -0.00000 -0.00058 0.00000 -0.00058 -0.01333 D32 -0.00274 0.00000 -0.00079 0.00000 -0.00079 -0.00353 D33 3.13922 0.00000 -0.00103 0.00000 -0.00103 3.13819 D34 3.13724 0.00000 -0.00051 0.00000 -0.00051 3.13673 D35 -0.00399 0.00000 -0.00075 0.00000 -0.00075 -0.00473 D36 -0.00067 0.00001 -0.00007 0.00000 -0.00007 -0.00074 D37 3.14044 0.00001 -0.00028 0.00000 -0.00028 3.14017 D38 3.14055 0.00001 0.00017 0.00000 0.00017 3.14072 D39 -0.00151 0.00001 -0.00004 0.00000 -0.00004 -0.00155 D40 0.00407 -0.00002 0.00066 0.00000 0.00066 0.00472 D41 -3.14118 -0.00001 -0.00018 0.00000 -0.00018 -3.14137 D42 -3.13705 -0.00001 0.00086 0.00000 0.00086 -3.13618 D43 0.00089 -0.00001 0.00003 0.00000 0.00003 0.00091 D44 3.12208 0.00002 0.00342 0.00000 0.00342 3.12550 D45 -0.02212 -0.00001 0.00201 0.00000 0.00201 -0.02011 D46 -0.00647 -0.00001 0.00034 0.00000 0.00034 -0.00613 D47 3.13251 -0.00004 -0.00107 0.00000 -0.00107 3.13145 D48 -3.12645 -0.00002 -0.00389 0.00000 -0.00389 -3.13034 D49 0.01973 -0.00002 -0.00463 0.00000 -0.00463 0.01510 D50 0.00165 0.00001 -0.00069 0.00000 -0.00069 0.00096 D51 -3.13536 0.00001 -0.00143 0.00000 -0.00143 -3.13679 D52 0.00626 -0.00000 0.00007 0.00000 0.00007 0.00633 D53 3.13805 0.00000 -0.00008 0.00000 -0.00008 3.13798 D54 -3.13272 0.00003 0.00148 0.00000 0.00148 -3.13125 D55 -0.00093 0.00003 0.00133 0.00000 0.00133 0.00040 D56 -0.00115 0.00001 -0.00013 0.00000 -0.00013 -0.00128 D57 3.13496 0.00000 0.00007 0.00000 0.00007 3.13503 D58 -3.13291 0.00001 0.00002 0.00000 0.00002 -3.13289 D59 0.00321 0.00000 0.00021 0.00000 0.00021 0.00342 D60 -0.00362 -0.00001 -0.00022 0.00000 -0.00022 -0.00384 D61 3.13881 -0.00001 0.00031 0.00000 0.00031 3.13912 D62 -3.13974 -0.00001 -0.00042 0.00000 -0.00042 -3.14016 D63 0.00269 -0.00000 0.00012 0.00000 0.00012 0.00280 D64 0.00337 0.00000 0.00064 0.00000 0.00064 0.00401 D65 3.14045 0.00000 0.00136 0.00000 0.00136 -3.14137 D66 -3.13906 0.00000 0.00011 0.00000 0.00011 -3.13895 D67 -0.00197 -0.00000 0.00083 0.00000 0.00083 -0.00114 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.148144 0.001800 NO RMS Displacement 0.027404 0.001200 NO Predicted change in Energy=-8.646421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043158 0.247882 -0.003446 2 6 0 -0.009239 -0.035141 1.520987 3 6 0 1.314052 -0.064270 2.210881 4 6 0 2.518972 0.211017 1.552444 5 6 0 3.723578 0.162468 2.244168 6 6 0 3.739926 -0.165091 3.596704 7 6 0 2.545793 -0.441218 4.261396 8 6 0 1.342729 -0.388308 3.574175 9 1 0 0.409646 -0.600412 4.079457 10 1 0 2.556897 -0.697606 5.313710 11 1 0 4.680511 -0.205337 4.132856 12 1 0 4.649526 0.381713 1.727006 13 1 0 2.524926 0.480712 0.505600 14 8 0 -1.046755 -0.198422 2.137397 15 6 0 -1.326421 -0.209062 -0.661458 16 6 0 -1.373521 -1.474609 -1.247592 17 6 0 -2.540715 -1.939567 -1.846137 18 6 0 -3.676951 -1.136713 -1.871653 19 6 0 -3.637219 0.129796 -1.294474 20 6 0 -2.470423 0.588763 -0.691672 21 1 0 -2.463586 1.577770 -0.248976 22 1 0 -4.516877 0.762192 -1.312058 23 1 0 -4.585809 -1.492490 -2.341969 24 1 0 -2.558551 -2.923506 -2.299482 25 1 0 -0.488886 -2.102436 -1.240118 26 8 0 0.259750 1.633395 -0.205703 27 1 0 -0.374117 2.177145 0.278952 28 1 0 0.782368 -0.288369 -0.471113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550854 0.000000 3 C 2.615856 1.492616 0.000000 4 C 2.997777 2.540361 1.400412 0.000000 5 C 4.387182 3.807356 2.420399 1.389933 0.000000 6 C 5.238641 4.287392 2.795628 2.410640 1.391732 7 C 5.036507 3.768678 2.421546 2.786495 2.412638 8 C 3.889061 2.483571 1.401568 2.414567 2.782214 9 H 4.194607 2.653444 2.144055 3.390201 3.864248 10 H 5.993862 4.626949 3.401958 3.869645 3.394548 11 H 6.295034 5.370715 3.879038 3.391773 2.148987 12 H 5.003364 4.681912 3.399768 2.144497 1.083007 13 H 2.628382 2.778328 2.161297 1.081043 2.135571 14 O 2.406159 1.217810 2.365757 3.636512 4.785156 15 C 1.512792 2.555050 3.904279 4.457003 5.838080 16 C 2.506938 3.405636 4.601428 5.082621 6.391621 17 C 3.797135 4.623065 5.902149 6.463420 7.771133 18 C 4.314134 5.116207 6.536615 7.206267 8.567128 19 C 3.820730 4.595244 6.069619 6.783085 8.167276 20 C 2.545873 3.367869 4.813889 5.483869 6.867789 21 H 2.772608 3.429004 4.797681 5.471655 6.819079 22 H 4.689471 5.383371 6.862497 7.616583 8.995082 23 H 5.397523 6.163707 7.587926 8.279269 9.634181 24 H 4.653674 5.425645 6.596640 7.102381 8.344647 25 H 2.692958 3.482451 4.394781 4.711441 5.917338 26 O 1.432588 2.416160 3.135842 3.196612 4.490390 27 H 1.977710 2.563200 3.406788 3.722553 4.971126 28 H 1.089849 2.158524 2.743356 2.712926 4.028240 6 7 8 9 10 6 C 0.000000 7 C 1.394280 0.000000 8 C 2.407673 1.386519 0.000000 9 H 3.393128 2.149783 1.082100 0.000000 10 H 2.152031 1.083153 2.143793 2.478611 0.000000 11 H 1.083411 2.151554 3.389158 4.289431 2.479210 12 H 2.149916 3.395002 3.865213 4.947239 4.290509 13 H 3.383521 3.867350 3.401314 4.291351 4.950492 14 O 5.004299 4.180517 2.794642 2.460549 4.829540 15 C 6.618289 6.267570 5.009698 5.063927 7.142931 16 C 7.164452 6.839434 5.639813 5.685187 7.687821 17 C 8.498220 8.088237 6.845971 6.753565 8.876459 18 C 9.265908 8.764733 7.444081 7.239034 9.522768 19 C 8.856233 8.332070 6.983700 6.766791 9.095041 20 C 7.584649 7.124337 5.804502 5.698475 7.936832 21 H 7.504024 7.036594 5.741949 5.633407 7.831096 22 H 9.650419 9.077053 7.715821 7.429384 9.801535 23 H 10.312502 9.775958 8.447931 8.184442 10.500453 24 H 9.057852 8.675321 7.493134 7.409307 9.438386 25 H 6.710515 6.498891 5.428671 5.600117 7.362269 26 O 5.459348 5.430009 4.421268 4.834766 6.416726 27 H 5.780908 5.589415 4.515263 4.772101 6.496447 28 H 5.030854 5.052690 4.085137 4.576459 6.064701 11 12 13 14 15 11 H 0.000000 12 H 2.476631 0.000000 13 H 4.274833 2.452664 0.000000 14 O 6.064939 5.740435 3.985083 0.000000 15 C 7.685616 6.462640 4.082975 2.812812 0.000000 16 C 8.198266 6.969307 4.700515 3.632296 1.395486 17 C 9.534255 8.357946 6.086800 4.596960 2.423350 18 C 10.332897 9.197074 6.835983 4.885775 2.801803 19 C 9.937448 8.823998 6.429264 4.312305 2.419777 20 C 8.662709 7.522403 5.137961 3.263452 1.395055 21 H 8.568433 7.478730 5.163155 3.295003 2.157789 22 H 10.731968 9.664554 7.278055 4.986307 3.397885 23 H 11.377381 10.264531 7.909786 5.853566 3.885217 24 H 10.058202 8.893450 6.730447 5.421946 3.401394 25 H 7.693536 6.432581 4.336271 3.917153 2.149692 26 O 6.461205 4.957036 2.639252 3.248481 2.473519 27 H 6.788082 5.527876 3.366556 3.090239 2.735916 28 H 6.033154 4.498405 2.140552 3.187178 2.118846 16 17 18 19 20 16 C 0.000000 17 C 1.391685 0.000000 18 C 2.410274 1.391495 0.000000 19 C 2.775003 2.406016 1.392393 0.000000 20 C 2.402030 2.780321 2.413573 1.391199 0.000000 21 H 3.391533 3.863746 3.387293 2.137081 1.083587 22 H 3.858513 3.389684 2.150457 1.083528 2.145443 23 H 3.393638 2.151310 1.083419 2.151482 3.395578 24 H 2.147108 1.083502 2.150927 3.390607 3.863788 25 H 1.084804 2.145644 3.390459 3.859768 3.386714 26 O 3.662348 4.826975 5.093771 4.316550 2.963320 27 H 4.082211 5.114437 5.149317 4.161147 2.803492 28 H 2.580298 3.957275 4.750445 4.515034 3.376190 21 22 23 24 25 21 H 0.000000 22 H 2.451798 0.000000 23 H 4.279129 2.479730 0.000000 24 H 4.947230 4.288872 2.481811 0.000000 25 H 4.292518 4.943276 4.286127 2.465750 0.000000 26 O 2.724247 4.979877 6.149327 5.752572 3.948025 27 H 2.236926 4.657882 6.170397 6.118555 4.542637 28 H 3.750737 5.467436 5.810966 4.631266 2.344844 26 27 28 26 O 0.000000 27 H 0.965578 0.000000 28 H 2.009166 2.824678 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 0.482881 -0.774351 0.115166 2 6 0 -0.479153 0.424761 0.319538 3 6 0 -1.934827 0.222740 0.058573 4 6 0 -2.475352 -1.016883 -0.305192 5 6 0 -3.838786 -1.145328 -0.542813 6 6 0 -4.675800 -0.039699 -0.424879 7 6 0 -4.147491 1.198998 -0.063584 8 6 0 -2.788416 1.327877 0.178780 9 1 0 -2.367026 2.284054 0.460022 10 1 0 -4.797344 2.060766 0.027350 11 1 0 -5.737732 -0.141775 -0.613716 12 1 0 -4.247740 -2.109390 -0.818937 13 1 0 -1.843168 -1.889854 -0.388364 14 8 0 -0.050478 1.494357 0.713574 15 6 0 1.925027 -0.352432 -0.060157 16 6 0 2.427300 -0.177359 -1.350294 17 6 0 3.742844 0.228548 -1.553686 18 6 0 4.576670 0.457635 -0.463498 19 6 0 4.085654 0.279671 0.827234 20 6 0 2.768206 -0.120285 1.026736 21 1 0 2.408539 -0.252040 2.040364 22 1 0 4.728990 0.453706 1.681554 23 1 0 5.603228 0.767844 -0.617595 24 1 0 4.117324 0.356298 -2.562359 25 1 0 1.786108 -0.363342 -2.205329 26 8 0 0.268541 -1.704034 1.183836 27 1 0 0.412922 -1.262609 2.030380 28 1 0 0.178859 -1.309605 -0.784191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5521461 0.2534740 0.2474741 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 988.8066351065 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= 1.12D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.59D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999065 0.043228 0.000103 -0.000307 Ang= 4.96 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= 15106608. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 531. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 2158 457. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 531. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2233 1097. Error on total polarization charges = 0.01838 SCF Done: E(RB3LYP) = -691.367972607 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 -0.000015219 -0.000097523 -0.000014060 2 6 0.000039906 -0.000005242 -0.000007175 3 6 -0.000033952 0.000016122 0.000005731 4 6 -0.000013703 -0.000007261 0.000001749 5 6 0.000005997 0.000000083 -0.000008318 6 6 0.000004536 -0.000003462 0.000009664 7 6 -0.000000404 0.000005025 0.000001547 8 6 0.000021025 0.000000237 -0.000017620 9 1 -0.000010780 -0.000011566 0.000002724 10 1 -0.000000172 0.000002276 0.000005731 11 1 0.000001797 -0.000003536 0.000003242 12 1 0.000002010 -0.000003798 -0.000005711 13 1 0.000024565 -0.000001180 0.000010279 14 8 0.000047369 -0.000052745 0.000029907 15 6 0.000034039 0.000013457 0.000015659 16 6 -0.000030379 0.000013397 0.000005135 17 6 -0.000010365 -0.000010084 -0.000005933 18 6 -0.000001150 -0.000014762 0.000021338 19 6 0.000002206 0.000026130 -0.000009372 20 6 -0.000013952 0.000004918 -0.000015180 21 1 -0.000031846 0.000020220 0.000012614 22 1 0.000002682 0.000005634 -0.000000776 23 1 -0.000005062 -0.000004733 -0.000001188 24 1 -0.000008189 -0.000003889 0.000001088 25 1 0.000011801 -0.000010761 -0.000033593 26 8 0.000036945 0.000042814 -0.000004934 27 1 -0.000046600 0.000055566 -0.000004935 28 1 -0.000013104 0.000024661 0.000002389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097523 RMS 0.000021437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159531 RMS 0.000029274 Search for a local minimum. Step number 32 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.42D-05 DEPred=-8.65D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.7803D-01 3.9808D-01 Trust test= 1.64D+00 RLast= 1.33D-01 DXMaxT set to 1.78D-01 ITU= 1 1 -1 -1 1 1 1 -1 0 1 1 -1 1 0 -1 -1 -1 1 -1 -1 ITU= 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00060 0.00115 0.00247 0.00578 0.01409 Eigenvalues --- 0.01608 0.01923 0.02012 0.02074 0.02094 Eigenvalues --- 0.02119 0.02121 0.02136 0.02141 0.02142 Eigenvalues --- 0.02149 0.02150 0.02154 0.02165 0.02188 Eigenvalues --- 0.02231 0.02368 0.03584 0.04680 0.06588 Eigenvalues --- 0.07867 0.12327 0.13462 0.15370 0.15845 Eigenvalues --- 0.15988 0.15997 0.16002 0.16012 0.16054 Eigenvalues --- 0.16092 0.16583 0.17511 0.21122 0.21712 Eigenvalues --- 0.22000 0.22033 0.22198 0.23449 0.23822 Eigenvalues --- 0.24642 0.26016 0.26395 0.27817 0.30693 Eigenvalues --- 0.32320 0.33479 0.33912 0.34974 0.35154 Eigenvalues --- 0.35180 0.35190 0.35197 0.35199 0.35278 Eigenvalues --- 0.35376 0.35629 0.36431 0.37235 0.37970 Eigenvalues --- 0.41512 0.42219 0.42520 0.42621 0.45102 Eigenvalues --- 0.45701 0.46232 0.46317 0.46670 0.46792 Eigenvalues --- 0.48539 0.53560 0.93556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.98465458D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 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 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.64271 0.16666 -0.05390 -2.00000 1.40658 RFO-DIIS coefs: -0.13151 -0.03054 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00765438 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93069 0.00006 0.00002 -0.00005 -0.00003 2.93066 R2 2.85876 0.00003 -0.00014 0.00006 -0.00009 2.85868 R3 2.70720 0.00009 0.00051 -0.00036 0.00015 2.70735 R4 2.05952 -0.00002 -0.00008 0.00010 0.00002 2.05953 R5 2.82064 -0.00000 0.00006 0.00007 0.00013 2.82076 R6 2.30133 -0.00002 -0.00002 -0.00005 -0.00006 2.30127 R7 2.64640 0.00001 -0.00000 0.00004 0.00004 2.64643 R8 2.64858 -0.00000 -0.00001 -0.00002 -0.00003 2.64855 R9 2.62659 0.00002 0.00003 -0.00001 0.00002 2.62662 R10 2.04288 -0.00001 0.00000 -0.00005 -0.00004 2.04283 R11 2.62999 0.00002 0.00002 0.00000 0.00003 2.63002 R12 2.04659 0.00000 0.00001 -0.00001 -0.00000 2.04658 R13 2.63481 -0.00001 0.00000 -0.00003 -0.00003 2.63478 R14 2.04735 0.00000 0.00001 -0.00001 0.00000 2.04735 R15 2.62014 -0.00001 0.00003 -0.00003 -0.00001 2.62013 R16 2.04686 0.00001 0.00002 -0.00001 0.00001 2.04687 R17 2.04487 0.00001 0.00002 0.00001 0.00003 2.04490 R18 2.63709 0.00004 -0.00004 -0.00002 -0.00006 2.63703 R19 2.63627 0.00006 0.00018 0.00003 0.00021 2.63648 R20 2.62990 0.00002 0.00013 -0.00006 0.00007 2.62997 R21 2.04998 0.00002 -0.00000 0.00005 0.00005 2.05003 R22 2.62954 -0.00001 -0.00009 0.00002 -0.00007 2.62947 R23 2.04752 0.00000 0.00001 -0.00001 0.00000 2.04752 R24 2.63124 0.00001 0.00013 -0.00003 0.00009 2.63133 R25 2.04737 0.00001 0.00002 -0.00001 0.00001 2.04738 R26 2.62899 -0.00000 -0.00012 0.00004 -0.00008 2.62890 R27 2.04757 -0.00000 0.00001 -0.00003 -0.00002 2.04755 R28 2.04768 0.00002 0.00003 0.00004 0.00007 2.04776 R29 1.82468 0.00006 0.00009 -0.00010 -0.00001 1.82467 A1 1.97250 0.00000 0.00053 -0.00026 0.00027 1.97277 A2 1.88667 0.00004 -0.00033 0.00060 0.00027 1.88694 A3 1.89172 -0.00001 0.00016 -0.00043 -0.00027 1.89144 A4 1.99334 -0.00005 -0.00028 0.00005 -0.00022 1.99311 A5 1.88312 0.00003 0.00004 0.00001 0.00005 1.88317 A6 1.82878 -0.00000 -0.00014 -0.00001 -0.00014 1.82863 A7 2.06836 0.00016 0.00004 0.00010 0.00014 2.06849 A8 2.09830 -0.00002 0.00017 -0.00003 0.00014 2.09843 A9 2.11617 -0.00014 -0.00020 -0.00008 -0.00028 2.11589 A10 2.14319 0.00011 0.00014 0.00020 0.00034 2.14353 A11 2.06262 -0.00010 -0.00007 -0.00014 -0.00020 2.06242 A12 2.07736 -0.00002 -0.00007 -0.00007 -0.00014 2.07722 A13 2.09998 -0.00001 0.00004 0.00001 0.00004 2.10002 A14 2.10491 0.00003 0.00013 0.00015 0.00028 2.10519 A15 2.07815 -0.00002 -0.00017 -0.00015 -0.00031 2.07783 A16 2.09677 0.00001 0.00002 0.00003 0.00004 2.09681 A17 2.09008 -0.00001 -0.00003 -0.00004 -0.00008 2.09001 A18 2.09633 -0.00000 0.00002 0.00002 0.00003 2.09637 A19 2.09423 -0.00001 -0.00004 -0.00002 -0.00007 2.09416 A20 2.09425 0.00001 0.00003 0.00004 0.00007 2.09433 A21 2.09471 -0.00000 0.00001 -0.00002 -0.00001 2.09470 A22 2.09357 -0.00001 0.00000 -0.00001 -0.00001 2.09356 A23 2.09584 0.00001 0.00003 0.00001 0.00004 2.09588 A24 2.09377 -0.00000 -0.00003 -0.00000 -0.00003 2.09374 A25 2.10445 0.00003 0.00006 0.00007 0.00014 2.10459 A26 2.07358 -0.00002 -0.00001 -0.00004 -0.00004 2.07354 A27 2.10514 -0.00001 -0.00006 -0.00004 -0.00009 2.10505 A28 2.07745 0.00005 0.00038 -0.00018 0.00020 2.07765 A29 2.13211 -0.00002 -0.00029 0.00014 -0.00015 2.13195 A30 2.07358 -0.00003 -0.00008 0.00004 -0.00004 2.07354 A31 2.10824 0.00001 0.00004 -0.00003 0.00001 2.10825 A32 2.08799 0.00001 -0.00002 -0.00001 -0.00004 2.08795 A33 2.08695 -0.00003 -0.00001 0.00004 0.00003 2.08698 A34 2.09435 0.00000 -0.00002 0.00002 0.00001 2.09436 A35 2.09111 0.00000 0.00002 0.00002 0.00004 2.09115 A36 2.09768 -0.00001 -0.00000 -0.00004 -0.00004 2.09764 A37 2.08737 0.00000 0.00003 0.00001 0.00004 2.08742 A38 2.09842 -0.00001 -0.00001 -0.00004 -0.00005 2.09838 A39 2.09737 0.00000 -0.00003 0.00004 0.00001 2.09738 A40 2.09859 0.00001 -0.00004 -0.00000 -0.00005 2.09854 A41 2.09554 0.00000 -0.00000 0.00002 0.00002 2.09555 A42 2.08906 -0.00001 0.00004 -0.00001 0.00003 2.08909 A43 2.10421 0.00001 0.00007 -0.00004 0.00003 2.10424 A44 2.10360 0.00002 -0.00008 0.00020 0.00011 2.10372 A45 2.07536 -0.00003 0.00001 -0.00015 -0.00015 2.07522 A46 1.91236 0.00005 0.00005 -0.00034 -0.00028 1.91208 D1 2.79456 0.00004 -0.00053 0.00753 0.00700 2.80156 D2 -0.37563 0.00004 -0.00036 0.00717 0.00680 -0.36882 D3 -1.26483 0.00000 -0.00076 0.00788 0.00712 -1.25771 D4 1.84816 -0.00000 -0.00060 0.00752 0.00693 1.85509 D5 0.70821 0.00001 -0.00100 0.00796 0.00696 0.71517 D6 -2.46198 0.00001 -0.00084 0.00760 0.00676 -2.45522 D7 -1.64340 0.00001 -0.00918 0.00437 -0.00481 -1.64821 D8 1.48789 0.00001 -0.00883 0.00415 -0.00468 1.48321 D9 2.47332 0.00000 -0.00894 0.00372 -0.00523 2.46809 D10 -0.67858 0.00000 -0.00859 0.00350 -0.00509 -0.68368 D11 0.44789 0.00002 -0.00864 0.00368 -0.00495 0.44294 D12 -2.70401 0.00002 -0.00828 0.00346 -0.00482 -2.70883 D13 -1.00476 -0.00002 -0.00407 0.00359 -0.00048 -1.00524 D14 1.20698 -0.00002 -0.00384 0.00377 -0.00007 1.20691 D15 -3.01944 -0.00002 -0.00403 0.00381 -0.00022 -3.01966 D16 0.05063 -0.00003 0.00066 -0.00917 -0.00851 0.04212 D17 -3.08539 -0.00003 0.00062 -0.00861 -0.00799 -3.09338 D18 -3.06207 -0.00002 0.00049 -0.00881 -0.00831 -3.07038 D19 0.08511 -0.00003 0.00045 -0.00825 -0.00780 0.07731 D20 -3.13587 -0.00000 0.00012 0.00060 0.00071 -3.13515 D21 0.02451 -0.00001 -0.00004 0.00042 0.00037 0.02488 D22 0.00010 0.00000 0.00016 0.00003 0.00019 0.00029 D23 -3.12271 -0.00000 -0.00000 -0.00015 -0.00015 -3.12286 D24 3.13184 0.00001 -0.00002 -0.00006 -0.00008 3.13175 D25 -0.00534 0.00000 0.00004 -0.00050 -0.00046 -0.00579 D26 -0.00439 0.00001 -0.00006 0.00048 0.00041 -0.00398 D27 -3.14156 -0.00000 0.00000 0.00004 0.00004 -3.14153 D28 0.00384 -0.00001 -0.00014 -0.00041 -0.00055 0.00330 D29 -3.13643 -0.00001 -0.00015 -0.00024 -0.00040 -3.13683 D30 3.12694 -0.00000 0.00003 -0.00023 -0.00020 3.12673 D31 -0.01333 -0.00000 0.00001 -0.00006 -0.00005 -0.01339 D32 -0.00353 0.00001 0.00001 0.00029 0.00030 -0.00323 D33 3.13819 0.00001 0.00003 0.00030 0.00033 3.13852 D34 3.13673 0.00000 0.00003 0.00012 0.00015 3.13688 D35 -0.00473 0.00000 0.00004 0.00014 0.00018 -0.00455 D36 -0.00074 0.00000 0.00008 0.00022 0.00030 -0.00044 D37 3.14017 0.00000 0.00005 0.00019 0.00024 3.14040 D38 3.14072 0.00000 0.00007 0.00020 0.00027 3.14100 D39 -0.00155 0.00000 0.00003 0.00017 0.00021 -0.00135 D40 0.00472 -0.00001 -0.00006 -0.00060 -0.00066 0.00407 D41 -3.14137 -0.00000 -0.00012 -0.00016 -0.00028 3.14154 D42 -3.13618 -0.00001 -0.00002 -0.00057 -0.00059 -3.13678 D43 0.00091 -0.00000 -0.00008 -0.00013 -0.00021 0.00070 D44 3.12550 -0.00002 0.00041 -0.00044 -0.00003 3.12547 D45 -0.02011 -0.00001 0.00028 -0.00038 -0.00009 -0.02020 D46 -0.00613 -0.00001 0.00007 -0.00023 -0.00016 -0.00629 D47 3.13145 -0.00001 -0.00006 -0.00016 -0.00022 3.13123 D48 -3.13034 0.00000 -0.00065 0.00061 -0.00003 -3.13037 D49 0.01510 0.00000 -0.00086 0.00062 -0.00024 0.01486 D50 0.00096 0.00000 -0.00029 0.00039 0.00010 0.00106 D51 -3.13679 0.00000 -0.00050 0.00040 -0.00010 -3.13689 D52 0.00633 0.00001 0.00012 -0.00006 0.00006 0.00639 D53 3.13798 0.00001 0.00006 0.00014 0.00019 3.13817 D54 -3.13125 0.00001 0.00025 -0.00013 0.00012 -3.13112 D55 0.00040 0.00001 0.00018 0.00007 0.00026 0.00065 D56 -0.00128 0.00000 -0.00010 0.00020 0.00010 -0.00119 D57 3.13503 -0.00000 -0.00005 0.00007 0.00003 3.13506 D58 -3.13289 0.00001 -0.00003 -0.00000 -0.00004 -3.13293 D59 0.00342 -0.00000 0.00002 -0.00013 -0.00010 0.00332 D60 -0.00384 -0.00002 -0.00011 -0.00004 -0.00015 -0.00399 D61 3.13912 -0.00001 0.00010 -0.00018 -0.00008 3.13904 D62 -3.14016 -0.00001 -0.00017 0.00009 -0.00008 -3.14024 D63 0.00280 0.00000 0.00004 -0.00005 -0.00001 0.00279 D64 0.00401 0.00001 0.00031 -0.00026 0.00005 0.00406 D65 -3.14137 0.00001 0.00052 -0.00027 0.00025 -3.14112 D66 -3.13895 0.00000 0.00010 -0.00012 -0.00002 -3.13897 D67 -0.00114 0.00001 0.00031 -0.00013 0.00018 -0.00096 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.030561 0.001800 NO RMS Displacement 0.007654 0.001200 NO Predicted change in Energy=-1.066314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042254 0.241907 -0.004022 2 6 0 -0.007929 -0.043427 1.519954 3 6 0 1.314988 -0.066970 2.210922 4 6 0 2.520293 0.205748 1.552079 5 6 0 3.724374 0.161731 2.245043 6 6 0 3.739846 -0.158066 3.599460 7 6 0 2.545337 -0.431290 4.264645 8 6 0 1.342896 -0.383574 3.575961 9 1 0 0.409575 -0.593764 4.081637 10 1 0 2.555625 -0.681433 5.318471 11 1 0 4.679974 -0.194505 4.136686 12 1 0 4.650578 0.378597 1.727341 13 1 0 2.527281 0.469660 0.503791 14 8 0 -1.044914 -0.212823 2.135542 15 6 0 -1.326541 -0.211635 -0.662283 16 6 0 -1.374622 -1.473777 -1.255559 17 6 0 -2.542931 -1.935455 -1.854554 18 6 0 -3.679258 -1.132608 -1.873372 19 6 0 -3.638578 0.130704 -1.289182 20 6 0 -2.470746 0.586315 -0.685939 21 1 0 -2.463356 1.572789 -0.237544 22 1 0 -4.518309 0.763105 -1.301599 23 1 0 -4.588954 -1.485860 -2.343984 24 1 0 -2.561607 -2.916849 -2.313350 25 1 0 -0.489850 -2.101496 -1.253405 26 8 0 0.263136 1.627169 -0.204816 27 1 0 -0.369762 2.171296 0.280668 28 1 0 0.782154 -0.295189 -0.472708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550837 0.000000 3 C 2.616007 1.492683 0.000000 4 C 2.998234 2.540675 1.400432 0.000000 5 C 4.387734 3.807615 2.420456 1.389945 0.000000 6 C 5.239212 4.287576 2.795759 2.410693 1.391745 7 C 5.036898 3.768678 2.421624 2.786478 2.412590 8 C 3.889235 2.483465 1.401552 2.414470 2.782110 9 H 4.194652 2.653187 2.144029 3.390135 3.864162 10 H 5.994203 4.626834 3.402000 3.869632 3.394534 11 H 6.295662 5.370898 3.879170 3.391846 2.149044 12 H 5.003896 4.682179 3.399785 2.144460 1.083005 13 H 2.629117 2.779053 2.161463 1.081020 2.135371 14 O 2.406209 1.217777 2.365606 3.636802 4.785226 15 C 1.512746 2.555227 3.905626 4.458221 5.839836 16 C 2.507015 3.408405 4.607560 5.086649 6.397567 17 C 3.797203 4.625289 5.907865 6.467312 7.777145 18 C 4.314111 5.116603 6.539078 7.208283 8.570322 19 C 3.820673 4.593819 6.068577 6.783073 8.167299 20 C 2.545820 3.365709 4.811483 5.483067 6.866617 21 H 2.772636 3.424919 4.791626 5.468848 6.814860 22 H 4.689394 5.381001 6.859605 7.615513 8.993450 23 H 5.397507 6.164124 7.590584 8.281440 9.637695 24 H 4.653802 5.428816 6.604457 7.107592 8.352854 25 H 2.693109 3.487035 4.404350 4.717528 5.926299 26 O 1.432666 2.416443 3.132458 3.194038 4.486590 27 H 1.977587 2.563542 3.402073 3.719178 4.965790 28 H 1.089857 2.158314 2.745518 2.715111 4.031328 6 7 8 9 10 6 C 0.000000 7 C 1.394265 0.000000 8 C 2.407650 1.386516 0.000000 9 H 3.393087 2.149737 1.082117 0.000000 10 H 2.152044 1.083157 2.143775 2.478503 0.000000 11 H 1.083411 2.151538 3.389137 4.289376 2.479229 12 H 2.149946 3.394976 3.865108 4.947151 4.290537 13 H 3.383418 3.867306 3.401324 4.291448 4.950451 14 O 5.003997 4.179797 2.793850 2.459256 4.828510 15 C 6.620695 6.270112 5.011803 5.066053 7.145722 16 C 7.173569 6.850220 5.649517 5.695915 7.700164 17 C 8.507565 8.099233 6.855544 6.764302 8.889326 18 C 9.270638 8.769987 7.448377 7.243689 9.528900 19 C 8.855696 8.330764 6.982061 6.764472 9.093338 20 C 7.582229 7.120736 5.800719 5.693734 7.932498 21 H 7.496544 7.026595 5.732166 5.621655 7.819270 22 H 9.647075 9.072196 7.710978 7.423231 9.795537 23 H 10.317775 9.781831 8.452671 8.189612 10.507394 24 H 9.070861 8.690737 7.506439 7.424319 9.456630 25 H 6.724399 6.515429 5.443619 5.616484 7.381128 26 O 5.454090 5.424184 4.416248 4.829873 6.410293 27 H 5.773144 5.580621 4.507717 4.764482 6.486556 28 H 5.034809 5.056664 4.088272 4.579304 6.068949 11 12 13 14 15 11 H 0.000000 12 H 2.476742 0.000000 13 H 4.274708 2.452296 0.000000 14 O 6.064590 5.740648 3.986097 0.000000 15 C 7.688213 6.464103 4.083605 2.811964 0.000000 16 C 8.207983 6.973666 4.700756 3.632944 1.395454 17 C 9.544434 8.362498 6.087151 4.596997 2.423359 18 C 10.338162 9.199730 6.836614 4.884380 2.801822 19 C 9.937007 8.824453 6.430199 4.309738 2.419858 20 C 8.660265 7.521989 5.139001 3.260732 1.395166 21 H 8.560629 7.476290 5.164583 3.291189 2.157990 22 H 10.728484 9.663892 7.279140 4.983056 3.397974 23 H 11.383309 10.267466 7.910416 5.852094 3.885243 24 H 10.072469 8.899594 6.730640 5.422616 3.401411 25 H 7.708228 6.438921 4.336088 3.919202 2.149663 26 O 6.455664 4.953970 2.639755 3.251744 2.473367 27 H 6.779803 5.523627 3.367225 3.095224 2.735496 28 H 6.037355 4.500990 2.141031 3.185582 2.118847 16 17 18 19 20 16 C 0.000000 17 C 1.391720 0.000000 18 C 2.410277 1.391458 0.000000 19 C 2.775065 2.406055 1.392441 0.000000 20 C 2.402068 2.780322 2.413544 1.391156 0.000000 21 H 3.391646 3.863784 3.387259 2.136984 1.083626 22 H 3.858565 3.389705 2.150502 1.083518 2.145415 23 H 3.393633 2.151253 1.083426 2.151535 3.395560 24 H 2.147164 1.083503 2.150869 3.390629 3.863791 25 H 1.084830 2.145714 3.390490 3.859855 3.386781 26 O 3.660898 4.825757 5.093418 4.317247 2.964618 27 H 4.081212 5.113436 5.148633 4.160961 2.803680 28 H 2.579459 3.956786 4.750507 4.515626 3.376962 21 22 23 24 25 21 H 0.000000 22 H 2.451660 0.000000 23 H 4.279088 2.479798 0.000000 24 H 4.947270 4.288867 2.481694 0.000000 25 H 4.292676 4.943353 4.286143 2.465860 0.000000 26 O 2.727230 4.981139 6.148964 5.750929 3.945816 27 H 2.238277 4.658005 6.169697 6.117379 4.541425 28 H 3.752063 5.468268 5.811039 4.630529 2.343123 26 27 28 26 O 0.000000 27 H 0.965572 0.000000 28 H 2.009131 2.824541 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 0.482945 -0.770356 0.127091 2 6 0 -0.479053 0.433249 0.303132 3 6 0 -1.935394 0.224308 0.051104 4 6 0 -2.475552 -1.022135 -0.289217 5 6 0 -3.839571 -1.156366 -0.520260 6 6 0 -4.677758 -0.050008 -0.418429 7 6 0 -4.149902 1.195372 -0.080242 8 6 0 -2.790129 1.330208 0.154838 9 1 0 -2.369112 2.291716 0.417942 10 1 0 -4.800609 2.057710 -0.001626 11 1 0 -5.740196 -0.156684 -0.601802 12 1 0 -4.248041 -2.125564 -0.778540 13 1 0 -1.842766 -1.895777 -0.359483 14 8 0 -0.050028 1.512701 0.668785 15 6 0 1.925880 -0.353317 -0.052955 16 6 0 2.433894 -0.211668 -1.344910 17 6 0 3.750448 0.188723 -1.552891 18 6 0 4.579497 0.445722 -0.465332 19 6 0 4.082831 0.301030 0.827446 20 6 0 2.764446 -0.093426 1.031365 21 1 0 2.400372 -0.198801 2.046545 22 1 0 4.722476 0.496877 1.679801 23 1 0 5.606786 0.751766 -0.622899 24 1 0 4.129400 0.290529 -2.562847 25 1 0 1.796431 -0.419669 -2.197690 26 8 0 0.265153 -1.677399 1.214459 27 1 0 0.407738 -1.218245 2.051822 28 1 0 0.181021 -1.324291 -0.761608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5558482 0.2533394 0.2472868 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 988.7836516091 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= 503 1.00D-06 EigRej= 5.59D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999941 0.010857 0.000264 0.000023 Ang= 1.24 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 8.88D-15 for 175. Iteration 1 A*A^-1 deviation from orthogonality is 4.79D-15 for 2241 336. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2238 1137. Error on total polarization charges = 0.01837 SCF Done: E(RB3LYP) = -691.367977036 A.U. after 10 cycles NFock= 10 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 0.000009244 -0.000053992 0.000000023 2 6 0.000025785 0.000038334 -0.000016143 3 6 0.000000655 -0.000002897 -0.000016818 4 6 -0.000005312 0.000009680 0.000009904 5 6 -0.000000801 -0.000005812 0.000001859 6 6 0.000007755 0.000001750 -0.000002834 7 6 -0.000003283 -0.000006830 -0.000002774 8 6 0.000002340 0.000005067 0.000020310 9 1 -0.000000416 -0.000008153 -0.000005583 10 1 0.000001932 -0.000001321 0.000002334 11 1 0.000004238 0.000000245 -0.000001213 12 1 0.000005171 -0.000004052 -0.000001932 13 1 -0.000003980 -0.000004531 -0.000004045 14 8 0.000004696 -0.000014047 0.000032386 15 6 -0.000015692 0.000018351 0.000000490 16 6 -0.000009779 0.000016581 0.000005030 17 6 -0.000013569 -0.000012168 -0.000005287 18 6 -0.000005601 -0.000000554 0.000007590 19 6 0.000014471 -0.000004595 -0.000013130 20 6 0.000012014 -0.000009502 -0.000006327 21 1 -0.000012718 -0.000007431 -0.000003114 22 1 -0.000002590 0.000007338 0.000000131 23 1 -0.000004766 -0.000000710 0.000001918 24 1 -0.000001362 -0.000001259 -0.000002641 25 1 -0.000001658 -0.000009375 -0.000014176 26 8 0.000007301 0.000024755 0.000012375 27 1 -0.000013940 0.000037976 0.000008981 28 1 -0.000000135 -0.000012849 -0.000007312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053992 RMS 0.000012677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056245 RMS 0.000013095 Search for a local minimum. Step number 33 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -4.43D-06 DEPred=-1.07D-06 R= 4.15D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 2.9942D-01 7.9667D-02 Trust test= 4.15D+00 RLast= 2.66D-02 DXMaxT set to 1.78D-01 ITU= 1 1 1 -1 -1 1 1 1 -1 0 1 1 -1 1 0 -1 -1 -1 1 -1 ITU= -1 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00041 0.00138 0.00225 0.00518 0.01322 Eigenvalues --- 0.01576 0.01923 0.02025 0.02071 0.02092 Eigenvalues --- 0.02116 0.02123 0.02136 0.02141 0.02142 Eigenvalues --- 0.02149 0.02153 0.02159 0.02168 0.02197 Eigenvalues --- 0.02267 0.02506 0.03611 0.04526 0.06435 Eigenvalues --- 0.07896 0.12622 0.14073 0.15192 0.15766 Eigenvalues --- 0.15873 0.15996 0.15999 0.16006 0.16045 Eigenvalues --- 0.16058 0.16307 0.17792 0.21418 0.21925 Eigenvalues --- 0.21991 0.22046 0.22318 0.23455 0.23679 Eigenvalues --- 0.24555 0.25318 0.26746 0.26936 0.28898 Eigenvalues --- 0.32022 0.33760 0.34179 0.35102 0.35160 Eigenvalues --- 0.35178 0.35193 0.35197 0.35199 0.35325 Eigenvalues --- 0.35418 0.35607 0.36314 0.37332 0.40084 Eigenvalues --- 0.41771 0.42099 0.42565 0.42957 0.45132 Eigenvalues --- 0.45664 0.46242 0.46266 0.46692 0.47083 Eigenvalues --- 0.48360 0.54338 0.94538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.06470007D-07. 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: 0.96166 0.40707 0.04393 -0.05233 -0.36033 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00221338 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93066 0.00002 0.00002 0.00007 0.00008 2.93074 R2 2.85868 0.00005 -0.00008 0.00024 0.00016 2.85883 R3 2.70735 0.00006 0.00018 0.00014 0.00032 2.70766 R4 2.05953 0.00001 -0.00004 -0.00006 -0.00010 2.05943 R5 2.82076 0.00000 0.00001 0.00001 0.00002 2.82078 R6 2.30127 0.00001 -0.00001 0.00005 0.00004 2.30131 R7 2.64643 -0.00001 0.00000 -0.00005 -0.00004 2.64639 R8 2.64855 0.00002 -0.00001 0.00008 0.00007 2.64862 R9 2.62662 0.00001 0.00001 0.00003 0.00004 2.62665 R10 2.04283 0.00000 0.00000 0.00002 0.00002 2.04285 R11 2.63002 0.00000 0.00001 -0.00000 0.00000 2.63002 R12 2.04658 0.00000 0.00000 0.00001 0.00001 2.04660 R13 2.63478 0.00001 -0.00001 0.00002 0.00001 2.63479 R14 2.04735 0.00000 0.00000 0.00001 0.00001 2.04736 R15 2.62013 0.00000 0.00001 -0.00002 -0.00002 2.62012 R16 2.04687 0.00000 0.00000 0.00002 0.00002 2.04689 R17 2.04490 0.00000 0.00001 -0.00001 -0.00000 2.04490 R18 2.63703 0.00002 -0.00003 0.00011 0.00007 2.63710 R19 2.63648 -0.00001 0.00010 -0.00008 0.00002 2.63650 R20 2.62997 0.00002 0.00006 -0.00000 0.00005 2.63002 R21 2.05003 0.00001 0.00000 0.00002 0.00002 2.05006 R22 2.62947 -0.00001 -0.00006 0.00004 -0.00001 2.62946 R23 2.04752 0.00000 0.00000 0.00001 0.00001 2.04754 R24 2.63133 -0.00001 0.00007 -0.00007 -0.00000 2.63133 R25 2.04738 0.00000 0.00000 0.00001 0.00001 2.04739 R26 2.62890 0.00000 -0.00006 0.00004 -0.00001 2.62889 R27 2.04755 0.00001 -0.00000 0.00002 0.00002 2.04757 R28 2.04776 -0.00001 0.00001 -0.00003 -0.00002 2.04773 R29 1.82467 0.00003 0.00002 0.00007 0.00008 1.82475 A1 1.97277 0.00006 0.00021 -0.00004 0.00017 1.97294 A2 1.88694 -0.00004 -0.00015 -0.00017 -0.00032 1.88662 A3 1.89144 -0.00001 0.00005 0.00025 0.00030 1.89174 A4 1.99311 -0.00001 -0.00009 0.00016 0.00007 1.99319 A5 1.88317 -0.00002 0.00005 -0.00018 -0.00013 1.88303 A6 1.82863 0.00002 -0.00007 -0.00000 -0.00008 1.82856 A7 2.06849 0.00002 0.00001 0.00042 0.00043 2.06893 A8 2.09843 0.00003 0.00006 -0.00019 -0.00013 2.09830 A9 2.11589 -0.00004 -0.00007 -0.00023 -0.00030 2.11559 A10 2.14353 0.00001 0.00003 0.00020 0.00023 2.14377 A11 2.06242 -0.00001 -0.00001 -0.00021 -0.00022 2.06220 A12 2.07722 -0.00000 -0.00002 0.00000 -0.00002 2.07721 A13 2.10002 0.00000 0.00000 -0.00001 -0.00001 2.10001 A14 2.10519 -0.00001 0.00005 -0.00007 -0.00002 2.10516 A15 2.07783 0.00000 -0.00005 0.00009 0.00004 2.07787 A16 2.09681 0.00000 0.00001 0.00001 0.00002 2.09683 A17 2.09001 0.00000 -0.00002 0.00006 0.00004 2.09004 A18 2.09637 -0.00000 0.00001 -0.00007 -0.00005 2.09631 A19 2.09416 -0.00000 -0.00002 0.00002 0.00000 2.09416 A20 2.09433 -0.00000 0.00002 -0.00002 -0.00001 2.09432 A21 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A22 2.09356 -0.00000 0.00000 -0.00003 -0.00003 2.09353 A23 2.09588 0.00000 0.00001 0.00000 0.00001 2.09589 A24 2.09374 0.00000 -0.00001 0.00003 0.00002 2.09376 A25 2.10459 0.00000 0.00002 0.00001 0.00003 2.10462 A26 2.07354 -0.00001 0.00002 -0.00011 -0.00009 2.07345 A27 2.10505 0.00000 -0.00004 0.00009 0.00006 2.10510 A28 2.07765 0.00001 0.00012 -0.00008 0.00003 2.07768 A29 2.13195 0.00002 -0.00008 0.00016 0.00008 2.13203 A30 2.07354 -0.00003 -0.00003 -0.00008 -0.00012 2.07343 A31 2.10825 0.00002 0.00002 0.00007 0.00009 2.10833 A32 2.08795 0.00001 0.00000 0.00008 0.00008 2.08803 A33 2.08698 -0.00002 -0.00002 -0.00015 -0.00017 2.08681 A34 2.09436 -0.00000 -0.00000 -0.00003 -0.00003 2.09433 A35 2.09115 0.00000 -0.00001 0.00003 0.00002 2.09117 A36 2.09764 0.00000 0.00002 -0.00001 0.00001 2.09765 A37 2.08742 -0.00001 0.00001 -0.00005 -0.00004 2.08738 A38 2.09838 0.00000 0.00001 0.00001 0.00002 2.09840 A39 2.09738 0.00000 -0.00002 0.00003 0.00002 2.09740 A40 2.09854 0.00001 -0.00001 0.00007 0.00006 2.09860 A41 2.09555 -0.00000 -0.00001 0.00001 -0.00000 2.09555 A42 2.08909 -0.00001 0.00002 -0.00008 -0.00006 2.08903 A43 2.10424 0.00001 0.00002 0.00002 0.00003 2.10428 A44 2.10372 0.00001 -0.00000 0.00009 0.00009 2.10381 A45 2.07522 -0.00002 -0.00001 -0.00011 -0.00012 2.07509 A46 1.91208 0.00004 -0.00005 0.00047 0.00043 1.91250 D1 2.80156 -0.00001 -0.00087 -0.00024 -0.00111 2.80045 D2 -0.36882 0.00000 -0.00086 -0.00026 -0.00113 -0.36995 D3 -1.25771 -0.00000 -0.00095 -0.00019 -0.00114 -1.25885 D4 1.85509 0.00000 -0.00095 -0.00022 -0.00116 1.85393 D5 0.71517 -0.00001 -0.00109 -0.00016 -0.00125 0.71392 D6 -2.45522 0.00000 -0.00108 -0.00018 -0.00127 -2.45648 D7 -1.64821 -0.00000 -0.00328 0.00016 -0.00312 -1.65133 D8 1.48321 0.00000 -0.00304 -0.00016 -0.00320 1.48000 D9 2.46809 0.00001 -0.00317 0.00029 -0.00288 2.46521 D10 -0.68368 0.00001 -0.00294 -0.00002 -0.00296 -0.68664 D11 0.44294 0.00000 -0.00306 0.00032 -0.00274 0.44020 D12 -2.70883 0.00001 -0.00282 0.00000 -0.00282 -2.71165 D13 -1.00524 -0.00002 -0.00170 -0.00020 -0.00190 -1.00713 D14 1.20691 0.00002 -0.00161 -0.00027 -0.00188 1.20503 D15 -3.01966 -0.00000 -0.00165 -0.00040 -0.00205 -3.02171 D16 0.04212 0.00000 0.00114 -0.00029 0.00084 0.04296 D17 -3.09338 0.00000 0.00111 -0.00043 0.00068 -3.09270 D18 -3.07038 -0.00001 0.00113 -0.00027 0.00086 -3.06952 D19 0.07731 -0.00000 0.00110 -0.00040 0.00069 0.07800 D20 -3.13515 0.00000 -0.00005 -0.00008 -0.00013 -3.13529 D21 0.02488 -0.00000 0.00000 -0.00045 -0.00045 0.02443 D22 0.00029 0.00000 -0.00002 0.00005 0.00004 0.00033 D23 -3.12286 -0.00000 0.00003 -0.00032 -0.00028 -3.12314 D24 3.13175 -0.00000 0.00002 0.00018 0.00021 3.13196 D25 -0.00579 0.00000 0.00006 0.00032 0.00039 -0.00541 D26 -0.00398 -0.00000 -0.00001 0.00005 0.00005 -0.00393 D27 -3.14153 0.00000 0.00003 0.00019 0.00023 -3.14130 D28 0.00330 -0.00000 0.00003 -0.00016 -0.00013 0.00317 D29 -3.13683 -0.00000 0.00002 -0.00020 -0.00018 -3.13700 D30 3.12673 0.00000 -0.00002 0.00020 0.00018 3.12692 D31 -0.01339 0.00000 -0.00003 0.00016 0.00014 -0.01325 D32 -0.00323 0.00000 -0.00003 0.00017 0.00014 -0.00309 D33 3.13852 0.00000 -0.00004 0.00014 0.00010 3.13862 D34 3.13688 0.00000 -0.00002 0.00020 0.00019 3.13707 D35 -0.00455 0.00000 -0.00003 0.00018 0.00015 -0.00440 D36 -0.00044 -0.00000 0.00000 -0.00006 -0.00006 -0.00049 D37 3.14040 -0.00000 -0.00001 -0.00006 -0.00008 3.14033 D38 3.14100 0.00000 0.00002 -0.00004 -0.00002 3.14098 D39 -0.00135 0.00000 0.00000 -0.00004 -0.00004 -0.00139 D40 0.00407 -0.00000 0.00001 -0.00005 -0.00004 0.00403 D41 3.14154 -0.00000 -0.00003 -0.00019 -0.00022 3.14132 D42 -3.13678 0.00000 0.00003 -0.00005 -0.00002 -3.13679 D43 0.00070 -0.00000 -0.00001 -0.00019 -0.00020 0.00050 D44 3.12547 0.00000 0.00023 -0.00031 -0.00008 3.12539 D45 -0.02020 0.00000 0.00014 -0.00046 -0.00032 -0.02052 D46 -0.00629 -0.00001 0.00001 -0.00001 0.00000 -0.00629 D47 3.13123 -0.00001 -0.00009 -0.00015 -0.00024 3.13099 D48 -3.13037 -0.00001 -0.00028 0.00005 -0.00023 -3.13060 D49 0.01486 -0.00000 -0.00034 0.00000 -0.00033 0.01453 D50 0.00106 0.00000 -0.00004 -0.00027 -0.00031 0.00075 D51 -3.13689 0.00000 -0.00010 -0.00031 -0.00041 -3.13730 D52 0.00639 0.00000 0.00001 0.00020 0.00020 0.00660 D53 3.13817 0.00000 0.00001 -0.00005 -0.00004 3.13813 D54 -3.13112 0.00001 0.00010 0.00034 0.00044 -3.13068 D55 0.00065 0.00000 0.00011 0.00009 0.00020 0.00085 D56 -0.00119 0.00000 0.00001 -0.00011 -0.00010 -0.00129 D57 3.13506 -0.00000 0.00001 -0.00011 -0.00010 3.13496 D58 -3.13293 0.00000 0.00000 0.00014 0.00014 -3.13279 D59 0.00332 0.00000 0.00001 0.00014 0.00015 0.00346 D60 -0.00399 -0.00001 -0.00004 -0.00016 -0.00020 -0.00420 D61 3.13904 -0.00000 0.00001 -0.00007 -0.00006 3.13898 D62 -3.14024 -0.00000 -0.00005 -0.00016 -0.00021 -3.14045 D63 0.00279 -0.00000 0.00000 -0.00007 -0.00007 0.00272 D64 0.00406 0.00001 0.00006 0.00035 0.00041 0.00447 D65 -3.14112 0.00000 0.00011 0.00040 0.00052 -3.14060 D66 -3.13897 0.00000 0.00001 0.00026 0.00027 -3.13869 D67 -0.00096 0.00000 0.00007 0.00031 0.00038 -0.00058 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008017 0.001800 NO RMS Displacement 0.002214 0.001200 NO Predicted change in Energy=-4.453192D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042008 0.242170 -0.004643 2 6 0 -0.007528 -0.041416 1.519700 3 6 0 1.315321 -0.066110 2.210783 4 6 0 2.521113 0.204988 1.552212 5 6 0 3.724930 0.160019 2.245613 6 6 0 3.739613 -0.158977 3.600230 7 6 0 2.544597 -0.430610 4.265170 8 6 0 1.342461 -0.382035 3.576031 9 1 0 0.408731 -0.591174 4.081388 10 1 0 2.554265 -0.680200 5.319144 11 1 0 4.679529 -0.196063 4.137794 12 1 0 4.651583 0.375472 1.728109 13 1 0 2.528726 0.468092 0.503715 14 8 0 -1.044628 -0.208601 2.135741 15 6 0 -1.326520 -0.211689 -0.662435 16 6 0 -1.373914 -1.472981 -1.257664 17 6 0 -2.542332 -1.935031 -1.856225 18 6 0 -3.679465 -1.133289 -1.872866 19 6 0 -3.639473 0.129195 -1.286843 20 6 0 -2.471657 0.585008 -0.683739 21 1 0 -2.465144 1.570647 -0.233526 22 1 0 -4.519812 0.760797 -1.297590 23 1 0 -4.589241 -1.486737 -2.343193 24 1 0 -2.560388 -2.915723 -2.316562 25 1 0 -0.488465 -2.099770 -1.257647 26 8 0 0.263802 1.627335 -0.206656 27 1 0 -0.369774 2.172445 0.276924 28 1 0 0.782122 -0.295463 -0.473084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550881 0.000000 3 C 2.616389 1.492693 0.000000 4 C 2.999127 2.540825 1.400408 0.000000 5 C 4.388647 3.807725 2.420447 1.389966 0.000000 6 C 5.239912 4.287597 2.795779 2.410724 1.391747 7 C 5.037307 3.768609 2.421670 2.786518 2.412601 8 C 3.889424 2.483342 1.401588 2.414469 2.782085 9 H 4.194434 2.652876 2.144005 3.390097 3.864134 10 H 5.994507 4.626727 3.402058 3.869682 3.394557 11 H 6.296407 5.370925 3.879195 3.391879 2.149047 12 H 5.004997 4.682365 3.399796 2.144507 1.083012 13 H 2.630236 2.779282 2.161436 1.081030 2.135421 14 O 2.406176 1.217799 2.365437 3.636766 4.785043 15 C 1.512829 2.555474 3.905880 4.458986 5.840554 16 C 2.507146 3.410300 4.608839 5.087457 6.398270 17 C 3.797391 4.626865 5.908883 6.468044 7.777717 18 C 4.314306 5.117110 6.539338 7.208974 8.570857 19 C 3.820806 4.593127 6.068074 6.783715 8.167842 20 C 2.545959 3.364444 4.810760 5.483761 6.867271 21 H 2.772874 3.422342 4.790150 5.469610 6.815645 22 H 4.689501 5.379720 6.858662 7.616096 8.993943 23 H 5.397709 6.164657 7.590832 8.282104 9.638174 24 H 4.653977 5.430989 6.605927 7.108298 8.353374 25 H 2.693330 3.490241 4.406747 4.718557 5.927241 26 O 1.432833 2.416331 3.133282 3.195643 4.488435 27 H 1.978048 2.564546 3.404480 3.722159 4.969125 28 H 1.089805 2.158535 2.745914 2.715946 4.032233 6 7 8 9 10 6 C 0.000000 7 C 1.394272 0.000000 8 C 2.407629 1.386507 0.000000 9 H 3.393093 2.149762 1.082116 0.000000 10 H 2.152067 1.083167 2.143785 2.478565 0.000000 11 H 1.083417 2.151551 3.389128 4.289406 2.479259 12 H 2.149921 3.394973 3.865090 4.947132 4.290539 13 H 3.383469 3.867359 3.401333 4.291406 4.950514 14 O 5.003614 4.179269 2.793333 2.458487 4.827887 15 C 6.621087 6.270149 5.011694 5.065468 7.145579 16 C 7.174532 6.851494 5.650971 5.697445 7.701526 17 C 8.508237 8.100099 6.856589 6.765350 8.890209 18 C 9.270748 8.769731 7.448127 7.242953 9.528362 19 C 8.855362 8.329523 6.980585 6.762011 9.091567 20 C 7.581938 7.119409 5.798992 5.690911 7.930653 21 H 7.495885 7.024301 5.729184 5.617038 7.816197 22 H 9.646384 9.070261 7.708729 7.419688 9.792866 23 H 10.317802 9.781488 8.452377 8.188834 10.506740 24 H 9.071829 8.692287 7.508293 7.426504 9.458396 25 H 6.726239 6.518211 5.446774 5.620153 7.384279 26 O 5.455690 5.425347 4.416990 4.830125 6.411350 27 H 5.776414 5.583508 4.510125 4.766299 6.489343 28 H 5.035600 5.057236 4.088620 4.579310 6.069467 11 12 13 14 15 11 H 0.000000 12 H 2.476695 0.000000 13 H 4.274762 2.452395 0.000000 14 O 6.064186 5.740568 3.986261 0.000000 15 C 7.688633 6.465074 4.084720 2.812341 0.000000 16 C 8.208878 6.974112 4.701152 3.636245 1.395493 17 C 9.545028 8.362912 6.087688 4.599942 2.423477 18 C 10.338240 9.200529 6.837704 4.885319 2.801934 19 C 9.936714 8.825656 6.431768 4.308295 2.419884 20 C 8.660065 7.523395 5.140773 3.258173 1.395177 21 H 8.560144 7.478252 5.167000 3.285881 2.158043 22 H 10.727855 9.665290 7.280953 4.980402 3.397980 23 H 11.383283 10.268211 7.911492 5.853098 3.885363 24 H 10.073315 8.899655 6.730769 5.426697 3.401524 25 H 7.709932 6.439073 4.335869 3.924400 2.149759 26 O 6.457374 4.956117 2.641657 3.251073 2.473634 27 H 6.783186 5.527122 3.370097 3.095159 2.735298 28 H 6.038200 4.502015 2.141911 3.185989 2.118783 16 17 18 19 20 16 C 0.000000 17 C 1.391749 0.000000 18 C 2.410275 1.391452 0.000000 19 C 2.774991 2.406022 1.392440 0.000000 20 C 2.402030 2.780344 2.413579 1.391149 0.000000 21 H 3.391654 3.863792 3.387223 2.136893 1.083614 22 H 3.858502 3.389689 2.150509 1.083529 2.145380 23 H 3.393654 2.151265 1.083433 2.151551 3.395596 24 H 2.147205 1.083510 2.150877 3.390615 3.863819 25 H 1.084843 2.145647 3.390436 3.859791 3.386805 26 O 3.660422 4.825548 5.093786 4.318193 2.965939 27 H 4.080734 5.112895 5.148158 4.160670 2.803702 28 H 2.578877 3.956419 4.750484 4.515866 3.377378 21 22 23 24 25 21 H 0.000000 22 H 2.451480 0.000000 23 H 4.279028 2.479822 0.000000 24 H 4.947285 4.288876 2.481724 0.000000 25 H 4.292790 4.943298 4.286092 2.465755 0.000000 26 O 2.729667 4.982368 6.149330 5.750403 3.944844 27 H 2.239039 4.657753 6.169160 6.116733 4.541015 28 H 3.752931 5.468638 5.811022 4.629962 2.342104 26 27 28 26 O 0.000000 27 H 0.965616 0.000000 28 H 2.009177 2.824880 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 0.483183 -0.769958 0.132483 2 6 0 -0.479303 0.434340 0.301354 3 6 0 -1.935560 0.224190 0.049787 4 6 0 -2.476130 -1.024070 -0.283039 5 6 0 -3.840134 -1.159104 -0.513824 6 6 0 -4.677896 -0.051796 -0.419046 7 6 0 -4.149628 1.195430 -0.088358 8 6 0 -2.789884 1.331103 0.146356 9 1 0 -2.368440 2.294040 0.403480 10 1 0 -4.799991 2.058530 -0.015304 11 1 0 -5.740324 -0.159160 -0.602115 12 1 0 -4.248958 -2.129653 -0.766441 13 1 0 -1.843636 -1.898353 -0.347911 14 8 0 -0.050657 1.515870 0.661338 15 6 0 1.926036 -0.353650 -0.050588 16 6 0 2.434751 -0.223543 -1.343524 17 6 0 3.751160 0.175850 -1.554513 18 6 0 4.579492 0.443222 -0.468919 19 6 0 4.082200 0.309982 0.824849 20 6 0 2.763886 -0.083152 1.031704 21 1 0 2.399357 -0.178999 2.047653 22 1 0 4.721283 0.513890 1.675747 23 1 0 5.606689 0.748439 -0.628718 24 1 0 4.130601 0.268562 -2.565168 25 1 0 1.798080 -0.440040 -2.194795 26 8 0 0.265775 -1.670145 1.225830 27 1 0 0.409962 -1.206345 2.060404 28 1 0 0.181408 -1.329777 -0.752509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5551972 0.2533082 0.2472751 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 988.7389963760 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= 503 1.00D-06 EigRej= 5.61D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 0.003474 0.000018 -0.000005 Ang= 0.40 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= 15120075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1570 763. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1487 896. Error on total polarization charges = 0.01837 SCF Done: E(RB3LYP) = -691.367976986 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 -0.000025591 0.000030038 0.000024555 2 6 -0.000039824 0.000012968 -0.000011250 3 6 0.000002613 0.000006827 -0.000000176 4 6 -0.000007988 -0.000010997 -0.000010618 5 6 0.000001759 -0.000002193 0.000000992 6 6 0.000008875 0.000004281 -0.000005656 7 6 -0.000002729 -0.000004820 -0.000004287 8 6 0.000002261 -0.000001516 0.000003021 9 1 0.000005030 0.000001463 0.000002213 10 1 0.000001575 -0.000001062 -0.000004943 11 1 0.000000959 -0.000001963 -0.000004487 12 1 -0.000003004 0.000000768 -0.000002958 13 1 -0.000004382 0.000006315 -0.000005076 14 8 0.000000507 0.000007183 0.000005687 15 6 0.000008994 -0.000011696 0.000026455 16 6 0.000011103 0.000016714 -0.000007700 17 6 -0.000006212 0.000011225 -0.000012894 18 6 0.000003332 -0.000006634 0.000001019 19 6 -0.000002228 0.000005228 0.000004965 20 6 0.000008735 -0.000002122 -0.000016951 21 1 0.000005633 0.000002155 -0.000011428 22 1 -0.000000414 -0.000000687 0.000004067 23 1 -0.000000289 0.000002641 0.000002029 24 1 0.000000561 0.000001847 0.000005275 25 1 -0.000004133 0.000002067 0.000009823 26 8 0.000002847 -0.000003152 -0.000007941 27 1 0.000000019 -0.000046542 0.000018505 28 1 0.000031994 -0.000018337 -0.000002243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046542 RMS 0.000011629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153622 RMS 0.000022971 Search for a local minimum. Step number 34 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= 4.95D-08 DEPred=-4.45D-08 R=-1.11D+00 Trust test=-1.11D+00 RLast= 8.85D-03 DXMaxT set to 8.90D-02 ITU= -1 1 1 1 -1 -1 1 1 1 -1 0 1 1 -1 1 0 -1 -1 -1 1 ITU= -1 -1 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00063 0.00132 0.00160 0.00455 0.01349 Eigenvalues --- 0.01619 0.01942 0.01998 0.02074 0.02091 Eigenvalues --- 0.02111 0.02123 0.02133 0.02141 0.02142 Eigenvalues --- 0.02151 0.02152 0.02155 0.02166 0.02190 Eigenvalues --- 0.02256 0.02393 0.03435 0.04565 0.06558 Eigenvalues --- 0.07595 0.12520 0.13483 0.14678 0.15821 Eigenvalues --- 0.15884 0.15993 0.15999 0.16012 0.16032 Eigenvalues --- 0.16052 0.16362 0.17885 0.21550 0.21751 Eigenvalues --- 0.21958 0.22030 0.22214 0.23307 0.23562 Eigenvalues --- 0.24373 0.24987 0.26247 0.27519 0.30966 Eigenvalues --- 0.33127 0.33990 0.34638 0.35092 0.35177 Eigenvalues --- 0.35189 0.35193 0.35199 0.35205 0.35353 Eigenvalues --- 0.35412 0.35684 0.36777 0.37681 0.40649 Eigenvalues --- 0.41612 0.42285 0.42625 0.44605 0.45239 Eigenvalues --- 0.45659 0.46226 0.46512 0.46693 0.46809 Eigenvalues --- 0.48819 0.54422 0.93773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.74727479D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84118 0.12338 0.43564 0.09269 -0.05902 RFO-DIIS coefs: -0.43387 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086675 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93074 -0.00004 0.00001 -0.00013 -0.00012 2.93062 R2 2.85883 -0.00003 -0.00006 -0.00003 -0.00009 2.85874 R3 2.70766 -0.00005 0.00004 -0.00014 -0.00010 2.70756 R4 2.05943 0.00003 0.00000 0.00005 0.00005 2.05949 R5 2.82078 -0.00001 0.00000 0.00000 0.00001 2.82079 R6 2.30131 0.00000 -0.00002 0.00004 0.00002 2.30132 R7 2.64639 -0.00001 0.00001 -0.00001 0.00000 2.64639 R8 2.64862 -0.00000 -0.00002 0.00001 -0.00001 2.64861 R9 2.62665 -0.00001 0.00000 -0.00002 -0.00002 2.62664 R10 2.04285 0.00001 -0.00000 -0.00000 -0.00001 2.04285 R11 2.63002 -0.00001 0.00001 -0.00002 -0.00002 2.63000 R12 2.04660 -0.00000 -0.00000 -0.00001 -0.00001 2.04659 R13 2.63479 0.00001 -0.00001 0.00002 0.00002 2.63481 R14 2.04736 -0.00000 -0.00000 -0.00001 -0.00001 2.04735 R15 2.62012 0.00000 0.00001 -0.00001 -0.00001 2.62011 R16 2.04689 -0.00000 -0.00000 -0.00001 -0.00001 2.04688 R17 2.04490 -0.00000 0.00001 -0.00001 -0.00001 2.04490 R18 2.63710 -0.00002 -0.00003 -0.00003 -0.00006 2.63704 R19 2.63650 -0.00001 0.00005 -0.00002 0.00004 2.63654 R20 2.63002 0.00000 0.00002 0.00003 0.00005 2.63007 R21 2.05006 -0.00000 -0.00000 -0.00001 -0.00002 2.05004 R22 2.62946 -0.00001 -0.00003 -0.00004 -0.00006 2.62940 R23 2.04754 -0.00000 -0.00000 -0.00001 -0.00001 2.04753 R24 2.63133 0.00000 0.00004 -0.00001 0.00002 2.63135 R25 2.04739 -0.00000 0.00000 -0.00001 -0.00001 2.04738 R26 2.62889 -0.00000 -0.00003 -0.00004 -0.00006 2.62883 R27 2.04757 -0.00000 -0.00000 -0.00001 -0.00001 2.04756 R28 2.04773 -0.00000 0.00001 0.00009 0.00009 2.04783 R29 1.82475 -0.00002 -0.00000 -0.00005 -0.00005 1.82470 A1 1.97294 0.00007 0.00008 -0.00013 -0.00005 1.97289 A2 1.88662 -0.00004 0.00002 -0.00000 0.00002 1.88664 A3 1.89174 -0.00002 -0.00005 -0.00010 -0.00016 1.89159 A4 1.99319 -0.00001 -0.00006 0.00002 -0.00004 1.99315 A5 1.88303 -0.00001 0.00005 -0.00000 0.00004 1.88308 A6 1.82856 0.00002 -0.00004 0.00023 0.00019 1.82875 A7 2.06893 -0.00015 -0.00005 -0.00020 -0.00025 2.06868 A8 2.09830 0.00008 0.00006 0.00004 0.00010 2.09840 A9 2.11559 0.00007 -0.00001 0.00016 0.00015 2.11574 A10 2.14377 -0.00008 -0.00000 -0.00009 -0.00009 2.14368 A11 2.06220 0.00008 0.00002 0.00006 0.00008 2.06228 A12 2.07721 0.00001 -0.00002 0.00002 0.00001 2.07721 A13 2.10001 0.00001 0.00001 0.00000 0.00001 2.10002 A14 2.10516 -0.00001 0.00004 -0.00004 0.00001 2.10517 A15 2.07787 0.00000 -0.00005 0.00003 -0.00002 2.07785 A16 2.09683 -0.00000 0.00000 -0.00001 -0.00001 2.09682 A17 2.09004 -0.00000 -0.00002 0.00001 -0.00001 2.09003 A18 2.09631 0.00001 0.00002 0.00000 0.00002 2.09633 A19 2.09416 -0.00000 -0.00001 0.00001 -0.00000 2.09416 A20 2.09432 -0.00000 0.00001 -0.00002 -0.00001 2.09431 A21 2.09470 0.00000 -0.00000 0.00002 0.00001 2.09472 A22 2.09353 0.00001 0.00001 0.00001 0.00001 2.09355 A23 2.09589 -0.00000 0.00001 -0.00001 -0.00001 2.09589 A24 2.09376 -0.00000 -0.00001 0.00000 -0.00001 2.09375 A25 2.10462 -0.00002 0.00001 -0.00003 -0.00002 2.10460 A26 2.07345 0.00001 0.00003 -0.00007 -0.00004 2.07341 A27 2.10510 0.00000 -0.00004 0.00010 0.00006 2.10516 A28 2.07768 -0.00001 0.00006 -0.00006 0.00000 2.07768 A29 2.13203 0.00001 -0.00006 0.00009 0.00003 2.13207 A30 2.07343 0.00000 -0.00000 -0.00003 -0.00003 2.07339 A31 2.10833 -0.00000 -0.00000 0.00003 0.00002 2.10836 A32 2.08803 -0.00000 -0.00001 -0.00001 -0.00002 2.08801 A33 2.08681 0.00000 0.00002 -0.00001 0.00000 2.08681 A34 2.09433 0.00000 0.00001 -0.00001 -0.00001 2.09432 A35 2.09117 -0.00000 -0.00001 0.00002 0.00001 2.09117 A36 2.09765 0.00000 0.00001 -0.00000 0.00000 2.09765 A37 2.08738 -0.00000 0.00001 -0.00001 -0.00000 2.08737 A38 2.09840 0.00000 0.00000 0.00001 0.00001 2.09840 A39 2.09740 0.00000 -0.00001 0.00001 -0.00000 2.09739 A40 2.09860 -0.00000 -0.00002 0.00002 0.00000 2.09860 A41 2.09555 0.00000 -0.00001 0.00001 0.00000 2.09556 A42 2.08903 0.00000 0.00002 -0.00003 -0.00001 2.08903 A43 2.10428 0.00000 0.00001 0.00001 0.00002 2.10430 A44 2.10381 -0.00000 -0.00002 0.00026 0.00024 2.10404 A45 2.07509 0.00000 0.00001 -0.00027 -0.00026 2.07484 A46 1.91250 -0.00008 -0.00008 -0.00023 -0.00031 1.91219 D1 2.80045 -0.00000 0.00042 -0.00035 0.00007 2.80052 D2 -0.36995 -0.00000 0.00047 -0.00038 0.00010 -0.36986 D3 -1.25885 -0.00000 0.00041 -0.00042 -0.00000 -1.25886 D4 1.85393 0.00000 0.00047 -0.00044 0.00002 1.85395 D5 0.71392 -0.00001 0.00035 -0.00020 0.00015 0.71407 D6 -2.45648 -0.00001 0.00040 -0.00023 0.00017 -2.45631 D7 -1.65133 -0.00000 -0.00106 0.00013 -0.00093 -1.65226 D8 1.48000 0.00001 -0.00093 0.00012 -0.00081 1.47919 D9 2.46521 0.00001 -0.00111 0.00022 -0.00088 2.46433 D10 -0.68664 0.00002 -0.00098 0.00022 -0.00076 -0.68740 D11 0.44020 0.00000 -0.00104 -0.00008 -0.00112 0.43908 D12 -2.71165 0.00001 -0.00092 -0.00008 -0.00100 -2.71265 D13 -1.00713 -0.00002 -0.00065 -0.00022 -0.00087 -1.00800 D14 1.20503 0.00003 -0.00057 -0.00038 -0.00095 1.20408 D15 -3.02171 0.00002 -0.00057 -0.00022 -0.00079 -3.02250 D16 0.04296 0.00000 -0.00016 -0.00067 -0.00082 0.04214 D17 -3.09270 0.00001 -0.00012 -0.00042 -0.00054 -3.09323 D18 -3.06952 0.00000 -0.00021 -0.00064 -0.00085 -3.07037 D19 0.07800 0.00001 -0.00017 -0.00039 -0.00056 0.07744 D20 -3.13529 0.00000 0.00004 0.00025 0.00030 -3.13499 D21 0.02443 0.00001 0.00008 0.00036 0.00044 0.02487 D22 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D23 -3.12314 0.00000 0.00003 0.00011 0.00015 -3.12299 D24 3.13196 -0.00001 -0.00003 -0.00026 -0.00029 3.13167 D25 -0.00541 -0.00000 -0.00006 -0.00022 -0.00028 -0.00569 D26 -0.00393 -0.00000 0.00001 -0.00002 -0.00001 -0.00394 D27 -3.14130 0.00000 -0.00002 0.00002 -0.00000 -3.14130 D28 0.00317 0.00000 -0.00000 0.00003 0.00002 0.00319 D29 -3.13700 0.00000 0.00001 0.00001 0.00002 -3.13698 D30 3.12692 -0.00000 -0.00003 -0.00008 -0.00012 3.12680 D31 -0.01325 -0.00000 -0.00002 -0.00010 -0.00012 -0.01337 D32 -0.00309 -0.00000 -0.00001 -0.00004 -0.00005 -0.00314 D33 3.13862 -0.00000 -0.00001 -0.00006 -0.00006 3.13855 D34 3.13707 -0.00000 -0.00002 -0.00002 -0.00005 3.13702 D35 -0.00440 -0.00000 -0.00002 -0.00004 -0.00006 -0.00447 D36 -0.00049 -0.00000 0.00002 0.00002 0.00004 -0.00046 D37 3.14033 -0.00000 0.00001 0.00004 0.00005 3.14038 D38 3.14098 -0.00000 0.00002 0.00004 0.00006 3.14104 D39 -0.00139 -0.00000 0.00001 0.00005 0.00007 -0.00132 D40 0.00403 0.00000 -0.00002 0.00001 -0.00001 0.00402 D41 3.14132 0.00000 0.00001 -0.00003 -0.00002 3.14130 D42 -3.13679 0.00000 -0.00001 -0.00001 -0.00002 -3.13682 D43 0.00050 -0.00000 0.00002 -0.00005 -0.00003 0.00047 D44 3.12539 0.00001 0.00011 -0.00013 -0.00002 3.12537 D45 -0.02052 0.00001 0.00011 -0.00005 0.00006 -0.02046 D46 -0.00629 -0.00000 -0.00001 -0.00013 -0.00014 -0.00643 D47 3.13099 -0.00000 -0.00001 -0.00004 -0.00005 3.13093 D48 -3.13060 -0.00000 -0.00009 0.00008 -0.00001 -3.13061 D49 0.01453 -0.00000 -0.00010 -0.00005 -0.00015 0.01438 D50 0.00075 0.00001 0.00004 0.00007 0.00011 0.00087 D51 -3.13730 0.00001 0.00002 -0.00005 -0.00003 -3.13733 D52 0.00660 -0.00000 -0.00002 0.00011 0.00009 0.00669 D53 3.13813 0.00000 0.00003 0.00003 0.00006 3.13818 D54 -3.13068 -0.00000 -0.00003 0.00003 0.00000 -3.13068 D55 0.00085 -0.00000 0.00003 -0.00006 -0.00003 0.00082 D56 -0.00129 0.00000 0.00003 -0.00004 -0.00000 -0.00129 D57 3.13496 0.00000 0.00003 -0.00012 -0.00009 3.13487 D58 -3.13279 -0.00000 -0.00002 0.00005 0.00003 -3.13276 D59 0.00346 -0.00000 -0.00002 -0.00003 -0.00006 0.00340 D60 -0.00420 -0.00000 -0.00001 -0.00002 -0.00003 -0.00422 D61 3.13898 -0.00000 0.00000 0.00006 0.00006 3.13904 D62 -3.14045 0.00000 -0.00000 0.00006 0.00006 -3.14039 D63 0.00272 -0.00000 0.00001 0.00014 0.00015 0.00287 D64 0.00447 -0.00001 -0.00003 0.00000 -0.00003 0.00444 D65 -3.14060 -0.00001 -0.00002 0.00013 0.00011 -3.14049 D66 -3.13869 -0.00000 -0.00004 -0.00008 -0.00011 -3.13881 D67 -0.00058 -0.00001 -0.00002 0.00005 0.00003 -0.00055 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003277 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-1.378272D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041972 0.242113 -0.004335 2 6 0 -0.007809 -0.041335 1.519976 3 6 0 1.315071 -0.065921 2.211009 4 6 0 2.520861 0.204221 1.552039 5 6 0 3.724795 0.159093 2.245211 6 6 0 3.739605 -0.159140 3.599996 7 6 0 2.544581 -0.429792 4.265344 8 6 0 1.342324 -0.381051 3.576436 9 1 0 0.408574 -0.589440 4.082058 10 1 0 2.554345 -0.678742 5.319462 11 1 0 4.679619 -0.196410 4.137367 12 1 0 4.651429 0.373827 1.727382 13 1 0 2.528386 0.466833 0.503421 14 8 0 -1.044981 -0.208495 2.135921 15 6 0 -1.326379 -0.211698 -0.662252 16 6 0 -1.373440 -1.472567 -1.258330 17 6 0 -2.541801 -1.934631 -1.857049 18 6 0 -3.679156 -1.133250 -1.873068 19 6 0 -3.639483 0.128898 -1.286268 20 6 0 -2.471774 0.584677 -0.683007 21 1 0 -2.465809 1.570081 -0.232151 22 1 0 -4.520024 0.760215 -1.296473 23 1 0 -4.588853 -1.486648 -2.343575 24 1 0 -2.559597 -2.915030 -2.318007 25 1 0 -0.487798 -2.099067 -1.258794 26 8 0 0.263885 1.627205 -0.206417 27 1 0 -0.370374 2.172120 0.276433 28 1 0 0.782221 -0.295768 -0.472445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550817 0.000000 3 C 2.616142 1.492697 0.000000 4 C 2.998641 2.540767 1.400410 0.000000 5 C 4.388152 3.807686 2.420448 1.389958 0.000000 6 C 5.239516 4.287595 2.795771 2.410705 1.391738 7 C 5.037050 3.768639 2.421650 2.786496 2.412598 8 C 3.889284 2.483404 1.401585 2.414472 2.782100 9 H 4.194411 2.652934 2.143976 3.390081 3.864147 10 H 5.994302 4.626772 3.402033 3.869655 3.394546 11 H 6.295985 5.370919 3.879184 3.391853 2.149029 12 H 5.004419 4.682294 3.399788 2.144489 1.083009 13 H 2.629649 2.779191 2.161439 1.081028 2.135400 14 O 2.406195 1.217809 2.365547 3.636823 4.785168 15 C 1.512780 2.555342 3.905655 4.458400 5.839965 16 C 2.507078 3.410624 4.609020 5.086784 6.397587 17 C 3.797356 4.627093 5.909031 6.467388 7.777046 18 C 4.314267 5.117013 6.539204 7.208356 8.570232 19 C 3.820766 4.592716 6.067661 6.783177 8.167303 20 C 2.545954 3.363948 4.810281 5.483300 6.866808 21 H 2.773154 3.421750 4.789633 5.469532 6.815555 22 H 4.689456 5.379122 6.858080 7.615589 8.993437 23 H 5.397665 6.164570 7.590719 8.281477 9.637539 24 H 4.653930 5.431377 6.606245 7.107604 8.352651 25 H 2.693243 3.490876 4.407217 4.717833 5.926490 26 O 1.432781 2.416252 3.132989 3.195464 4.488177 27 H 1.977777 2.564612 3.404723 3.722773 4.969786 28 H 1.089833 2.158385 2.745485 2.715031 4.031290 6 7 8 9 10 6 C 0.000000 7 C 1.394282 0.000000 8 C 2.407645 1.386504 0.000000 9 H 3.393126 2.149792 1.082113 0.000000 10 H 2.152067 1.083160 2.143771 2.478604 0.000000 11 H 1.083413 2.151565 3.389141 4.289447 2.479271 12 H 2.149921 3.394977 3.865103 4.947141 4.290537 13 H 3.383440 3.867333 3.401334 4.291382 4.950482 14 O 5.003820 4.179518 2.793579 2.458738 4.828169 15 C 6.620704 6.270017 5.011700 5.065692 7.145562 16 C 7.174374 6.851952 5.651703 5.698704 7.702273 17 C 8.508100 8.100588 6.857317 6.766628 8.891023 18 C 9.270455 8.769827 7.448366 7.243535 9.528673 19 C 8.854912 8.329176 6.980282 6.761782 9.091285 20 C 7.581464 7.118929 5.798519 5.690413 7.930179 21 H 7.495513 7.023601 5.728362 5.615871 7.815341 22 H 9.645832 9.069651 7.708103 7.418979 9.792236 23 H 10.317534 9.781648 8.452676 8.189507 10.507146 24 H 9.071804 8.693075 7.509361 7.428273 9.459616 25 H 6.726224 6.519042 5.447970 5.622025 7.385487 26 O 5.455313 5.424893 4.416571 4.829645 6.410846 27 H 5.776917 5.583756 4.510215 4.766105 6.489495 28 H 5.034835 5.056731 4.088328 4.579231 6.069043 11 12 13 14 15 11 H 0.000000 12 H 2.476690 0.000000 13 H 4.274724 2.452355 0.000000 14 O 6.064403 5.740653 3.986236 0.000000 15 C 7.688212 6.464317 4.083921 2.812289 0.000000 16 C 8.208633 6.972998 4.699924 3.636853 1.395462 17 C 9.544808 8.361800 6.086513 4.600416 2.423487 18 C 10.337898 9.199629 6.836779 4.885288 2.801944 19 C 9.936252 8.825038 6.431158 4.307743 2.419886 20 C 8.659592 7.522929 5.140340 3.257486 1.395196 21 H 8.559809 7.478360 5.167224 3.284791 2.158245 22 H 10.727310 9.664810 7.280506 4.979523 3.397972 23 H 11.382965 10.267272 7.910535 5.853083 3.885367 24 H 10.073182 8.898351 6.729415 5.427418 3.401522 25 H 7.709790 6.437710 4.334352 3.925406 2.149708 26 O 6.456992 4.955914 2.641647 3.251073 2.473517 27 H 6.783744 5.527895 3.370807 3.095177 2.734532 28 H 6.037380 4.500930 2.140787 3.185884 2.118794 16 17 18 19 20 16 C 0.000000 17 C 1.391774 0.000000 18 C 2.410262 1.391418 0.000000 19 C 2.774962 2.406002 1.392453 0.000000 20 C 2.401996 2.780322 2.413563 1.391115 0.000000 21 H 3.391757 3.863816 3.387155 2.136745 1.083664 22 H 3.858465 3.389661 2.150518 1.083521 2.145339 23 H 3.393646 2.151235 1.083427 2.151556 3.395570 24 H 2.147227 1.083504 2.150843 3.390595 3.863791 25 H 1.084835 2.145665 3.390414 3.859754 3.386765 26 O 3.660046 4.825260 5.093663 4.318249 2.966114 27 H 4.079875 5.111971 5.147219 4.159791 2.802924 28 H 2.578632 3.956276 4.750474 4.515984 3.377573 21 22 23 24 25 21 H 0.000000 22 H 2.451217 0.000000 23 H 4.278904 2.479829 0.000000 24 H 4.947303 4.288849 2.481694 0.000000 25 H 4.292921 4.943254 4.286077 2.465782 0.000000 26 O 2.730412 4.982537 6.149193 5.750022 3.944316 27 H 2.238740 4.656941 6.168191 6.115792 4.540237 28 H 3.753509 5.468813 5.811003 4.629727 2.341619 26 27 28 26 O 0.000000 27 H 0.965589 0.000000 28 H 2.009295 2.824848 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 0.483015 -0.769251 0.135307 2 6 0 -0.479263 0.435715 0.299967 3 6 0 -1.935508 0.224496 0.049208 4 6 0 -2.475698 -1.024879 -0.280041 5 6 0 -3.839626 -1.160968 -0.510610 6 6 0 -4.677693 -0.053618 -0.419205 7 6 0 -4.149804 1.194714 -0.092064 8 6 0 -2.790135 1.331456 0.142441 9 1 0 -2.368941 2.295230 0.396811 10 1 0 -4.800413 2.057835 -0.021592 11 1 0 -5.740053 -0.161805 -0.602159 12 1 0 -4.248135 -2.132371 -0.760421 13 1 0 -1.842989 -1.899203 -0.342151 14 8 0 -0.050550 1.518529 0.656023 15 6 0 1.925851 -0.353732 -0.049277 16 6 0 2.434835 -0.229310 -1.342632 17 6 0 3.751293 0.169216 -1.555125 18 6 0 4.579398 0.441309 -0.470574 19 6 0 4.081863 0.313661 0.823678 20 6 0 2.763545 -0.078573 1.031986 21 1 0 2.399033 -0.169854 2.048415 22 1 0 4.720756 0.521326 1.673801 23 1 0 5.606635 0.745781 -0.631496 24 1 0 4.130920 0.257530 -2.566097 25 1 0 1.798324 -0.449517 -2.193060 26 8 0 0.265626 -1.665486 1.231831 27 1 0 0.410778 -1.198706 2.064543 28 1 0 0.181044 -1.332003 -0.747790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5551845 0.2533202 0.2472957 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 988.7564984896 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= 503 1.00D-06 EigRej= 5.61D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001827 0.000010 -0.000010 Ang= 0.21 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= 15052800. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 152. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1516 734. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 152. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2010 347. Error on total polarization charges = 0.01837 SCF Done: E(RB3LYP) = -691.367976850 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035585 -0.000017674 0.000011566 2 6 -0.000032159 0.000026901 0.000009331 3 6 -0.000004506 -0.000011542 0.000003267 4 6 -0.000008856 0.000007637 -0.000002958 5 6 0.000002551 -0.000002164 -0.000002639 6 6 0.000001371 -0.000000154 0.000000050 7 6 0.000001983 -0.000001504 -0.000001207 8 6 0.000000571 0.000001423 -0.000008316 9 1 0.000004870 -0.000001525 0.000008577 10 1 0.000002498 -0.000002749 -0.000000697 11 1 0.000001711 -0.000000675 -0.000000630 12 1 -0.000000159 0.000000163 -0.000002518 13 1 0.000001310 0.000000124 -0.000003874 14 8 0.000025898 0.000017275 0.000007784 15 6 -0.000002314 0.000001596 0.000000624 16 6 -0.000005711 -0.000007061 -0.000010172 17 6 0.000017322 0.000010664 -0.000011410 18 6 -0.000006803 0.000007722 -0.000006206 19 6 -0.000012157 -0.000016264 -0.000002044 20 6 -0.000003896 0.000031898 0.000008400 21 1 0.000034372 -0.000029996 -0.000018937 22 1 -0.000003705 0.000002873 0.000000320 23 1 -0.000004984 -0.000000504 0.000003965 24 1 0.000002257 -0.000001750 0.000003752 25 1 -0.000000797 -0.000001671 0.000010351 26 8 0.000015994 -0.000004931 -0.000012432 27 1 -0.000001684 -0.000010682 0.000027710 28 1 0.000010607 0.000002569 -0.000011656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035585 RMS 0.000011827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084533 RMS 0.000016954 Search for a local minimum. Step number 35 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= 1.36D-07 DEPred=-1.38D-08 R=-9.86D+00 Trust test=-9.86D+00 RLast= 3.26D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 1 -1 -1 1 1 1 -1 0 1 1 -1 1 0 -1 -1 -1 ITU= 1 -1 -1 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00039 0.00117 0.00189 0.00702 0.01308 Eigenvalues --- 0.01717 0.01946 0.02020 0.02060 0.02092 Eigenvalues --- 0.02109 0.02121 0.02133 0.02138 0.02146 Eigenvalues --- 0.02151 0.02154 0.02163 0.02167 0.02192 Eigenvalues --- 0.02306 0.02603 0.03346 0.04829 0.06585 Eigenvalues --- 0.07934 0.13507 0.14389 0.14819 0.15808 Eigenvalues --- 0.15982 0.15993 0.16007 0.16019 0.16041 Eigenvalues --- 0.16214 0.17271 0.17790 0.21443 0.21588 Eigenvalues --- 0.21929 0.22023 0.22171 0.23150 0.23574 Eigenvalues --- 0.24258 0.24791 0.25796 0.27121 0.31373 Eigenvalues --- 0.33108 0.34055 0.34886 0.35146 0.35171 Eigenvalues --- 0.35187 0.35192 0.35200 0.35216 0.35332 Eigenvalues --- 0.35429 0.35981 0.36599 0.37948 0.40896 Eigenvalues --- 0.41660 0.42277 0.42786 0.45019 0.45612 Eigenvalues --- 0.45869 0.46227 0.46499 0.46630 0.47607 Eigenvalues --- 0.49208 0.54946 0.93855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.45320763D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54783 -0.04907 0.24181 0.14515 0.13376 RFO-DIIS coefs: -0.01947 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00395756 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93062 0.00000 0.00002 0.00010 0.00013 2.93075 R2 2.85874 -0.00000 0.00006 0.00002 0.00009 2.85882 R3 2.70756 -0.00001 -0.00030 0.00012 -0.00017 2.70739 R4 2.05949 0.00001 0.00006 -0.00000 0.00006 2.05954 R5 2.82079 -0.00000 -0.00005 -0.00001 -0.00006 2.82073 R6 2.30132 -0.00002 -0.00001 -0.00002 -0.00003 2.30130 R7 2.64639 0.00000 0.00001 0.00001 0.00002 2.64641 R8 2.64861 0.00000 -0.00002 -0.00000 -0.00002 2.64859 R9 2.62664 -0.00000 -0.00002 0.00003 0.00000 2.62664 R10 2.04285 0.00000 -0.00000 0.00002 0.00001 2.04286 R11 2.63000 -0.00000 -0.00000 0.00003 0.00003 2.63003 R12 2.04659 0.00000 -0.00000 0.00001 0.00001 2.04660 R13 2.63481 0.00000 -0.00000 -0.00000 -0.00001 2.63480 R14 2.04735 0.00000 -0.00000 0.00001 0.00001 2.04736 R15 2.62011 0.00001 0.00001 0.00001 0.00002 2.62013 R16 2.04688 0.00000 -0.00001 0.00002 0.00001 2.04689 R17 2.04490 0.00000 -0.00001 0.00003 0.00002 2.04491 R18 2.63704 -0.00000 0.00003 0.00003 0.00006 2.63710 R19 2.63654 -0.00002 -0.00015 0.00007 -0.00008 2.63646 R20 2.63007 -0.00001 -0.00011 0.00002 -0.00009 2.62998 R21 2.05004 0.00000 -0.00002 0.00004 0.00002 2.05006 R22 2.62940 0.00001 0.00010 -0.00001 0.00009 2.62949 R23 2.04753 0.00000 -0.00000 0.00001 0.00001 2.04754 R24 2.63135 0.00000 -0.00009 0.00004 -0.00004 2.63131 R25 2.04738 0.00000 -0.00001 0.00002 0.00001 2.04739 R26 2.62883 0.00002 0.00011 0.00002 0.00013 2.62895 R27 2.04756 0.00000 0.00000 0.00001 0.00001 2.04757 R28 2.04783 -0.00004 -0.00006 -0.00002 -0.00008 2.04775 R29 1.82470 0.00001 -0.00003 0.00005 0.00002 1.82472 A1 1.97289 0.00008 -0.00031 0.00030 -0.00001 1.97288 A2 1.88664 -0.00006 0.00026 -0.00012 0.00014 1.88678 A3 1.89159 -0.00001 -0.00008 0.00002 -0.00006 1.89153 A4 1.99315 0.00000 0.00011 -0.00009 0.00002 1.99317 A5 1.88308 -0.00003 0.00000 0.00005 0.00005 1.88313 A6 1.82875 0.00001 0.00003 -0.00019 -0.00016 1.82858 A7 2.06868 -0.00008 -0.00013 0.00005 -0.00008 2.06860 A8 2.09840 0.00006 -0.00006 0.00012 0.00007 2.09847 A9 2.11574 0.00002 0.00019 -0.00018 0.00001 2.11575 A10 2.14368 -0.00005 -0.00018 0.00007 -0.00010 2.14357 A11 2.06228 0.00005 0.00013 -0.00005 0.00008 2.06236 A12 2.07721 -0.00000 0.00005 -0.00002 0.00002 2.07724 A13 2.10002 0.00001 -0.00001 -0.00000 -0.00001 2.10001 A14 2.10517 -0.00000 -0.00009 0.00008 -0.00001 2.10516 A15 2.07785 -0.00000 0.00010 -0.00008 0.00002 2.07788 A16 2.09682 -0.00000 -0.00002 0.00002 -0.00001 2.09682 A17 2.09003 -0.00000 0.00002 -0.00004 -0.00001 2.09002 A18 2.09633 0.00000 0.00000 0.00002 0.00002 2.09635 A19 2.09416 -0.00000 0.00003 -0.00002 0.00000 2.09416 A20 2.09431 -0.00000 -0.00002 0.00003 0.00001 2.09432 A21 2.09472 0.00000 -0.00001 -0.00001 -0.00002 2.09470 A22 2.09355 0.00000 0.00001 -0.00000 0.00000 2.09355 A23 2.09589 -0.00000 -0.00002 0.00002 -0.00000 2.09588 A24 2.09375 -0.00000 0.00001 -0.00001 0.00000 2.09375 A25 2.10460 -0.00001 -0.00005 0.00004 -0.00002 2.10459 A26 2.07341 0.00001 0.00006 0.00002 0.00008 2.07349 A27 2.10516 -0.00001 -0.00001 -0.00005 -0.00006 2.10510 A28 2.07768 -0.00001 -0.00015 0.00008 -0.00008 2.07760 A29 2.13207 0.00000 0.00005 -0.00004 0.00001 2.13208 A30 2.07339 0.00000 0.00010 -0.00004 0.00007 2.07346 A31 2.10836 0.00000 -0.00007 0.00003 -0.00004 2.10831 A32 2.08801 -0.00000 -0.00002 0.00003 0.00001 2.08801 A33 2.08681 0.00000 0.00009 -0.00006 0.00004 2.08685 A34 2.09432 0.00000 0.00002 0.00000 0.00003 2.09435 A35 2.09117 -0.00001 -0.00001 -0.00001 -0.00002 2.09115 A36 2.09765 0.00000 -0.00001 0.00001 -0.00000 2.09765 A37 2.08737 -0.00000 0.00000 -0.00001 -0.00000 2.08737 A38 2.09840 0.00000 -0.00001 -0.00000 -0.00001 2.09839 A39 2.09739 0.00000 0.00000 0.00001 0.00001 2.09741 A40 2.09860 -0.00000 -0.00002 0.00001 -0.00001 2.09859 A41 2.09556 0.00000 0.00000 -0.00001 -0.00000 2.09555 A42 2.08903 0.00000 0.00001 -0.00000 0.00001 2.08904 A43 2.10430 0.00000 -0.00004 0.00000 -0.00004 2.10426 A44 2.10404 -0.00003 -0.00018 -0.00007 -0.00026 2.10379 A45 2.07484 0.00003 0.00022 0.00007 0.00029 2.07513 A46 1.91219 -0.00004 0.00005 0.00001 0.00007 1.91226 D1 2.80052 -0.00001 0.00013 0.00000 0.00013 2.80066 D2 -0.36986 -0.00001 0.00023 -0.00005 0.00019 -0.36967 D3 -1.25886 0.00001 0.00025 0.00002 0.00027 -1.25859 D4 1.85395 0.00001 0.00035 -0.00003 0.00032 1.85427 D5 0.71407 -0.00001 0.00038 -0.00026 0.00012 0.71419 D6 -2.45631 -0.00001 0.00048 -0.00031 0.00017 -2.45614 D7 -1.65226 -0.00001 0.00610 -0.00028 0.00582 -1.64644 D8 1.47919 -0.00000 0.00585 0.00017 0.00602 1.48521 D9 2.46433 0.00000 0.00591 -0.00029 0.00562 2.46995 D10 -0.68740 0.00001 0.00566 0.00016 0.00582 -0.68158 D11 0.43908 0.00001 0.00581 -0.00003 0.00578 0.44486 D12 -2.71265 0.00002 0.00556 0.00042 0.00598 -2.70668 D13 -1.00800 -0.00002 0.00276 -0.00009 0.00267 -1.00533 D14 1.20408 0.00004 0.00264 0.00015 0.00279 1.20687 D15 -3.02250 0.00001 0.00272 0.00004 0.00276 -3.01975 D16 0.04214 0.00001 0.00063 -0.00016 0.00047 0.04261 D17 -3.09323 0.00001 0.00051 -0.00030 0.00021 -3.09303 D18 -3.07037 0.00001 0.00053 -0.00011 0.00042 -3.06995 D19 0.07744 0.00001 0.00041 -0.00025 0.00015 0.07760 D20 -3.13499 0.00000 -0.00017 -0.00001 -0.00018 -3.13517 D21 0.02487 0.00000 -0.00007 -0.00011 -0.00018 0.02469 D22 0.00033 0.00000 -0.00004 0.00013 0.00009 0.00042 D23 -3.12299 0.00000 0.00005 0.00003 0.00009 -3.12291 D24 3.13167 -0.00000 0.00002 0.00012 0.00013 3.13181 D25 -0.00569 -0.00000 -0.00003 0.00008 0.00005 -0.00564 D26 -0.00394 -0.00000 -0.00010 -0.00002 -0.00012 -0.00406 D27 -3.14130 0.00000 -0.00015 -0.00005 -0.00020 -3.14151 D28 0.00319 0.00000 0.00013 -0.00013 0.00000 0.00319 D29 -3.13698 0.00000 0.00013 -0.00012 0.00001 -3.13697 D30 3.12680 0.00000 0.00003 -0.00003 0.00000 3.12680 D31 -0.01337 0.00000 0.00004 -0.00002 0.00001 -0.01336 D32 -0.00314 -0.00000 -0.00008 0.00002 -0.00006 -0.00320 D33 3.13855 -0.00000 -0.00004 0.00006 0.00002 3.13857 D34 3.13702 -0.00000 -0.00008 0.00001 -0.00007 3.13695 D35 -0.00447 -0.00000 -0.00005 0.00005 0.00001 -0.00446 D36 -0.00046 -0.00000 -0.00006 0.00009 0.00003 -0.00042 D37 3.14038 -0.00000 -0.00003 0.00007 0.00004 3.14042 D38 3.14104 -0.00000 -0.00010 0.00005 -0.00005 3.14098 D39 -0.00132 -0.00000 -0.00006 0.00002 -0.00004 -0.00136 D40 0.00402 0.00000 0.00015 -0.00009 0.00006 0.00408 D41 3.14130 -0.00000 0.00020 -0.00006 0.00015 3.14145 D42 -3.13682 0.00000 0.00012 -0.00007 0.00005 -3.13677 D43 0.00047 -0.00000 0.00017 -0.00003 0.00014 0.00060 D44 3.12537 0.00001 -0.00016 0.00027 0.00011 3.12548 D45 -0.02046 0.00001 0.00003 0.00016 0.00019 -0.02027 D46 -0.00643 0.00000 0.00008 -0.00017 -0.00008 -0.00651 D47 3.13093 0.00000 0.00027 -0.00027 -0.00000 3.13093 D48 -3.13061 -0.00001 0.00037 -0.00029 0.00008 -3.13053 D49 0.01438 -0.00000 0.00059 -0.00022 0.00037 0.01475 D50 0.00087 0.00000 0.00012 0.00016 0.00028 0.00114 D51 -3.13733 0.00001 0.00034 0.00023 0.00057 -3.13676 D52 0.00669 -0.00000 -0.00016 0.00001 -0.00015 0.00654 D53 3.13818 0.00000 -0.00005 0.00010 0.00005 3.13824 D54 -3.13068 -0.00000 -0.00035 0.00012 -0.00023 -3.13090 D55 0.00082 0.00000 -0.00024 0.00021 -0.00003 0.00080 D56 -0.00129 0.00000 0.00004 0.00015 0.00018 -0.00111 D57 3.13487 0.00000 0.00008 0.00008 0.00016 3.13503 D58 -3.13276 -0.00000 -0.00008 0.00006 -0.00002 -3.13277 D59 0.00340 -0.00000 -0.00003 -0.00001 -0.00004 0.00336 D60 -0.00422 0.00000 0.00017 -0.00016 0.00001 -0.00421 D61 3.13904 -0.00000 0.00001 -0.00017 -0.00017 3.13887 D62 -3.14039 0.00000 0.00012 -0.00009 0.00003 -3.14035 D63 0.00287 -0.00000 -0.00004 -0.00011 -0.00014 0.00273 D64 0.00444 -0.00001 -0.00025 0.00000 -0.00024 0.00420 D65 -3.14049 -0.00001 -0.00046 -0.00007 -0.00053 -3.14102 D66 -3.13881 -0.00000 -0.00009 0.00002 -0.00007 -3.13888 D67 -0.00055 -0.00001 -0.00030 -0.00006 -0.00036 -0.00091 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.015744 0.001800 NO RMS Displacement 0.003957 0.001200 NO Predicted change in Energy=-2.486906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042691 0.243046 -0.003663 2 6 0 -0.007939 -0.042764 1.520262 3 6 0 1.315109 -0.066879 2.210921 4 6 0 2.520301 0.206264 1.552075 5 6 0 3.724504 0.161674 2.244818 6 6 0 3.740175 -0.159002 3.599031 7 6 0 2.545746 -0.432575 4.264245 8 6 0 1.343202 -0.384343 3.575779 9 1 0 0.409920 -0.594870 4.081398 10 1 0 2.556188 -0.683390 5.317920 11 1 0 4.680394 -0.195832 4.136084 12 1 0 4.650661 0.378746 1.727101 13 1 0 2.527105 0.470791 0.503928 14 8 0 -1.044755 -0.212152 2.136169 15 6 0 -1.326803 -0.211070 -0.662050 16 6 0 -1.374745 -1.473920 -1.253917 17 6 0 -2.542776 -1.936225 -1.852985 18 6 0 -3.678990 -1.133244 -1.873479 19 6 0 -3.638380 0.130830 -1.290961 20 6 0 -2.470862 0.587010 -0.687482 21 1 0 -2.463691 1.574066 -0.240370 22 1 0 -4.517954 0.763437 -1.304805 23 1 0 -4.588476 -1.486953 -2.344175 24 1 0 -2.561295 -2.918186 -2.310594 25 1 0 -0.490052 -2.101772 -1.250698 26 8 0 0.261846 1.628611 -0.203829 27 1 0 -0.371307 2.172284 0.281887 28 1 0 0.782012 -0.293284 -0.472725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550884 0.000000 3 C 2.616114 1.492664 0.000000 4 C 2.998433 2.540674 1.400419 0.000000 5 C 4.387943 3.807612 2.420448 1.389959 0.000000 6 C 5.239381 4.287557 2.795761 2.410713 1.391751 7 C 5.037013 3.768647 2.421640 2.786508 2.412610 8 C 3.889308 2.483427 1.401574 2.414489 2.782120 9 H 4.194601 2.653082 2.144021 3.390132 3.864175 10 H 5.994305 4.626808 3.402030 3.869671 3.394562 11 H 6.295844 5.370887 3.879179 3.391871 2.149052 12 H 5.004149 4.682201 3.399790 2.144485 1.083013 13 H 2.629328 2.779051 2.161446 1.081034 2.135419 14 O 2.406287 1.217794 2.365513 3.636738 4.785121 15 C 1.512825 2.555429 3.905695 4.458332 5.839907 16 C 2.507085 3.407703 4.606536 5.086058 6.396769 17 C 3.797320 4.624867 5.907035 6.466795 7.776372 18 C 4.314286 5.116957 6.539150 7.208323 8.570234 19 C 3.820826 4.594912 6.069540 6.783649 8.167910 20 C 2.545965 3.367008 4.812680 5.483821 6.867449 21 H 2.772885 3.427051 4.793835 5.470276 6.816507 22 H 4.689537 5.382490 6.861077 7.616380 8.994446 23 H 5.397690 6.164485 7.590640 8.281452 9.637554 24 H 4.653889 5.427996 6.603072 7.106688 8.351562 25 H 2.693214 3.485710 4.402522 4.716439 5.924888 26 O 1.432690 2.416355 3.132901 3.194822 4.487513 27 H 1.977748 2.563600 3.402796 3.720216 4.967023 28 H 1.089864 2.158421 2.745433 2.714960 4.031164 6 7 8 9 10 6 C 0.000000 7 C 1.394278 0.000000 8 C 2.407654 1.386515 0.000000 9 H 3.393118 2.149773 1.082121 0.000000 10 H 2.152065 1.083166 2.143786 2.478565 0.000000 11 H 1.083418 2.151556 3.389149 4.289425 2.479254 12 H 2.149948 3.394997 3.865126 4.947173 4.290562 13 H 3.383466 3.867351 3.401346 4.291433 4.950505 14 O 5.003833 4.179592 2.793648 2.458957 4.828291 15 C 6.620709 6.270094 5.011801 5.065946 7.145680 16 C 7.172344 6.848705 5.648042 5.694151 7.698455 17 C 8.506378 8.097810 6.854243 6.762733 8.887683 18 C 9.270465 8.769831 7.448334 7.243591 9.528696 19 C 8.856585 8.331936 6.983318 6.765917 9.094666 20 C 7.583384 7.122185 5.802242 5.695434 7.934104 21 H 7.498832 7.029411 5.735050 5.624909 7.822396 22 H 9.648585 9.074173 7.713018 7.425640 9.797820 23 H 10.317537 9.781618 8.452598 8.189491 10.507123 24 H 9.068919 8.688420 7.504322 7.421825 9.453950 25 H 6.722280 6.512825 5.441072 5.613551 7.378220 26 O 5.454913 5.424792 4.416645 4.830007 6.410855 27 H 5.774307 5.581546 4.508392 4.764844 6.487428 28 H 5.034675 5.056584 4.088228 4.579240 6.068892 11 12 13 14 15 11 H 0.000000 12 H 2.476736 0.000000 13 H 4.274763 2.452369 0.000000 14 O 6.064426 5.740580 3.986077 0.000000 15 C 7.688221 6.464209 4.083754 2.812398 0.000000 16 C 8.206725 6.973117 4.700676 3.632305 1.395491 17 C 9.543171 8.361916 6.087073 4.596721 2.423443 18 C 10.337935 9.199640 6.836711 4.885170 2.801919 19 C 9.937884 8.824872 6.430429 4.311583 2.419879 20 C 8.661414 7.522611 5.139323 3.262736 1.395152 21 H 8.562934 7.477549 5.165196 3.294221 2.158017 22 H 10.730008 9.664571 7.279424 4.985498 3.397976 23 H 11.383000 10.267315 7.910496 5.852910 3.885348 24 H 10.070399 8.898599 6.730417 5.421828 3.401491 25 H 7.706072 6.437949 4.335900 3.917809 2.149747 26 O 6.456547 4.955032 2.640618 3.251340 2.473499 27 H 6.781039 5.524996 3.368260 3.094742 2.735757 28 H 6.037218 4.500811 2.140797 3.185905 2.118892 16 17 18 19 20 16 C 0.000000 17 C 1.391728 0.000000 18 C 2.410283 1.391467 0.000000 19 C 2.775003 2.406021 1.392430 0.000000 20 C 2.402032 2.780339 2.413594 1.391182 0.000000 21 H 3.391652 3.863796 3.387259 2.136952 1.083623 22 H 3.858513 3.389691 2.150500 1.083528 2.145414 23 H 3.393656 2.151278 1.083434 2.151549 3.395621 24 H 2.147177 1.083511 2.150890 3.390613 3.863815 25 H 1.084845 2.145654 3.390461 3.859806 3.386794 26 O 3.661532 4.826352 5.093699 4.317056 2.964211 27 H 4.081714 5.113981 5.149067 4.161148 2.803729 28 H 2.579877 3.957094 4.750599 4.515446 3.376719 21 22 23 24 25 21 H 0.000000 22 H 2.451558 0.000000 23 H 4.279082 2.479823 0.000000 24 H 4.947290 4.288878 2.481736 0.000000 25 H 4.292761 4.943313 4.286114 2.465757 0.000000 26 O 2.726328 4.980679 6.149264 5.751691 3.946776 27 H 2.238010 4.658017 6.170148 6.117997 4.542078 28 H 3.751743 5.467967 5.811137 4.630937 2.343933 26 27 28 26 O 0.000000 27 H 0.965600 0.000000 28 H 2.009119 2.824643 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 0.483024 -0.770968 0.124570 2 6 0 -0.479223 0.431731 0.305792 3 6 0 -1.935454 0.223917 0.052317 4 6 0 -2.475589 -1.021046 -0.293363 5 6 0 -3.839547 -1.154178 -0.525484 6 6 0 -4.677687 -0.048189 -0.419275 7 6 0 -4.149852 1.195725 -0.075647 8 6 0 -2.790148 1.329455 0.160458 9 1 0 -2.369075 2.289806 0.427686 10 1 0 -4.800528 2.057779 0.006397 11 1 0 -5.740079 -0.154016 -0.603447 12 1 0 -4.248012 -2.122232 -0.788060 13 1 0 -1.842800 -1.894411 -0.367150 14 8 0 -0.050491 1.509594 0.676496 15 6 0 1.925923 -0.353013 -0.054305 16 6 0 2.432838 -0.204055 -1.345910 17 6 0 3.749244 0.197388 -1.552848 18 6 0 4.579380 0.447964 -0.464608 19 6 0 4.083920 0.295707 0.827753 20 6 0 2.765614 -0.099619 1.030665 21 1 0 2.402597 -0.210816 2.045600 22 1 0 4.724428 0.486357 1.680651 23 1 0 5.606571 0.754775 -0.621368 24 1 0 4.127247 0.304950 -2.562571 25 1 0 1.794675 -0.407190 -2.199357 26 8 0 0.265615 -1.682322 1.208436 27 1 0 0.408387 -1.226597 2.047671 28 1 0 0.180943 -1.321494 -0.766201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5554444 0.2533261 0.2472886 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 988.7595415440 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= 503 1.00D-06 EigRej= 5.60D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999971 -0.007609 -0.000077 0.000005 Ang= -0.87 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= 15187500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2230 300. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 275 116. Error on total polarization charges = 0.01837 SCF Done: E(RB3LYP) = -691.367976770 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 0.000000958 -0.000026474 0.000009776 2 6 0.000003160 0.000002000 -0.000013761 3 6 0.000005816 0.000014378 -0.000004796 4 6 0.000001943 -0.000006030 0.000003353 5 6 -0.000000439 -0.000002681 0.000001436 6 6 0.000003316 0.000004158 -0.000004525 7 6 -0.000001368 -0.000004389 -0.000004262 8 6 0.000004708 -0.000001195 0.000006448 9 1 0.000006143 -0.000004409 -0.000002613 10 1 0.000002258 -0.000000723 -0.000003848 11 1 -0.000000011 -0.000001755 -0.000004262 12 1 -0.000000395 -0.000001421 0.000000226 13 1 0.000000004 -0.000002808 0.000003733 14 8 -0.000000212 -0.000011249 -0.000004484 15 6 -0.000000689 0.000012506 -0.000002377 16 6 -0.000003065 0.000006016 0.000005319 17 6 -0.000004064 -0.000001606 0.000001471 18 6 -0.000001601 0.000004130 0.000003338 19 6 0.000005853 -0.000001849 -0.000000728 20 6 0.000005189 -0.000007494 0.000000031 21 1 -0.000005472 -0.000005440 -0.000000413 22 1 0.000001360 0.000001955 0.000001927 23 1 0.000000364 0.000002654 0.000003836 24 1 -0.000000019 0.000003647 0.000001400 25 1 -0.000005926 0.000000838 -0.000005721 26 8 -0.000003505 0.000023840 0.000010591 27 1 -0.000007737 0.000013227 -0.000002038 28 1 -0.000006566 -0.000009828 0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026474 RMS 0.000006373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032077 RMS 0.000005247 Search for a local minimum. Step number 36 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 7.98D-08 DEPred=-2.49D-07 R=-3.21D-01 Trust test=-3.21D-01 RLast= 1.52D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 1 1 -1 -1 1 1 1 -1 0 1 1 -1 1 0 -1 -1 ITU= -1 1 -1 -1 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00027 0.00112 0.00321 0.00594 0.01509 Eigenvalues --- 0.01676 0.01856 0.01971 0.02063 0.02093 Eigenvalues --- 0.02110 0.02116 0.02135 0.02138 0.02145 Eigenvalues --- 0.02149 0.02156 0.02159 0.02167 0.02208 Eigenvalues --- 0.02347 0.02471 0.03346 0.04676 0.06903 Eigenvalues --- 0.07457 0.11748 0.14108 0.14827 0.15578 Eigenvalues --- 0.15851 0.15997 0.16001 0.16016 0.16025 Eigenvalues --- 0.16082 0.16706 0.17929 0.20343 0.21587 Eigenvalues --- 0.21912 0.22041 0.22054 0.23123 0.23472 Eigenvalues --- 0.24203 0.24630 0.26083 0.28746 0.31701 Eigenvalues --- 0.33126 0.34254 0.34770 0.35084 0.35178 Eigenvalues --- 0.35182 0.35190 0.35197 0.35216 0.35421 Eigenvalues --- 0.35608 0.35709 0.36295 0.39393 0.41230 Eigenvalues --- 0.41642 0.42449 0.42818 0.44820 0.45637 Eigenvalues --- 0.45836 0.46238 0.46316 0.46730 0.48466 Eigenvalues --- 0.50731 0.53558 0.94396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.88052814D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 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 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00900916 RMS(Int)= 0.00002266 Iteration 2 RMS(Cart)= 0.00003808 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93075 -0.00001 0.00000 0.00015 0.00015 2.93090 R2 2.85882 -0.00000 0.00000 0.00029 0.00029 2.85911 R3 2.70739 0.00003 0.00000 -0.00040 -0.00040 2.70699 R4 2.05954 0.00000 0.00000 0.00022 0.00022 2.05977 R5 2.82073 0.00001 0.00000 -0.00009 -0.00009 2.82064 R6 2.30130 -0.00000 0.00000 0.00003 0.00003 2.30132 R7 2.64641 -0.00000 0.00000 -0.00002 -0.00002 2.64639 R8 2.64859 0.00000 0.00000 0.00005 0.00005 2.64865 R9 2.62664 -0.00000 0.00000 0.00001 0.00001 2.62665 R10 2.04286 -0.00001 0.00000 0.00001 0.00001 2.04287 R11 2.63003 -0.00001 0.00000 -0.00001 -0.00001 2.63002 R12 2.04660 -0.00000 0.00000 0.00001 0.00001 2.04661 R13 2.63480 -0.00000 0.00000 0.00004 0.00004 2.63484 R14 2.04736 -0.00000 0.00000 0.00001 0.00001 2.04737 R15 2.62013 -0.00001 0.00000 -0.00001 -0.00001 2.62012 R16 2.04689 -0.00000 0.00000 0.00000 0.00000 2.04689 R17 2.04491 -0.00000 0.00000 0.00000 0.00000 2.04492 R18 2.63710 -0.00000 0.00000 0.00010 0.00010 2.63719 R19 2.63646 -0.00001 0.00000 -0.00018 -0.00018 2.63628 R20 2.62998 -0.00000 0.00000 -0.00007 -0.00007 2.62991 R21 2.05006 -0.00000 0.00000 0.00003 0.00003 2.05009 R22 2.62949 -0.00000 0.00000 0.00005 0.00005 2.62954 R23 2.04754 -0.00000 0.00000 0.00001 0.00001 2.04755 R24 2.63131 -0.00001 0.00000 -0.00011 -0.00011 2.63120 R25 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04740 R26 2.62895 -0.00001 0.00000 0.00018 0.00018 2.62913 R27 2.04757 -0.00000 0.00000 0.00001 0.00001 2.04758 R28 2.04775 -0.00001 0.00000 -0.00003 -0.00003 2.04772 R29 1.82472 0.00001 0.00000 -0.00001 -0.00001 1.82471 A1 1.97288 0.00001 0.00000 -0.00006 -0.00006 1.97282 A2 1.88678 -0.00000 0.00000 0.00022 0.00022 1.88700 A3 1.89153 -0.00001 0.00000 -0.00043 -0.00043 1.89110 A4 1.99317 -0.00001 0.00000 0.00017 0.00017 1.99334 A5 1.88313 -0.00000 0.00000 -0.00003 -0.00003 1.88310 A6 1.82858 0.00001 0.00000 0.00009 0.00009 1.82868 A7 2.06860 0.00001 0.00000 -0.00022 -0.00022 2.06838 A8 2.09847 -0.00001 0.00000 0.00018 0.00018 2.09865 A9 2.11575 -0.00000 0.00000 0.00005 0.00005 2.11580 A10 2.14357 0.00001 0.00000 -0.00021 -0.00021 2.14336 A11 2.06236 -0.00000 0.00000 0.00016 0.00016 2.06253 A12 2.07724 -0.00001 0.00000 0.00004 0.00004 2.07728 A13 2.10001 0.00000 0.00000 -0.00001 -0.00001 2.10000 A14 2.10516 -0.00000 0.00000 -0.00011 -0.00011 2.10505 A15 2.07788 -0.00000 0.00000 0.00012 0.00012 2.07799 A16 2.09682 0.00000 0.00000 -0.00001 -0.00001 2.09681 A17 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A18 2.09635 -0.00000 0.00000 0.00001 0.00001 2.09636 A19 2.09416 -0.00000 0.00000 0.00001 0.00001 2.09417 A20 2.09432 0.00000 0.00000 -0.00001 -0.00001 2.09431 A21 2.09470 0.00000 0.00000 0.00001 0.00001 2.09471 A22 2.09355 0.00000 0.00000 0.00002 0.00002 2.09357 A23 2.09588 -0.00000 0.00000 -0.00003 -0.00003 2.09586 A24 2.09375 -0.00000 0.00000 0.00001 0.00001 2.09376 A25 2.10459 0.00000 0.00000 -0.00005 -0.00005 2.10453 A26 2.07349 -0.00000 0.00000 0.00001 0.00001 2.07350 A27 2.10510 -0.00000 0.00000 0.00004 0.00004 2.10514 A28 2.07760 0.00001 0.00000 -0.00032 -0.00032 2.07728 A29 2.13208 -0.00000 0.00000 0.00043 0.00043 2.13251 A30 2.07346 -0.00001 0.00000 -0.00011 -0.00011 2.07336 A31 2.10831 0.00000 0.00000 0.00011 0.00011 2.10842 A32 2.08801 0.00000 0.00000 0.00016 0.00016 2.08818 A33 2.08685 -0.00001 0.00000 -0.00027 -0.00027 2.08658 A34 2.09435 -0.00000 0.00000 0.00002 0.00002 2.09437 A35 2.09115 -0.00000 0.00000 -0.00008 -0.00008 2.09107 A36 2.09765 0.00000 0.00000 0.00006 0.00006 2.09770 A37 2.08737 -0.00000 0.00000 -0.00014 -0.00014 2.08723 A38 2.09839 0.00000 0.00000 0.00007 0.00007 2.09846 A39 2.09741 0.00000 0.00000 0.00007 0.00007 2.09748 A40 2.09859 0.00000 0.00000 0.00013 0.00013 2.09872 A41 2.09555 0.00000 0.00000 -0.00002 -0.00002 2.09553 A42 2.08904 -0.00000 0.00000 -0.00011 -0.00011 2.08893 A43 2.10426 0.00001 0.00000 -0.00001 -0.00001 2.10425 A44 2.10379 0.00000 0.00000 0.00022 0.00022 2.10401 A45 2.07513 -0.00001 0.00000 -0.00021 -0.00021 2.07493 A46 1.91226 0.00002 0.00000 0.00005 0.00005 1.91230 D1 2.80066 0.00001 0.00000 0.00167 0.00167 2.80232 D2 -0.36967 0.00001 0.00000 0.00195 0.00195 -0.36772 D3 -1.25859 -0.00000 0.00000 0.00202 0.00202 -1.25656 D4 1.85427 -0.00000 0.00000 0.00230 0.00230 1.85657 D5 0.71419 0.00001 0.00000 0.00203 0.00203 0.71622 D6 -2.45614 0.00001 0.00000 0.00231 0.00231 -2.45383 D7 -1.64644 0.00000 0.00000 0.01427 0.01427 -1.63217 D8 1.48521 0.00000 0.00000 0.01499 0.01499 1.50021 D9 2.46995 0.00001 0.00000 0.01388 0.01388 2.48383 D10 -0.68158 0.00001 0.00000 0.01460 0.01460 -0.66698 D11 0.44486 0.00000 0.00000 0.01368 0.01368 0.45853 D12 -2.70668 -0.00000 0.00000 0.01440 0.01440 -2.69228 D13 -1.00533 -0.00001 0.00000 0.00161 0.00161 -1.00372 D14 1.20687 -0.00000 0.00000 0.00183 0.00183 1.20871 D15 -3.01975 -0.00000 0.00000 0.00196 0.00196 -3.01779 D16 0.04261 -0.00001 0.00000 -0.00221 -0.00221 0.04040 D17 -3.09303 -0.00000 0.00000 -0.00196 -0.00196 -3.09499 D18 -3.06995 -0.00001 0.00000 -0.00250 -0.00250 -3.07245 D19 0.07760 -0.00000 0.00000 -0.00225 -0.00225 0.07535 D20 -3.13517 0.00000 0.00000 0.00033 0.00033 -3.13484 D21 0.02469 -0.00000 0.00000 0.00016 0.00016 0.02485 D22 0.00042 -0.00000 0.00000 0.00008 0.00008 0.00050 D23 -3.12291 -0.00000 0.00000 -0.00009 -0.00009 -3.12300 D24 3.13181 -0.00000 0.00000 -0.00028 -0.00028 3.13153 D25 -0.00564 0.00000 0.00000 -0.00018 -0.00018 -0.00582 D26 -0.00406 0.00000 0.00000 -0.00004 -0.00004 -0.00410 D27 -3.14151 0.00000 0.00000 0.00006 0.00006 -3.14145 D28 0.00319 -0.00000 0.00000 -0.00011 -0.00011 0.00308 D29 -3.13697 -0.00000 0.00000 -0.00014 -0.00014 -3.13711 D30 3.12680 0.00000 0.00000 0.00005 0.00005 3.12685 D31 -0.01336 0.00000 0.00000 0.00003 0.00003 -0.01333 D32 -0.00320 0.00000 0.00000 0.00010 0.00010 -0.00310 D33 3.13857 0.00000 0.00000 0.00007 0.00007 3.13864 D34 3.13695 0.00000 0.00000 0.00013 0.00013 3.13708 D35 -0.00446 0.00000 0.00000 0.00009 0.00009 -0.00437 D36 -0.00042 -0.00000 0.00000 -0.00006 -0.00006 -0.00049 D37 3.14042 -0.00000 0.00000 0.00001 0.00001 3.14043 D38 3.14098 0.00000 0.00000 -0.00003 -0.00003 3.14096 D39 -0.00136 0.00000 0.00000 0.00005 0.00005 -0.00131 D40 0.00408 -0.00000 0.00000 0.00003 0.00003 0.00411 D41 3.14145 -0.00000 0.00000 -0.00007 -0.00007 3.14138 D42 -3.13677 -0.00000 0.00000 -0.00004 -0.00004 -3.13681 D43 0.00060 -0.00000 0.00000 -0.00014 -0.00014 0.00047 D44 3.12548 -0.00000 0.00000 0.00003 0.00003 3.12551 D45 -0.02027 -0.00000 0.00000 0.00012 0.00012 -0.02015 D46 -0.00651 -0.00000 0.00000 -0.00067 -0.00067 -0.00718 D47 3.13093 -0.00000 0.00000 -0.00058 -0.00058 3.13035 D48 -3.13053 -0.00000 0.00000 0.00000 0.00000 -3.13053 D49 0.01475 0.00000 0.00000 0.00045 0.00045 0.01520 D50 0.00114 -0.00000 0.00000 0.00072 0.00072 0.00187 D51 -3.13676 -0.00000 0.00000 0.00117 0.00117 -3.13559 D52 0.00654 0.00000 0.00000 0.00010 0.00010 0.00664 D53 3.13824 0.00000 0.00000 0.00021 0.00021 3.13845 D54 -3.13090 0.00000 0.00000 0.00001 0.00001 -3.13089 D55 0.00080 0.00000 0.00000 0.00012 0.00012 0.00092 D56 -0.00111 -0.00000 0.00000 0.00042 0.00042 -0.00068 D57 3.13503 -0.00000 0.00000 0.00011 0.00011 3.13514 D58 -3.13277 0.00000 0.00000 0.00031 0.00031 -3.13246 D59 0.00336 0.00000 0.00000 0.00000 0.00000 0.00337 D60 -0.00421 -0.00000 0.00000 -0.00037 -0.00037 -0.00459 D61 3.13887 -0.00000 0.00000 -0.00051 -0.00051 3.13836 D62 -3.14035 -0.00000 0.00000 -0.00006 -0.00006 -3.14041 D63 0.00273 -0.00000 0.00000 -0.00019 -0.00019 0.00253 D64 0.00420 0.00000 0.00000 -0.00021 -0.00021 0.00399 D65 -3.14102 0.00000 0.00000 -0.00065 -0.00065 3.14151 D66 -3.13888 0.00000 0.00000 -0.00007 -0.00007 -3.13895 D67 -0.00091 0.00000 0.00000 -0.00052 -0.00052 -0.00143 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.037624 0.001800 NO RMS Displacement 0.009007 0.001200 NO Predicted change in Energy=-1.940360D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044422 0.245237 -0.001522 2 6 0 -0.007996 -0.047754 1.521082 3 6 0 1.315456 -0.069468 2.210942 4 6 0 2.519232 0.209536 1.551985 5 6 0 3.724128 0.166633 2.243635 6 6 0 3.741881 -0.158039 3.596863 7 6 0 2.548841 -0.437452 4.262187 8 6 0 1.345595 -0.390970 3.574840 9 1 0 0.413385 -0.606070 4.080514 10 1 0 2.560942 -0.691371 5.315102 11 1 0 4.682643 -0.193475 4.133063 12 1 0 4.649193 0.388120 1.725825 13 1 0 2.524245 0.477157 0.504606 14 8 0 -1.043775 -0.224844 2.136593 15 6 0 -1.327896 -0.209193 -0.661287 16 6 0 -1.377804 -1.476314 -1.243912 17 6 0 -2.544999 -1.939348 -1.843958 18 6 0 -3.678528 -1.132869 -1.874950 19 6 0 -3.635708 0.135572 -1.302308 20 6 0 -2.468941 0.592599 -0.697801 21 1 0 -2.460174 1.583401 -0.259121 22 1 0 -4.512953 0.771172 -1.324715 23 1 0 -4.587407 -1.487186 -2.346363 24 1 0 -2.564925 -2.924746 -2.294068 25 1 0 -0.495320 -2.107206 -1.232661 26 8 0 0.256748 1.632186 -0.195580 27 1 0 -0.376396 2.172197 0.294203 28 1 0 0.781402 -0.287205 -0.473310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550965 0.000000 3 C 2.615971 1.492616 0.000000 4 C 2.997829 2.540479 1.400408 0.000000 5 C 4.387354 3.807465 2.420436 1.389962 0.000000 6 C 5.238997 4.287494 2.795739 2.410706 1.391744 7 C 5.036893 3.768679 2.421623 2.786514 2.412627 8 C 3.889379 2.483531 1.401603 2.414533 2.782166 9 H 4.194917 2.653294 2.144055 3.390171 3.864222 10 H 5.994301 4.626907 3.402030 3.869680 3.394567 11 H 6.295427 5.370826 3.879159 3.391862 2.149039 12 H 5.003415 4.682020 3.399783 2.144492 1.083018 13 H 2.628307 2.778668 2.161377 1.081041 2.135502 14 O 2.406495 1.217807 2.365511 3.636684 4.785145 15 C 1.512978 2.555569 3.905961 4.458060 5.839757 16 C 2.507026 3.400346 4.600965 5.083898 6.394683 17 C 3.797350 4.619308 5.902693 6.465027 7.774673 18 C 4.314584 5.116963 6.539511 7.208201 8.570342 19 C 3.821179 4.600591 6.074454 6.784965 8.169569 20 C 2.546323 3.374870 4.818795 5.485448 6.869323 21 H 2.773608 3.441361 4.805057 5.473764 6.820309 22 H 4.689906 5.391089 6.868617 7.618560 8.997115 23 H 5.397989 6.164422 7.590965 8.281322 9.637677 24 H 4.653761 5.419441 6.595838 7.103837 8.348626 25 H 2.693139 3.473029 4.392002 4.712650 5.921040 26 O 1.432477 2.416447 3.131747 3.193235 4.485570 27 H 1.977583 2.563032 3.400194 3.717353 4.963554 28 H 1.089983 2.158260 2.745511 2.714521 4.030806 6 7 8 9 10 6 C 0.000000 7 C 1.394299 0.000000 8 C 2.407681 1.386510 0.000000 9 H 3.393160 2.149793 1.082122 0.000000 10 H 2.152071 1.083168 2.143787 2.478605 0.000000 11 H 1.083421 2.151582 3.389175 4.289471 2.479261 12 H 2.149950 3.395022 3.865178 4.947226 4.290572 13 H 3.383513 3.867367 3.401353 4.291413 4.950523 14 O 5.003934 4.179742 2.793786 2.459162 4.828514 15 C 6.620958 6.270709 5.012521 5.066976 7.146522 16 C 7.168132 6.842142 5.640501 5.684646 7.690938 17 C 8.502967 8.092460 6.848180 6.754927 8.881454 18 C 9.271110 8.770871 7.449324 7.244916 9.530097 19 C 8.860976 8.339101 6.991223 6.776427 9.103429 20 C 7.588274 7.130261 5.811502 5.707618 7.943759 21 H 7.507776 7.043885 5.751633 5.646552 7.839525 22 H 9.655446 9.085328 7.725205 7.441915 9.811533 23 H 10.318217 9.782685 8.453570 8.190789 10.508580 24 H 9.062755 8.678808 7.493748 7.408231 9.442560 25 H 6.713972 6.499873 5.426463 5.595443 7.363323 26 O 5.452859 5.422986 4.415294 4.829007 6.409044 27 H 5.770421 5.577829 4.505292 4.762213 6.483626 28 H 5.034622 5.056812 4.088593 4.579784 6.069252 11 12 13 14 15 11 H 0.000000 12 H 2.476725 0.000000 13 H 4.274826 2.452490 0.000000 14 O 6.064548 5.740587 3.985844 0.000000 15 C 7.688473 6.463797 4.082814 2.812313 0.000000 16 C 8.202839 6.972815 4.700994 3.620162 1.395543 17 C 9.540004 8.361630 6.087075 4.586719 2.423528 18 C 10.338658 9.199452 6.835850 4.884558 2.802075 19 C 9.942158 8.824565 6.428580 4.321349 2.419869 20 C 8.666044 7.522208 5.137219 3.276141 1.395058 21 H 8.571372 7.477420 5.162508 3.318943 2.158052 22 H 10.736707 9.664235 7.277019 5.000789 3.397917 23 H 11.383781 10.267145 7.909631 5.852156 3.885507 24 H 10.064547 8.898209 6.730911 5.406859 3.401536 25 H 7.698355 6.437803 4.337603 3.898200 2.149908 26 O 6.454358 4.953087 2.639298 3.252530 2.473591 27 H 6.776956 5.521686 3.366177 3.096062 2.736664 28 H 6.037147 4.500229 2.139642 3.185397 2.119094 16 17 18 19 20 16 C 0.000000 17 C 1.391690 0.000000 18 C 2.410289 1.391494 0.000000 19 C 2.774836 2.405893 1.392370 0.000000 20 C 2.401920 2.780327 2.413715 1.391276 0.000000 21 H 3.391636 3.863764 3.387243 2.136897 1.083608 22 H 3.858352 3.389598 2.150441 1.083535 2.145435 23 H 3.393680 2.151346 1.083436 2.151540 3.395756 24 H 2.147100 1.083515 2.150952 3.390532 3.863806 25 H 1.084864 2.145471 3.390380 3.859655 3.386768 26 O 3.665178 4.829368 5.094331 4.314616 2.960126 27 H 4.084146 5.116578 5.150996 4.161707 2.803203 28 H 2.582630 3.958939 4.750865 4.514071 3.374786 21 22 23 24 25 21 H 0.000000 22 H 2.451348 0.000000 23 H 4.279043 2.479817 0.000000 24 H 4.947260 4.288854 2.481884 0.000000 25 H 4.292903 4.943167 4.286016 2.465405 0.000000 26 O 2.718103 4.976579 6.149974 5.755964 3.952745 27 H 2.234945 4.657775 6.172219 6.121081 4.545189 28 H 3.748715 5.465825 5.811402 4.633539 2.349263 26 27 28 26 O 0.000000 27 H 0.965593 0.000000 28 H 2.009094 2.824576 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 0.482910 -0.773952 0.100907 2 6 0 -0.479146 0.423188 0.317236 3 6 0 -1.935501 0.222464 0.059081 4 6 0 -2.475106 -1.011705 -0.324058 5 6 0 -3.839159 -1.138570 -0.559130 6 6 0 -4.677918 -0.036916 -0.418439 7 6 0 -4.150594 1.196281 -0.037352 8 6 0 -2.790797 1.323656 0.201678 9 1 0 -2.370092 2.275674 0.497751 10 1 0 -4.801787 2.054964 0.071566 11 1 0 -5.740394 -0.137780 -0.604912 12 1 0 -4.247201 -2.098391 -0.850975 13 1 0 -1.841697 -1.881900 -0.425073 14 8 0 -0.050179 1.490182 0.717941 15 6 0 1.926121 -0.351156 -0.064882 16 6 0 2.428451 -0.147510 -1.350857 17 6 0 3.744784 0.260138 -1.545515 18 6 0 4.579702 0.461993 -0.450790 19 6 0 4.089030 0.254401 0.835616 20 6 0 2.770690 -0.147058 1.026556 21 1 0 2.411941 -0.302269 2.037207 22 1 0 4.733303 0.406396 1.693437 23 1 0 5.606848 0.773560 -0.598200 24 1 0 4.118935 0.410628 -2.551183 25 1 0 1.786766 -0.312382 -2.209918 26 8 0 0.264685 -1.717204 1.156674 27 1 0 0.405595 -1.286535 2.009340 28 1 0 0.180930 -1.297314 -0.806267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5566260 0.2533200 0.2472422 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 988.7614711366 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= 1.12D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.57D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999858 -0.016874 -0.000174 0.000001 Ang= -1.93 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= 15241548. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 154. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1741 156. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 154. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 267 240. Error on total polarization charges = 0.01838 SCF Done: E(RB3LYP) = -691.367969745 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 0.000045434 -0.000052784 -0.000000829 2 6 -0.000000620 -0.000053754 0.000013966 3 6 0.000018553 0.000016743 0.000003235 4 6 0.000014688 -0.000012990 0.000014766 5 6 0.000001544 0.000006226 -0.000009558 6 6 -0.000010600 -0.000008339 -0.000000737 7 6 0.000009032 0.000008313 -0.000000161 8 6 0.000005938 -0.000008498 -0.000024155 9 1 0.000007056 -0.000000817 -0.000005139 10 1 0.000002111 -0.000001061 -0.000004392 11 1 -0.000002617 -0.000003201 -0.000003563 12 1 -0.000002125 0.000000140 0.000002388 13 1 0.000017506 -0.000006318 0.000019453 14 8 -0.000011186 -0.000028658 -0.000062794 15 6 0.000018175 0.000032294 -0.000043998 16 6 -0.000019410 -0.000056057 0.000007053 17 6 0.000034972 -0.000007788 0.000045740 18 6 -0.000009434 0.000035190 -0.000003903 19 6 -0.000016766 -0.000006992 0.000007907 20 6 -0.000007079 -0.000015505 0.000038578 21 1 0.000014694 0.000006074 0.000042241 22 1 0.000004321 0.000000158 0.000004080 23 1 0.000004927 0.000005712 0.000003581 24 1 -0.000004514 0.000007264 -0.000000043 25 1 -0.000010264 0.000025297 -0.000002221 26 8 -0.000012687 0.000016020 0.000003683 27 1 -0.000029714 0.000071458 -0.000057642 28 1 -0.000061935 0.000031872 0.000012466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071458 RMS 0.000023797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214154 RMS 0.000044435 Search for a local minimum. Step number 37 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= 7.03D-06 DEPred=-1.94D-07 R=-3.62D+01 Trust test=-3.62D+01 RLast= 3.59D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 1 1 1 -1 -1 1 1 1 -1 0 1 1 -1 1 0 -1 ITU= -1 -1 1 -1 -1 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00037 0.00083 0.00259 0.00553 0.01443 Eigenvalues --- 0.01564 0.01827 0.01940 0.02046 0.02077 Eigenvalues --- 0.02098 0.02119 0.02132 0.02137 0.02142 Eigenvalues --- 0.02146 0.02150 0.02159 0.02166 0.02193 Eigenvalues --- 0.02319 0.02453 0.03292 0.04523 0.06806 Eigenvalues --- 0.07199 0.11418 0.13368 0.14437 0.15433 Eigenvalues --- 0.15690 0.15988 0.15996 0.16005 0.16028 Eigenvalues --- 0.16054 0.16171 0.17244 0.20453 0.21634 Eigenvalues --- 0.21891 0.22041 0.22070 0.22874 0.23128 Eigenvalues --- 0.24123 0.24715 0.26206 0.27456 0.29683 Eigenvalues --- 0.32215 0.34161 0.34637 0.35040 0.35174 Eigenvalues --- 0.35185 0.35188 0.35197 0.35227 0.35295 Eigenvalues --- 0.35496 0.35716 0.35968 0.37371 0.40562 Eigenvalues --- 0.41514 0.42239 0.42358 0.44384 0.45392 Eigenvalues --- 0.45645 0.46189 0.46243 0.46603 0.47749 Eigenvalues --- 0.49755 0.53341 0.93342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.69745537D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 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 DidBck=T Rises=T RFO-DIIS coefs: 0.18806 1.15607 0.21023 0.02931 -0.34311 RFO-DIIS coefs: -0.24056 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00856635 RMS(Int)= 0.00002057 Iteration 2 RMS(Cart)= 0.00003395 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93090 -0.00001 -0.00011 -0.00011 -0.00022 2.93068 R2 2.85911 -0.00006 -0.00019 -0.00007 -0.00025 2.85886 R3 2.70699 0.00008 0.00043 0.00000 0.00044 2.70743 R4 2.05977 -0.00007 -0.00019 -0.00001 -0.00020 2.05957 R5 2.82064 0.00004 0.00010 0.00006 0.00016 2.82079 R6 2.30132 -0.00002 -0.00001 -0.00001 -0.00003 2.30130 R7 2.64639 0.00001 0.00001 -0.00000 0.00000 2.64639 R8 2.64865 -0.00002 -0.00002 -0.00001 -0.00003 2.64861 R9 2.62665 0.00000 0.00002 -0.00003 -0.00002 2.62663 R10 2.04287 -0.00002 -0.00001 -0.00002 -0.00003 2.04284 R11 2.63002 -0.00000 0.00002 -0.00003 -0.00001 2.63000 R12 2.04661 -0.00001 -0.00000 -0.00001 -0.00002 2.04659 R13 2.63484 -0.00003 -0.00002 -0.00001 -0.00004 2.63481 R14 2.04737 -0.00000 0.00000 -0.00001 -0.00001 2.04736 R15 2.62012 -0.00002 0.00000 -0.00000 -0.00000 2.62012 R16 2.04689 -0.00000 0.00001 -0.00002 -0.00001 2.04688 R17 2.04492 -0.00001 0.00001 -0.00003 -0.00002 2.04489 R18 2.63719 -0.00001 -0.00006 -0.00000 -0.00007 2.63713 R19 2.63628 -0.00003 0.00020 -0.00012 0.00007 2.63635 R20 2.62991 -0.00003 0.00010 -0.00006 0.00004 2.62995 R21 2.05009 -0.00002 -0.00000 -0.00005 -0.00006 2.05004 R22 2.62954 0.00003 -0.00007 0.00005 -0.00002 2.62952 R23 2.04755 -0.00000 -0.00000 -0.00002 -0.00002 2.04753 R24 2.63120 -0.00001 0.00011 -0.00006 0.00005 2.63125 R25 2.04740 -0.00001 0.00001 -0.00002 -0.00001 2.04738 R26 2.62913 -0.00001 -0.00016 0.00001 -0.00015 2.62898 R27 2.04758 -0.00001 -0.00001 -0.00001 -0.00001 2.04757 R28 2.04772 0.00002 0.00005 -0.00005 0.00000 2.04772 R29 1.82471 0.00003 0.00004 -0.00002 0.00002 1.82472 A1 1.97282 -0.00020 0.00019 -0.00009 0.00010 1.97292 A2 1.88700 0.00017 -0.00025 0.00009 -0.00015 1.88685 A3 1.89110 0.00003 0.00035 -0.00002 0.00033 1.89143 A4 1.99334 -0.00004 -0.00017 -0.00005 -0.00021 1.99313 A5 1.88310 0.00008 -0.00000 -0.00008 -0.00008 1.88302 A6 1.82868 -0.00004 -0.00011 0.00016 0.00005 1.82873 A7 2.06838 0.00021 0.00030 -0.00013 0.00017 2.06855 A8 2.09865 -0.00017 -0.00012 -0.00006 -0.00017 2.09847 A9 2.11580 -0.00004 -0.00019 0.00019 -0.00001 2.11579 A10 2.14336 0.00013 0.00030 -0.00009 0.00021 2.14358 A11 2.06253 -0.00011 -0.00024 0.00010 -0.00014 2.06239 A12 2.07728 -0.00002 -0.00007 -0.00001 -0.00007 2.07720 A13 2.10000 -0.00000 0.00001 0.00003 0.00004 2.10004 A14 2.10505 0.00002 0.00014 -0.00005 0.00009 2.10514 A15 2.07799 -0.00002 -0.00015 0.00003 -0.00013 2.07787 A16 2.09681 0.00000 0.00002 -0.00002 0.00000 2.09681 A17 2.09002 0.00000 -0.00001 0.00003 0.00003 2.09004 A18 2.09636 -0.00001 -0.00001 -0.00002 -0.00003 2.09633 A19 2.09417 -0.00000 -0.00002 0.00001 -0.00001 2.09415 A20 2.09431 0.00001 0.00002 -0.00002 0.00000 2.09431 A21 2.09471 -0.00000 -0.00000 0.00001 0.00001 2.09472 A22 2.09357 -0.00001 -0.00002 0.00001 -0.00001 2.09356 A23 2.09586 0.00001 0.00003 -0.00002 0.00001 2.09587 A24 2.09376 0.00000 -0.00001 0.00001 0.00000 2.09376 A25 2.10453 0.00003 0.00008 -0.00002 0.00006 2.10459 A26 2.07350 -0.00002 -0.00007 0.00005 -0.00002 2.07349 A27 2.10514 -0.00001 -0.00001 -0.00003 -0.00004 2.10510 A28 2.07728 0.00007 0.00030 0.00002 0.00032 2.07760 A29 2.13251 -0.00010 -0.00032 -0.00009 -0.00041 2.13211 A30 2.07336 0.00004 0.00001 0.00007 0.00008 2.07344 A31 2.10842 -0.00003 -0.00004 -0.00005 -0.00009 2.10833 A32 2.08818 0.00000 -0.00010 -0.00003 -0.00013 2.08804 A33 2.08658 0.00003 0.00014 0.00008 0.00022 2.08680 A34 2.09437 0.00000 -0.00003 0.00000 -0.00003 2.09434 A35 2.09107 0.00000 0.00008 0.00000 0.00008 2.09115 A36 2.09770 -0.00000 -0.00005 -0.00000 -0.00005 2.09765 A37 2.08723 0.00001 0.00010 0.00001 0.00011 2.08734 A38 2.09846 -0.00001 -0.00005 0.00000 -0.00005 2.09841 A39 2.09748 -0.00001 -0.00004 -0.00001 -0.00006 2.09742 A40 2.09872 -0.00002 -0.00008 -0.00002 -0.00010 2.09862 A41 2.09553 0.00001 0.00002 0.00002 0.00004 2.09557 A42 2.08893 0.00001 0.00006 0.00000 0.00007 2.08899 A43 2.10425 -0.00000 0.00004 -0.00001 0.00003 2.10427 A44 2.10401 -0.00002 -0.00005 -0.00015 -0.00020 2.10381 A45 2.07493 0.00003 0.00002 0.00015 0.00017 2.07510 A46 1.91230 0.00012 -0.00001 0.00006 0.00005 1.91235 D1 2.80232 0.00003 -0.00023 0.00006 -0.00017 2.80215 D2 -0.36772 0.00003 -0.00049 0.00004 -0.00044 -0.36817 D3 -1.25656 -0.00003 -0.00051 0.00000 -0.00050 -1.25707 D4 1.85657 -0.00002 -0.00076 -0.00001 -0.00077 1.85580 D5 0.71622 0.00003 -0.00058 0.00023 -0.00035 0.71587 D6 -2.45383 0.00004 -0.00083 0.00021 -0.00062 -2.45445 D7 -1.63217 0.00003 -0.01308 0.00019 -0.01289 -1.64506 D8 1.50021 -0.00000 -0.01355 -0.00005 -0.01360 1.48661 D9 2.48383 -0.00001 -0.01276 0.00018 -0.01258 2.47124 D10 -0.66698 -0.00005 -0.01323 -0.00007 -0.01330 -0.68028 D11 0.45853 0.00000 -0.01253 0.00006 -0.01247 0.44606 D12 -2.69228 -0.00003 -0.01300 -0.00019 -0.01319 -2.70546 D13 -1.00372 0.00004 -0.00209 -0.00008 -0.00217 -1.00589 D14 1.20871 -0.00010 -0.00217 -0.00016 -0.00233 1.20638 D15 -3.01779 -0.00006 -0.00233 -0.00018 -0.00251 -3.02030 D16 0.04040 -0.00001 -0.00005 0.00003 -0.00003 0.04037 D17 -3.09499 -0.00001 -0.00016 0.00015 -0.00001 -3.09500 D18 -3.07245 -0.00001 0.00020 0.00005 0.00025 -3.07220 D19 0.07535 -0.00002 0.00010 0.00017 0.00027 0.07561 D20 -3.13484 -0.00000 -0.00007 -0.00002 -0.00009 -3.13493 D21 0.02485 -0.00000 -0.00012 -0.00001 -0.00013 0.02472 D22 0.00050 -0.00000 0.00004 -0.00014 -0.00011 0.00040 D23 -3.12300 -0.00000 -0.00001 -0.00013 -0.00014 -3.12314 D24 3.13153 0.00001 0.00021 -0.00008 0.00014 3.13166 D25 -0.00582 0.00000 0.00013 -0.00004 0.00009 -0.00573 D26 -0.00410 0.00001 0.00011 0.00004 0.00015 -0.00395 D27 -3.14145 -0.00000 0.00002 0.00008 0.00010 -3.14135 D28 0.00308 0.00000 -0.00010 0.00012 0.00001 0.00309 D29 -3.13711 0.00000 -0.00007 0.00011 0.00004 -3.13707 D30 3.12685 -0.00000 -0.00005 0.00010 0.00005 3.12691 D31 -0.01333 0.00000 -0.00002 0.00010 0.00008 -0.01325 D32 -0.00310 0.00000 0.00002 0.00002 0.00004 -0.00306 D33 3.13864 0.00000 0.00005 -0.00004 0.00001 3.13865 D34 3.13708 -0.00000 -0.00001 0.00002 0.00001 3.13709 D35 -0.00437 0.00000 0.00002 -0.00004 -0.00002 -0.00438 D36 -0.00049 0.00000 0.00012 -0.00012 0.00000 -0.00048 D37 3.14043 0.00000 0.00005 -0.00010 -0.00006 3.14037 D38 3.14096 0.00000 0.00009 -0.00006 0.00003 3.14099 D39 -0.00131 0.00000 0.00002 -0.00004 -0.00003 -0.00134 D40 0.00411 -0.00001 -0.00019 0.00009 -0.00010 0.00401 D41 3.14138 0.00000 -0.00010 0.00005 -0.00005 3.14133 D42 -3.13681 -0.00001 -0.00011 0.00008 -0.00004 -3.13684 D43 0.00047 0.00000 -0.00003 0.00004 0.00001 0.00048 D44 3.12551 -0.00002 -0.00005 0.00004 -0.00002 3.12549 D45 -0.02015 -0.00002 -0.00021 0.00009 -0.00011 -0.02026 D46 -0.00718 0.00001 0.00040 0.00027 0.00067 -0.00651 D47 3.13035 0.00001 0.00025 0.00033 0.00058 3.13092 D48 -3.13053 0.00002 -0.00012 0.00004 -0.00008 -3.13061 D49 0.01520 0.00001 -0.00057 0.00012 -0.00045 0.01475 D50 0.00187 -0.00002 -0.00059 -0.00020 -0.00079 0.00108 D51 -3.13559 -0.00003 -0.00104 -0.00012 -0.00116 -3.13674 D52 0.00664 0.00000 0.00005 -0.00010 -0.00005 0.00659 D53 3.13845 -0.00000 -0.00010 -0.00011 -0.00021 3.13824 D54 -3.13089 0.00000 0.00020 -0.00015 0.00005 -3.13084 D55 0.00092 -0.00000 0.00005 -0.00017 -0.00012 0.00080 D56 -0.00068 -0.00001 -0.00032 -0.00015 -0.00047 -0.00116 D57 3.13514 -0.00001 -0.00014 0.00002 -0.00012 3.13502 D58 -3.13246 -0.00001 -0.00017 -0.00014 -0.00031 -3.13276 D59 0.00337 0.00000 0.00001 0.00004 0.00005 0.00342 D60 -0.00459 0.00001 0.00014 0.00022 0.00036 -0.00423 D61 3.13836 0.00001 0.00033 0.00016 0.00049 3.13886 D62 -3.14041 0.00000 -0.00004 0.00005 0.00000 -3.14041 D63 0.00253 0.00000 0.00015 -0.00001 0.00014 0.00267 D64 0.00399 0.00001 0.00032 -0.00004 0.00028 0.00427 D65 3.14151 0.00001 0.00077 -0.00013 0.00064 -3.14103 D66 -3.13895 0.00001 0.00013 0.00002 0.00015 -3.13880 D67 -0.00143 0.00001 0.00058 -0.00007 0.00051 -0.00092 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.035498 0.001800 NO RMS Displacement 0.008567 0.001200 NO Predicted change in Energy=-5.792440D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042825 0.242422 -0.003313 2 6 0 -0.007780 -0.045017 1.520262 3 6 0 1.315291 -0.067731 2.210998 4 6 0 2.520334 0.205558 1.551958 5 6 0 3.724585 0.162031 2.244676 6 6 0 3.740454 -0.157608 3.599117 7 6 0 2.546183 -0.431373 4.264541 8 6 0 1.343604 -0.384296 3.576072 9 1 0 0.410470 -0.595086 4.081830 10 1 0 2.556793 -0.681426 5.318391 11 1 0 4.680707 -0.193539 4.136164 12 1 0 4.650632 0.379119 1.726778 13 1 0 2.526992 0.469195 0.503594 14 8 0 -1.044382 -0.216789 2.135870 15 6 0 -1.326972 -0.211179 -0.662031 16 6 0 -1.375309 -1.474072 -1.253814 17 6 0 -2.543347 -1.935919 -1.853185 18 6 0 -3.679195 -1.132408 -1.874147 19 6 0 -3.638164 0.131665 -1.291738 20 6 0 -2.470636 0.587358 -0.687879 21 1 0 -2.463191 1.574445 -0.240878 22 1 0 -4.517411 0.764719 -1.305930 23 1 0 -4.588697 -1.485740 -2.345081 24 1 0 -2.562154 -2.917908 -2.310711 25 1 0 -0.490925 -2.102337 -1.250304 26 8 0 0.261489 1.628248 -0.202139 27 1 0 -0.371917 2.171431 0.283802 28 1 0 0.781816 -0.293466 -0.473020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550849 0.000000 3 C 2.616074 1.492698 0.000000 4 C 2.998335 2.540700 1.400410 0.000000 5 C 4.387858 3.807649 2.420459 1.389954 0.000000 6 C 5.239344 4.287607 2.795777 2.410693 1.391736 7 C 5.037017 3.768696 2.421647 2.786477 2.412594 8 C 3.889338 2.483485 1.401585 2.414468 2.782114 9 H 4.194674 2.653138 2.144019 3.390104 3.864158 10 H 5.994334 4.626860 3.402035 3.869636 3.394536 11 H 6.295799 5.370932 3.879190 3.391844 2.149029 12 H 5.004043 4.682238 3.399801 2.144495 1.083010 13 H 2.629133 2.779046 2.161420 1.081026 2.135403 14 O 2.406262 1.217794 2.365569 3.636830 4.785226 15 C 1.512844 2.555442 3.905947 4.458383 5.840073 16 C 2.507113 3.407027 4.606739 5.086212 6.397279 17 C 3.797342 4.624366 5.907351 6.466977 7.776942 18 C 4.314321 5.117003 6.539636 7.208503 8.570661 19 C 3.820833 4.595459 6.070060 6.783742 8.168060 20 C 2.545953 3.367706 4.813094 5.483833 6.867426 21 H 2.772886 3.428311 4.794305 5.470250 6.816264 22 H 4.689512 5.383289 6.861644 7.616432 8.994472 23 H 5.397719 6.164524 7.591158 8.281650 9.638033 24 H 4.653901 5.427217 6.603328 7.106894 8.352285 25 H 2.693265 3.484542 4.402573 4.716644 5.925603 26 O 1.432709 2.416400 3.132104 3.194259 4.486617 27 H 1.977830 2.563995 3.402146 3.719945 4.966290 28 H 1.089877 2.158325 2.745816 2.715144 4.031531 6 7 8 9 10 6 C 0.000000 7 C 1.394280 0.000000 8 C 2.407656 1.386508 0.000000 9 H 3.393109 2.149757 1.082110 0.000000 10 H 2.152054 1.083161 2.143780 2.478556 0.000000 11 H 1.083414 2.151566 3.389152 4.289418 2.479254 12 H 2.149920 3.394974 3.865117 4.947153 4.290524 13 H 3.383435 3.867314 3.401319 4.291402 4.950463 14 O 5.003923 4.179647 2.793692 2.458956 4.828332 15 C 6.621107 6.270640 5.012331 5.066588 7.146342 16 C 7.173217 6.849640 5.648707 5.694798 7.699584 17 C 8.507416 8.098985 6.855126 6.763673 8.889133 18 C 9.271356 8.770991 7.449367 7.244843 9.530138 19 C 8.857095 8.332790 6.984253 6.767188 9.095736 20 C 7.583597 7.122693 5.802914 5.696409 7.934742 21 H 7.498718 7.029647 5.735630 5.625887 7.822702 22 H 9.648963 9.074974 7.713991 7.427048 9.798843 23 H 10.318535 9.782909 8.453722 8.190856 10.508746 24 H 9.070181 8.689759 7.505221 7.422707 9.455616 25 H 6.723349 6.513806 5.441605 5.613909 7.379385 26 O 5.453625 5.423385 4.415448 4.828852 6.409311 27 H 5.772982 5.579980 4.507082 4.763483 6.485616 28 H 5.035305 5.057322 4.088888 4.579906 6.069720 11 12 13 14 15 11 H 0.000000 12 H 2.476688 0.000000 13 H 4.274725 2.452375 0.000000 14 O 6.064516 5.740701 3.986177 0.000000 15 C 7.688640 6.464256 4.083458 2.812142 0.000000 16 C 8.207738 6.973537 4.700290 3.630459 1.395508 17 C 9.544377 8.362348 6.086651 4.595092 2.423457 18 C 10.338920 9.199859 6.836340 4.884756 2.801936 19 C 9.938384 8.824784 6.430108 4.312496 2.419852 20 C 8.661576 7.522393 5.139052 3.264110 1.395098 21 H 8.562683 7.477096 5.165050 3.297040 2.157966 22 H 10.730331 9.664317 7.279101 4.987111 3.397924 23 H 11.384119 10.267567 7.910104 5.852463 3.885359 24 H 10.071912 8.899213 6.729947 5.419572 3.401500 25 H 7.707355 6.438653 4.335523 3.915071 2.149772 26 O 6.455174 4.954354 2.640827 3.252038 2.473500 27 H 6.779586 5.524542 3.368914 3.096120 2.735610 28 H 6.037874 4.501025 2.140343 3.185465 2.118839 16 17 18 19 20 16 C 0.000000 17 C 1.391711 0.000000 18 C 2.410278 1.391482 0.000000 19 C 2.774949 2.405983 1.392396 0.000000 20 C 2.401982 2.780315 2.413595 1.391194 0.000000 21 H 3.391605 3.863757 3.387224 2.136932 1.083608 22 H 3.858459 3.389670 2.150481 1.083528 2.145398 23 H 3.393650 2.151298 1.083428 2.151522 3.395620 24 H 2.147160 1.083506 2.150902 3.390576 3.863787 25 H 1.084834 2.145599 3.390429 3.859741 3.386744 26 O 3.661901 4.826629 5.093704 4.316744 2.963765 27 H 4.081758 5.113917 5.148804 4.160690 2.803226 28 H 2.580050 3.957172 4.750537 4.515225 3.376456 21 22 23 24 25 21 H 0.000000 22 H 2.451492 0.000000 23 H 4.279040 2.479815 0.000000 24 H 4.947246 4.288864 2.481766 0.000000 25 H 4.292727 4.943247 4.286078 2.465686 0.000000 26 O 2.725486 4.980152 6.149262 5.752093 3.947410 27 H 2.237210 4.657382 6.169859 6.118007 4.542327 28 H 3.751407 5.467659 5.811070 4.631084 2.344367 26 27 28 26 O 0.000000 27 H 0.965603 0.000000 28 H 2.009254 2.824818 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 0.482977 -0.770652 0.123534 2 6 0 -0.479167 0.432128 0.304451 3 6 0 -1.935565 0.224024 0.051973 4 6 0 -2.475453 -1.020669 -0.295027 5 6 0 -3.839508 -1.154055 -0.526407 6 6 0 -4.678038 -0.048592 -0.418018 7 6 0 -4.150464 1.195081 -0.073110 8 6 0 -2.790647 1.329073 0.162157 9 1 0 -2.369773 2.289256 0.430254 10 1 0 -4.801449 2.056736 0.010585 11 1 0 -5.740516 -0.154632 -0.601545 12 1 0 -4.247759 -2.121889 -0.790108 13 1 0 -1.842334 -1.893632 -0.370614 14 8 0 -0.050248 1.510277 0.674108 15 6 0 1.926071 -0.352922 -0.054448 16 6 0 2.433274 -0.202182 -1.345751 17 6 0 3.749842 0.199096 -1.551872 18 6 0 4.579917 0.447665 -0.463106 19 6 0 4.084167 0.293614 0.828894 20 6 0 2.765652 -0.101477 1.030990 21 1 0 2.402465 -0.214084 2.045693 22 1 0 4.724582 0.482669 1.682217 23 1 0 5.607242 0.754339 -0.619215 24 1 0 4.128042 0.308048 -2.561367 25 1 0 1.795223 -0.403788 -2.199631 26 8 0 0.264860 -1.682281 1.207052 27 1 0 0.407697 -1.227006 2.046523 28 1 0 0.181344 -1.320781 -0.767649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5562859 0.2533020 0.2472551 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 988.7601917049 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= 503 1.00D-06 EigRej= 5.59D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999865 0.016460 0.000192 0.000001 Ang= 1.89 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= 15147027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2243 337. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 275 116. Error on total polarization charges = 0.01837 SCF Done: E(RB3LYP) = -691.367976760 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 -0.000014327 -0.000004194 -0.000001827 2 6 0.000004629 0.000003612 -0.000001444 3 6 -0.000004434 0.000001640 0.000001579 4 6 -0.000000640 -0.000003968 -0.000004580 5 6 0.000001286 0.000000556 -0.000000879 6 6 0.000000781 -0.000002387 0.000000428 7 6 0.000002951 0.000000810 -0.000001729 8 6 0.000003854 -0.000003229 -0.000006996 9 1 -0.000001151 -0.000001653 0.000001775 10 1 0.000000932 -0.000001503 -0.000000378 11 1 0.000001165 -0.000002558 -0.000001137 12 1 -0.000000372 0.000000287 -0.000003510 13 1 0.000004001 0.000002562 0.000002151 14 8 0.000008636 -0.000007714 0.000001268 15 6 0.000016126 -0.000013932 0.000000910 16 6 -0.000002329 0.000008388 0.000005887 17 6 -0.000008074 0.000005889 -0.000001239 18 6 0.000003515 -0.000009653 0.000003530 19 6 -0.000002022 0.000015212 0.000008856 20 6 -0.000013711 0.000000886 -0.000006641 21 1 -0.000007458 0.000004666 0.000005612 22 1 -0.000000490 0.000000146 0.000001866 23 1 -0.000001543 0.000001609 0.000000321 24 1 -0.000000334 0.000000507 0.000001146 25 1 0.000003208 -0.000001151 -0.000003383 26 8 0.000009861 -0.000003156 -0.000001316 27 1 -0.000005358 -0.000001804 0.000000968 28 1 0.000001295 0.000010132 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016126 RMS 0.000005275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030160 RMS 0.000005243 Search for a local minimum. Step number 38 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -7.01D-06 DEPred=-5.79D-07 R= 1.21D+01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 8.4090D-02 9.6738D-02 Trust test= 1.21D+01 RLast= 3.22D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 -1 -1 1 1 1 -1 -1 1 1 1 -1 0 1 1 -1 1 0 ITU= -1 -1 -1 1 -1 -1 1 -1 -1 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00021 0.00117 0.00255 0.00337 0.01408 Eigenvalues --- 0.01559 0.01842 0.01967 0.02040 0.02084 Eigenvalues --- 0.02106 0.02116 0.02133 0.02137 0.02143 Eigenvalues --- 0.02149 0.02152 0.02160 0.02166 0.02197 Eigenvalues --- 0.02346 0.02599 0.03351 0.04411 0.06792 Eigenvalues --- 0.07368 0.12480 0.13916 0.14812 0.15330 Eigenvalues --- 0.15823 0.15994 0.16003 0.16010 0.16022 Eigenvalues --- 0.16053 0.16719 0.18037 0.20389 0.21123 Eigenvalues --- 0.21923 0.22017 0.22053 0.22949 0.23301 Eigenvalues --- 0.24019 0.24460 0.25957 0.28334 0.31304 Eigenvalues --- 0.33145 0.34162 0.35005 0.35126 0.35177 Eigenvalues --- 0.35187 0.35188 0.35198 0.35211 0.35438 Eigenvalues --- 0.35504 0.35834 0.36576 0.39705 0.40630 Eigenvalues --- 0.41745 0.42110 0.43174 0.43979 0.45298 Eigenvalues --- 0.45661 0.46229 0.46285 0.46742 0.48370 Eigenvalues --- 0.49126 0.53355 0.94326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.92480337D-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. RFO-DIIS uses 6 points instead of 10 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 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.00824 0.02988 -0.17625 0.13089 -0.02567 RFO-DIIS coefs: 0.03291 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028623 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 2.93068 0.00000 -0.00002 0.00003 0.00002 2.93070 R2 2.85886 -0.00000 -0.00001 -0.00000 -0.00001 2.85885 R3 2.70743 -0.00000 0.00000 0.00000 0.00001 2.70743 R4 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R5 2.82079 -0.00000 0.00001 -0.00002 -0.00002 2.82077 R6 2.30130 -0.00001 0.00000 -0.00001 -0.00000 2.30129 R7 2.64639 0.00000 -0.00000 0.00000 -0.00000 2.64639 R8 2.64861 -0.00000 0.00000 -0.00001 -0.00000 2.64861 R9 2.62663 0.00000 -0.00000 0.00001 0.00001 2.62664 R10 2.04284 -0.00000 -0.00000 0.00000 0.00000 2.04284 R11 2.63000 0.00000 -0.00000 0.00001 0.00001 2.63001 R12 2.04659 0.00000 -0.00000 0.00000 0.00000 2.04659 R13 2.63481 -0.00000 0.00000 -0.00000 -0.00000 2.63481 R14 2.04736 0.00000 -0.00000 0.00001 0.00000 2.04736 R15 2.62012 -0.00000 -0.00000 0.00000 -0.00000 2.62012 R16 2.04688 0.00000 -0.00000 0.00001 0.00001 2.04688 R17 2.04489 0.00000 -0.00000 0.00001 0.00001 2.04490 R18 2.63713 -0.00001 -0.00001 -0.00002 -0.00002 2.63710 R19 2.63635 0.00002 0.00000 0.00005 0.00005 2.63640 R20 2.62995 0.00000 0.00001 0.00001 0.00001 2.62997 R21 2.05004 0.00000 -0.00000 0.00002 0.00002 2.05005 R22 2.62952 -0.00000 -0.00001 -0.00000 -0.00001 2.62951 R23 2.04753 0.00000 -0.00000 0.00001 0.00000 2.04753 R24 2.63125 0.00001 0.00000 0.00002 0.00003 2.63127 R25 2.04738 0.00000 -0.00000 0.00001 0.00001 2.04739 R26 2.62898 -0.00001 -0.00001 -0.00000 -0.00001 2.62896 R27 2.04757 -0.00000 -0.00000 0.00000 0.00000 2.04757 R28 2.04772 0.00001 0.00001 -0.00000 0.00001 2.04773 R29 1.82472 0.00000 -0.00001 0.00002 0.00001 1.82474 A1 1.97292 -0.00001 -0.00001 0.00001 0.00001 1.97292 A2 1.88685 0.00001 -0.00000 -0.00004 -0.00004 1.88680 A3 1.89143 0.00000 -0.00001 0.00007 0.00005 1.89148 A4 1.99313 0.00000 -0.00000 0.00002 0.00002 1.99315 A5 1.88302 0.00001 -0.00000 0.00005 0.00005 1.88307 A6 1.82873 -0.00001 0.00003 -0.00012 -0.00010 1.82863 A7 2.06855 0.00003 -0.00001 0.00007 0.00006 2.06861 A8 2.09847 -0.00001 0.00000 0.00001 0.00001 2.09848 A9 2.11579 -0.00002 0.00001 -0.00008 -0.00007 2.11572 A10 2.14358 0.00002 0.00000 0.00005 0.00005 2.14363 A11 2.06239 -0.00002 0.00000 -0.00005 -0.00005 2.06234 A12 2.07720 -0.00000 -0.00000 -0.00000 -0.00000 2.07720 A13 2.10004 -0.00000 0.00000 -0.00001 -0.00001 2.10003 A14 2.10514 0.00001 -0.00000 0.00004 0.00003 2.10518 A15 2.07787 -0.00000 -0.00000 -0.00003 -0.00003 2.07784 A16 2.09681 0.00000 0.00000 0.00001 0.00001 2.09682 A17 2.09004 -0.00000 0.00000 -0.00002 -0.00002 2.09002 A18 2.09633 0.00000 -0.00000 0.00001 0.00001 2.09634 A19 2.09415 -0.00000 -0.00000 -0.00001 -0.00001 2.09415 A20 2.09431 0.00000 -0.00000 0.00002 0.00001 2.09433 A21 2.09472 -0.00000 0.00000 -0.00001 -0.00001 2.09471 A22 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A23 2.09587 0.00000 -0.00000 0.00001 0.00001 2.09588 A24 2.09376 -0.00000 -0.00000 -0.00001 -0.00001 2.09375 A25 2.10459 0.00000 -0.00000 0.00001 0.00001 2.10461 A26 2.07349 -0.00000 -0.00001 0.00000 -0.00000 2.07348 A27 2.10510 -0.00000 0.00001 -0.00002 -0.00001 2.10509 A28 2.07760 0.00000 -0.00000 0.00003 0.00003 2.07763 A29 2.13211 -0.00000 0.00001 -0.00003 -0.00002 2.13208 A30 2.07344 -0.00000 -0.00001 -0.00000 -0.00001 2.07343 A31 2.10833 -0.00000 0.00001 -0.00001 -0.00000 2.10833 A32 2.08804 0.00000 0.00000 0.00000 0.00000 2.08805 A33 2.08680 -0.00000 -0.00001 0.00001 0.00000 2.08680 A34 2.09434 0.00000 -0.00000 0.00001 0.00001 2.09435 A35 2.09115 -0.00000 0.00000 -0.00002 -0.00002 2.09113 A36 2.09765 -0.00000 0.00000 0.00000 0.00001 2.09766 A37 2.08734 0.00000 -0.00000 0.00001 0.00001 2.08735 A38 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A39 2.09742 -0.00000 -0.00000 -0.00000 -0.00001 2.09742 A40 2.09862 -0.00000 0.00000 -0.00003 -0.00002 2.09860 A41 2.09557 0.00000 0.00000 0.00001 0.00001 2.09558 A42 2.08899 0.00000 -0.00000 0.00002 0.00002 2.08901 A43 2.10427 0.00000 0.00000 0.00002 0.00002 2.10429 A44 2.10381 0.00000 0.00004 -0.00004 -0.00000 2.10380 A45 2.07510 -0.00001 -0.00004 0.00002 -0.00002 2.07508 A46 1.91235 -0.00001 -0.00002 -0.00003 -0.00005 1.91230 D1 2.80215 0.00000 0.00008 0.00003 0.00011 2.80226 D2 -0.36817 0.00000 0.00008 0.00009 0.00017 -0.36799 D3 -1.25707 0.00000 0.00007 0.00004 0.00011 -1.25696 D4 1.85580 0.00000 0.00008 0.00010 0.00017 1.85597 D5 0.71587 -0.00000 0.00010 -0.00010 0.00000 0.71587 D6 -2.45445 -0.00000 0.00010 -0.00003 0.00007 -2.45439 D7 -1.64506 0.00000 -0.00026 -0.00003 -0.00029 -1.64534 D8 1.48661 -0.00000 -0.00026 -0.00007 -0.00033 1.48628 D9 2.47124 0.00000 -0.00025 -0.00000 -0.00026 2.47099 D10 -0.68028 -0.00000 -0.00025 -0.00004 -0.00030 -0.68057 D11 0.44606 0.00000 -0.00028 0.00010 -0.00018 0.44588 D12 -2.70546 0.00000 -0.00029 0.00006 -0.00022 -2.70569 D13 -1.00589 0.00000 -0.00026 -0.00002 -0.00027 -1.00617 D14 1.20638 -0.00001 -0.00027 -0.00001 -0.00028 1.20610 D15 -3.02030 -0.00000 -0.00025 -0.00002 -0.00027 -3.02057 D16 0.04037 -0.00000 -0.00017 0.00006 -0.00011 0.04026 D17 -3.09500 -0.00000 -0.00012 0.00001 -0.00011 -3.09511 D18 -3.07220 -0.00000 -0.00017 -0.00001 -0.00018 -3.07238 D19 0.07561 -0.00000 -0.00012 -0.00005 -0.00018 0.07544 D20 -3.13493 0.00000 0.00004 0.00001 0.00005 -3.13488 D21 0.02472 0.00000 0.00004 0.00002 0.00006 0.02478 D22 0.00040 0.00000 -0.00001 0.00006 0.00005 0.00044 D23 -3.12314 0.00000 -0.00001 0.00006 0.00006 -3.12308 D24 3.13166 0.00000 -0.00003 0.00002 -0.00001 3.13165 D25 -0.00573 -0.00000 -0.00002 -0.00003 -0.00005 -0.00579 D26 -0.00395 0.00000 0.00001 -0.00002 -0.00000 -0.00396 D27 -3.14135 -0.00000 0.00002 -0.00007 -0.00005 -3.14140 D28 0.00309 -0.00000 -0.00000 -0.00003 -0.00003 0.00306 D29 -3.13707 -0.00000 -0.00000 -0.00003 -0.00003 -3.13710 D30 3.12691 -0.00000 -0.00000 -0.00004 -0.00004 3.12687 D31 -0.01325 -0.00000 -0.00000 -0.00004 -0.00004 -0.01329 D32 -0.00306 -0.00000 0.00001 -0.00003 -0.00002 -0.00308 D33 3.13865 0.00000 -0.00000 0.00001 0.00000 3.13866 D34 3.13709 -0.00000 0.00001 -0.00003 -0.00003 3.13707 D35 -0.00438 -0.00000 -0.00000 0.00001 0.00000 -0.00438 D36 -0.00048 0.00000 -0.00000 0.00007 0.00007 -0.00042 D37 3.14037 0.00000 -0.00000 0.00006 0.00005 3.14042 D38 3.14099 0.00000 0.00001 0.00003 0.00004 3.14103 D39 -0.00134 0.00000 0.00001 0.00002 0.00003 -0.00131 D40 0.00401 -0.00000 -0.00001 -0.00005 -0.00005 0.00396 D41 3.14133 0.00000 -0.00002 0.00001 -0.00001 3.14132 D42 -3.13684 -0.00000 -0.00001 -0.00003 -0.00004 -3.13688 D43 0.00048 0.00000 -0.00002 0.00002 0.00001 0.00048 D44 3.12549 -0.00000 -0.00001 -0.00004 -0.00005 3.12544 D45 -0.02026 -0.00000 -0.00001 -0.00004 -0.00005 -0.02031 D46 -0.00651 -0.00000 -0.00001 -0.00000 -0.00001 -0.00652 D47 3.13092 -0.00000 -0.00001 0.00000 -0.00001 3.13092 D48 -3.13061 0.00000 -0.00000 0.00006 0.00005 -3.13055 D49 0.01475 0.00000 -0.00003 0.00000 -0.00002 0.01473 D50 0.00108 0.00000 -0.00001 0.00002 0.00001 0.00109 D51 -3.13674 -0.00000 -0.00003 -0.00003 -0.00006 -3.13681 D52 0.00659 0.00000 0.00002 -0.00002 -0.00001 0.00659 D53 3.13824 0.00000 0.00000 0.00004 0.00004 3.13827 D54 -3.13084 0.00000 0.00002 -0.00003 -0.00001 -3.13085 D55 0.00080 0.00000 0.00000 0.00004 0.00004 0.00084 D56 -0.00116 0.00000 -0.00001 0.00003 0.00002 -0.00114 D57 3.13502 -0.00000 -0.00002 0.00001 -0.00001 3.13502 D58 -3.13276 0.00000 0.00001 -0.00003 -0.00002 -3.13279 D59 0.00342 -0.00000 0.00000 -0.00005 -0.00005 0.00337 D60 -0.00423 -0.00000 -0.00001 -0.00001 -0.00002 -0.00424 D61 3.13886 -0.00000 0.00001 -0.00004 -0.00003 3.13883 D62 -3.14041 0.00000 -0.00000 0.00001 0.00001 -3.14040 D63 0.00267 0.00000 0.00001 -0.00001 0.00000 0.00267 D64 0.00427 0.00000 0.00001 -0.00001 0.00000 0.00427 D65 -3.14103 0.00000 0.00004 0.00004 0.00008 -3.14095 D66 -3.13880 0.00000 -0.00000 0.00001 0.00001 -3.13880 D67 -0.00092 0.00000 0.00002 0.00006 0.00008 -0.00084 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-6.814830D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5128 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4327 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0899 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4927 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2178 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4004 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4016 -DE/DX = 0.0 ! ! R9 R(4,5) 1.39 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3917 -DE/DX = 0.0 ! ! R12 R(5,12) 1.083 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3943 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3865 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3955 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3951 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3917 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0848 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3915 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3924 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3912 -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) 0.9656 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.0397 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.1083 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.3707 -DE/DX = 0.0 ! ! A4 A(15,1,26) 114.198 -DE/DX = 0.0 ! ! A5 A(15,1,28) 107.8891 -DE/DX = 0.0 ! ! A6 A(26,1,28) 104.7786 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5193 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.2337 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.226 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.8178 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.1662 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0151 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3233 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.6157 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.053 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1384 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7507 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1109 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9862 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9952 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0186 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9522 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0844 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9634 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5842 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.802 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.6134 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.0378 -DE/DX = 0.0 ! ! A29 A(1,15,20) 122.1606 -DE/DX = 0.0 ! ! A30 A(16,15,20) 118.7992 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.7986 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.6361 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.5648 -DE/DX = 0.0 ! ! A34 A(16,17,18) 119.9968 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.8142 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1865 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.5957 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.2301 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1735 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2421 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0673 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.6906 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.566 -DE/DX = 0.0 ! ! A44 A(15,20,21) 120.5392 -DE/DX = 0.0 ! ! A45 A(19,20,21) 118.8945 -DE/DX = 0.0 ! ! A46 A(1,26,27) 109.5698 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 160.5515 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -21.0944 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -72.0246 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 106.3296 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 41.016 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -140.6298 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -94.2548 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 85.1763 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 141.5919 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -38.977 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 25.5573 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -155.0116 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -57.6335 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) 69.1204 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -173.0503 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 2.3131 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -177.3305 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -176.024 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 4.3323 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -179.6181 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 1.4165 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.0227 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -178.9427 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 179.431 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -0.3286 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2265 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -179.9861 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.1771 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.7407 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.1585 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.7592 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.1753 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.8315 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.7421 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.251 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.0276 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.93 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.9656 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.0768 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.2298 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.985 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.7279 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.0273 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 179.0775 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -1.1609 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.3729 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.3887 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -179.3706 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 0.8454 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.0618 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.7222 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.3776 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.8076 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.3841 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.0458 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.0664 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.6236 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.4942 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1958 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.2421 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.8432 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) -179.9323 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.1531 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.2448 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -179.9677 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.8403 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.0527 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042825 0.242422 -0.003313 2 6 0 -0.007780 -0.045017 1.520262 3 6 0 1.315291 -0.067731 2.210998 4 6 0 2.520334 0.205558 1.551958 5 6 0 3.724585 0.162031 2.244676 6 6 0 3.740454 -0.157608 3.599117 7 6 0 2.546183 -0.431373 4.264541 8 6 0 1.343604 -0.384296 3.576072 9 1 0 0.410470 -0.595086 4.081830 10 1 0 2.556793 -0.681426 5.318391 11 1 0 4.680707 -0.193539 4.136164 12 1 0 4.650632 0.379119 1.726778 13 1 0 2.526992 0.469195 0.503594 14 8 0 -1.044382 -0.216789 2.135870 15 6 0 -1.326972 -0.211179 -0.662031 16 6 0 -1.375309 -1.474072 -1.253814 17 6 0 -2.543347 -1.935919 -1.853185 18 6 0 -3.679195 -1.132408 -1.874147 19 6 0 -3.638164 0.131665 -1.291738 20 6 0 -2.470636 0.587358 -0.687879 21 1 0 -2.463191 1.574445 -0.240878 22 1 0 -4.517411 0.764719 -1.305930 23 1 0 -4.588697 -1.485740 -2.345081 24 1 0 -2.562154 -2.917908 -2.310711 25 1 0 -0.490925 -2.102337 -1.250304 26 8 0 0.261489 1.628248 -0.202139 27 1 0 -0.371917 2.171431 0.283802 28 1 0 0.781816 -0.293466 -0.473020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550849 0.000000 3 C 2.616074 1.492698 0.000000 4 C 2.998335 2.540700 1.400410 0.000000 5 C 4.387858 3.807649 2.420459 1.389954 0.000000 6 C 5.239344 4.287607 2.795777 2.410693 1.391736 7 C 5.037017 3.768696 2.421647 2.786477 2.412594 8 C 3.889338 2.483485 1.401585 2.414468 2.782114 9 H 4.194674 2.653138 2.144019 3.390104 3.864158 10 H 5.994334 4.626860 3.402035 3.869636 3.394536 11 H 6.295799 5.370932 3.879190 3.391844 2.149029 12 H 5.004043 4.682238 3.399801 2.144495 1.083010 13 H 2.629133 2.779046 2.161420 1.081026 2.135403 14 O 2.406262 1.217794 2.365569 3.636830 4.785226 15 C 1.512844 2.555442 3.905947 4.458383 5.840073 16 C 2.507113 3.407027 4.606739 5.086212 6.397279 17 C 3.797342 4.624366 5.907351 6.466977 7.776942 18 C 4.314321 5.117003 6.539636 7.208503 8.570661 19 C 3.820833 4.595459 6.070060 6.783742 8.168060 20 C 2.545953 3.367706 4.813094 5.483833 6.867426 21 H 2.772886 3.428311 4.794305 5.470250 6.816264 22 H 4.689512 5.383289 6.861644 7.616432 8.994472 23 H 5.397719 6.164524 7.591158 8.281650 9.638033 24 H 4.653901 5.427217 6.603328 7.106894 8.352285 25 H 2.693265 3.484542 4.402573 4.716644 5.925603 26 O 1.432709 2.416400 3.132104 3.194259 4.486617 27 H 1.977830 2.563995 3.402146 3.719945 4.966290 28 H 1.089877 2.158325 2.745816 2.715144 4.031531 6 7 8 9 10 6 C 0.000000 7 C 1.394280 0.000000 8 C 2.407656 1.386508 0.000000 9 H 3.393109 2.149757 1.082110 0.000000 10 H 2.152054 1.083161 2.143780 2.478556 0.000000 11 H 1.083414 2.151566 3.389152 4.289418 2.479254 12 H 2.149920 3.394974 3.865117 4.947153 4.290524 13 H 3.383435 3.867314 3.401319 4.291402 4.950463 14 O 5.003923 4.179647 2.793692 2.458956 4.828332 15 C 6.621107 6.270640 5.012331 5.066588 7.146342 16 C 7.173217 6.849640 5.648707 5.694798 7.699584 17 C 8.507416 8.098985 6.855126 6.763673 8.889133 18 C 9.271356 8.770991 7.449367 7.244843 9.530138 19 C 8.857095 8.332790 6.984253 6.767188 9.095736 20 C 7.583597 7.122693 5.802914 5.696409 7.934742 21 H 7.498718 7.029647 5.735630 5.625887 7.822702 22 H 9.648963 9.074974 7.713991 7.427048 9.798843 23 H 10.318535 9.782909 8.453722 8.190856 10.508746 24 H 9.070181 8.689759 7.505221 7.422707 9.455616 25 H 6.723349 6.513806 5.441605 5.613909 7.379385 26 O 5.453625 5.423385 4.415448 4.828852 6.409311 27 H 5.772982 5.579980 4.507082 4.763483 6.485616 28 H 5.035305 5.057322 4.088888 4.579906 6.069720 11 12 13 14 15 11 H 0.000000 12 H 2.476688 0.000000 13 H 4.274725 2.452375 0.000000 14 O 6.064516 5.740701 3.986177 0.000000 15 C 7.688640 6.464256 4.083458 2.812142 0.000000 16 C 8.207738 6.973537 4.700290 3.630459 1.395508 17 C 9.544377 8.362348 6.086651 4.595092 2.423457 18 C 10.338920 9.199859 6.836340 4.884756 2.801936 19 C 9.938384 8.824784 6.430108 4.312496 2.419852 20 C 8.661576 7.522393 5.139052 3.264110 1.395098 21 H 8.562683 7.477096 5.165050 3.297040 2.157966 22 H 10.730331 9.664317 7.279101 4.987111 3.397924 23 H 11.384119 10.267567 7.910104 5.852463 3.885359 24 H 10.071912 8.899213 6.729947 5.419572 3.401500 25 H 7.707355 6.438653 4.335523 3.915071 2.149772 26 O 6.455174 4.954354 2.640827 3.252038 2.473500 27 H 6.779586 5.524542 3.368914 3.096120 2.735610 28 H 6.037874 4.501025 2.140343 3.185465 2.118839 16 17 18 19 20 16 C 0.000000 17 C 1.391711 0.000000 18 C 2.410278 1.391482 0.000000 19 C 2.774949 2.405983 1.392396 0.000000 20 C 2.401982 2.780315 2.413595 1.391194 0.000000 21 H 3.391605 3.863757 3.387224 2.136932 1.083608 22 H 3.858459 3.389670 2.150481 1.083528 2.145398 23 H 3.393650 2.151298 1.083428 2.151522 3.395620 24 H 2.147160 1.083506 2.150902 3.390576 3.863787 25 H 1.084834 2.145599 3.390429 3.859741 3.386744 26 O 3.661901 4.826629 5.093704 4.316744 2.963765 27 H 4.081758 5.113917 5.148804 4.160690 2.803226 28 H 2.580050 3.957172 4.750537 4.515225 3.376456 21 22 23 24 25 21 H 0.000000 22 H 2.451492 0.000000 23 H 4.279040 2.479815 0.000000 24 H 4.947246 4.288864 2.481766 0.000000 25 H 4.292727 4.943247 4.286078 2.465686 0.000000 26 O 2.725486 4.980152 6.149262 5.752093 3.947410 27 H 2.237210 4.657382 6.169859 6.118007 4.542327 28 H 3.751407 5.467659 5.811070 4.631084 2.344367 26 27 28 26 O 0.000000 27 H 0.965603 0.000000 28 H 2.009254 2.824818 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 0.482977 -0.770652 0.123534 2 6 0 -0.479167 0.432128 0.304451 3 6 0 -1.935565 0.224024 0.051973 4 6 0 -2.475453 -1.020669 -0.295027 5 6 0 -3.839508 -1.154055 -0.526407 6 6 0 -4.678038 -0.048592 -0.418018 7 6 0 -4.150464 1.195081 -0.073110 8 6 0 -2.790647 1.329073 0.162157 9 1 0 -2.369773 2.289256 0.430254 10 1 0 -4.801449 2.056736 0.010585 11 1 0 -5.740516 -0.154632 -0.601545 12 1 0 -4.247759 -2.121889 -0.790108 13 1 0 -1.842334 -1.893632 -0.370614 14 8 0 -0.050248 1.510277 0.674108 15 6 0 1.926071 -0.352922 -0.054448 16 6 0 2.433274 -0.202182 -1.345751 17 6 0 3.749842 0.199096 -1.551872 18 6 0 4.579917 0.447665 -0.463106 19 6 0 4.084167 0.293614 0.828894 20 6 0 2.765652 -0.101477 1.030990 21 1 0 2.402465 -0.214084 2.045693 22 1 0 4.724582 0.482669 1.682217 23 1 0 5.607242 0.754339 -0.619215 24 1 0 4.128042 0.308048 -2.561367 25 1 0 1.795223 -0.403788 -2.199631 26 8 0 0.264860 -1.682281 1.207052 27 1 0 0.407697 -1.227006 2.046523 28 1 0 0.181344 -1.320781 -0.767649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5562859 0.2533020 0.2472551 ********************************************************************** 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 -- -19.14999 -19.13200 -10.27788 -10.24684 -10.19790 Alpha occ. eigenvalues -- -10.19339 -10.19140 -10.19096 -10.18978 -10.18697 Alpha occ. eigenvalues -- -10.18674 -10.18202 -10.18152 -10.18060 -10.18036 Alpha occ. eigenvalues -- -10.17942 -1.06870 -1.04472 -0.87682 -0.86972 Alpha occ. eigenvalues -- -0.78976 -0.77546 -0.76500 -0.75703 -0.71334 Alpha occ. eigenvalues -- -0.64877 -0.62336 -0.61721 -0.60188 -0.57532 Alpha occ. eigenvalues -- -0.55190 -0.53162 -0.50054 -0.48968 -0.48210 Alpha occ. eigenvalues -- -0.46868 -0.45665 -0.45125 -0.44695 -0.44080 Alpha occ. eigenvalues -- -0.43422 -0.42912 -0.41035 -0.39205 -0.37662 Alpha occ. eigenvalues -- -0.37468 -0.37226 -0.36344 -0.35760 -0.35258 Alpha occ. eigenvalues -- -0.32162 -0.27568 -0.27318 -0.27147 -0.26326 Alpha occ. eigenvalues -- -0.25941 Alpha virt. eigenvalues -- -0.08205 -0.02931 -0.02454 -0.02256 -0.00409 Alpha virt. eigenvalues -- 0.00809 0.00936 0.01856 0.02426 0.02656 Alpha virt. eigenvalues -- 0.03810 0.03995 0.04275 0.04810 0.05234 Alpha virt. eigenvalues -- 0.05605 0.06030 0.06590 0.07395 0.08107 Alpha virt. eigenvalues -- 0.08373 0.08637 0.09157 0.10213 0.11150 Alpha virt. eigenvalues -- 0.11360 0.11588 0.11896 0.12335 0.12493 Alpha virt. eigenvalues -- 0.13223 0.13419 0.14109 0.14413 0.14849 Alpha virt. eigenvalues -- 0.14903 0.15223 0.15761 0.16073 0.16743 Alpha virt. eigenvalues -- 0.17032 0.17051 0.17349 0.17783 0.18705 Alpha virt. eigenvalues -- 0.19004 0.19285 0.19626 0.19854 0.20002 Alpha virt. eigenvalues -- 0.20344 0.20533 0.20750 0.21101 0.21390 Alpha virt. eigenvalues -- 0.21491 0.21765 0.21976 0.22922 0.23265 Alpha virt. eigenvalues -- 0.23425 0.23882 0.24072 0.24509 0.24872 Alpha virt. eigenvalues -- 0.25158 0.25446 0.26098 0.26840 0.27307 Alpha virt. eigenvalues -- 0.28102 0.28620 0.28946 0.29330 0.29642 Alpha virt. eigenvalues -- 0.30020 0.30246 0.30705 0.31713 0.31978 Alpha virt. eigenvalues -- 0.32623 0.32889 0.33225 0.34065 0.34168 Alpha virt. eigenvalues -- 0.34536 0.35267 0.36912 0.36985 0.37963 Alpha virt. eigenvalues -- 0.39979 0.42530 0.43177 0.43975 0.44610 Alpha virt. eigenvalues -- 0.46341 0.47616 0.48006 0.49693 0.50280 Alpha virt. eigenvalues -- 0.50622 0.50853 0.50908 0.51406 0.51946 Alpha virt. eigenvalues -- 0.52500 0.52778 0.53140 0.53415 0.53989 Alpha virt. eigenvalues -- 0.54603 0.55286 0.55780 0.56335 0.57185 Alpha virt. eigenvalues -- 0.58202 0.58695 0.59227 0.60282 0.61401 Alpha virt. eigenvalues -- 0.61770 0.62016 0.62574 0.63549 0.63669 Alpha virt. eigenvalues -- 0.64178 0.64256 0.64626 0.64797 0.65349 Alpha virt. eigenvalues -- 0.66251 0.66967 0.67284 0.68249 0.69281 Alpha virt. eigenvalues -- 0.70084 0.70417 0.70579 0.70919 0.71368 Alpha virt. eigenvalues -- 0.71842 0.72411 0.74099 0.74757 0.74805 Alpha virt. eigenvalues -- 0.75272 0.76219 0.76898 0.77683 0.77976 Alpha virt. eigenvalues -- 0.79231 0.79731 0.80495 0.80837 0.81027 Alpha virt. eigenvalues -- 0.81325 0.81998 0.82414 0.82767 0.83313 Alpha virt. eigenvalues -- 0.83638 0.84203 0.84709 0.85146 0.85517 Alpha virt. eigenvalues -- 0.86867 0.88318 0.88525 0.89953 0.92459 Alpha virt. eigenvalues -- 0.93115 0.95999 0.96985 0.99374 0.99739 Alpha virt. eigenvalues -- 1.00570 1.01981 1.03152 1.04039 1.07016 Alpha virt. eigenvalues -- 1.07375 1.07852 1.09498 1.10414 1.12009 Alpha virt. eigenvalues -- 1.13497 1.13981 1.15713 1.17076 1.17638 Alpha virt. eigenvalues -- 1.17810 1.19089 1.20085 1.21168 1.21747 Alpha virt. eigenvalues -- 1.23018 1.23426 1.24304 1.25134 1.25566 Alpha virt. eigenvalues -- 1.27313 1.28023 1.29855 1.30479 1.31506 Alpha virt. eigenvalues -- 1.32364 1.32620 1.32971 1.33458 1.33609 Alpha virt. eigenvalues -- 1.34955 1.35610 1.36041 1.36494 1.37027 Alpha virt. eigenvalues -- 1.38300 1.38964 1.40396 1.43192 1.45059 Alpha virt. eigenvalues -- 1.48024 1.48694 1.49098 1.51319 1.51720 Alpha virt. eigenvalues -- 1.54563 1.54978 1.56409 1.56515 1.57835 Alpha virt. eigenvalues -- 1.58905 1.59154 1.60856 1.61615 1.62381 Alpha virt. eigenvalues -- 1.64199 1.65400 1.66510 1.67269 1.69661 Alpha virt. eigenvalues -- 1.70441 1.72959 1.73943 1.76914 1.77837 Alpha virt. eigenvalues -- 1.78282 1.78601 1.79818 1.81111 1.82910 Alpha virt. eigenvalues -- 1.88867 1.92225 1.93104 1.95201 1.96634 Alpha virt. eigenvalues -- 1.98112 1.98918 2.00762 2.03207 2.03305 Alpha virt. eigenvalues -- 2.10753 2.12433 2.16133 2.18705 2.20244 Alpha virt. eigenvalues -- 2.21810 2.22855 2.25576 2.27321 2.33175 Alpha virt. eigenvalues -- 2.33534 2.33730 2.34193 2.36955 2.41992 Alpha virt. eigenvalues -- 2.43524 2.52183 2.54281 2.56017 2.59361 Alpha virt. eigenvalues -- 2.61375 2.63977 2.64646 2.66544 2.66739 Alpha virt. eigenvalues -- 2.67104 2.67312 2.68170 2.69122 2.73944 Alpha virt. eigenvalues -- 2.74739 2.75196 2.75364 2.76616 2.77456 Alpha virt. eigenvalues -- 2.77942 2.78753 2.81400 2.82868 2.83365 Alpha virt. eigenvalues -- 2.83873 2.84081 2.85838 2.88228 2.89319 Alpha virt. eigenvalues -- 2.90959 2.94177 2.96301 2.96840 2.98351 Alpha virt. eigenvalues -- 2.99827 3.02995 3.04360 3.07033 3.08363 Alpha virt. eigenvalues -- 3.10978 3.11018 3.11721 3.12197 3.12729 Alpha virt. eigenvalues -- 3.14466 3.14974 3.16499 3.17468 3.18935 Alpha virt. eigenvalues -- 3.20682 3.22355 3.25859 3.28039 3.28822 Alpha virt. eigenvalues -- 3.29054 3.29416 3.29575 3.30654 3.31141 Alpha virt. eigenvalues -- 3.31693 3.31944 3.33795 3.35415 3.36282 Alpha virt. eigenvalues -- 3.39418 3.40213 3.40553 3.42961 3.43955 Alpha virt. eigenvalues -- 3.46133 3.46382 3.47106 3.47902 3.48768 Alpha virt. eigenvalues -- 3.51036 3.52463 3.53825 3.55180 3.56444 Alpha virt. eigenvalues -- 3.56723 3.57001 3.57599 3.58623 3.58924 Alpha virt. eigenvalues -- 3.60333 3.60710 3.61894 3.62785 3.63618 Alpha virt. eigenvalues -- 3.64580 3.66079 3.67026 3.68334 3.71686 Alpha virt. eigenvalues -- 3.72683 3.74160 3.74827 3.75608 3.75903 Alpha virt. eigenvalues -- 3.76895 3.77788 3.79000 3.80306 3.80600 Alpha virt. eigenvalues -- 3.83717 3.86362 3.87921 3.89353 3.90349 Alpha virt. eigenvalues -- 3.90877 3.92047 3.92943 3.94136 3.94287 Alpha virt. eigenvalues -- 3.95199 3.96623 3.97646 3.98379 4.02191 Alpha virt. eigenvalues -- 4.07136 4.09608 4.10748 4.12417 4.15943 Alpha virt. eigenvalues -- 4.21763 4.27453 4.35173 4.53206 4.53273 Alpha virt. eigenvalues -- 4.56959 4.58825 4.64465 4.67803 4.81954 Alpha virt. eigenvalues -- 4.82757 4.86434 4.93347 5.09309 5.19933 Alpha virt. eigenvalues -- 5.29049 5.29470 5.39487 5.48663 5.77448 Alpha virt. eigenvalues -- 6.06841 6.82125 6.87773 6.89235 6.98922 Alpha virt. eigenvalues -- 7.05483 7.09055 7.19091 7.24980 7.30243 Alpha virt. eigenvalues -- 7.36169 23.65633 23.69650 23.90732 23.96270 Alpha virt. eigenvalues -- 23.99990 24.00255 24.05286 24.06404 24.09380 Alpha virt. eigenvalues -- 24.11319 24.12028 24.13644 24.19517 24.21563 Alpha virt. eigenvalues -- 50.00289 50.06660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.981430 -3.353435 1.689329 0.087226 -0.615197 0.075324 2 C -3.353435 15.250611 -7.645217 -0.958154 0.743246 -0.116091 3 C 1.689329 -7.645217 13.468686 0.837919 -0.685468 -0.546240 4 C 0.087226 -0.958154 0.837919 8.042564 -0.633985 0.182522 5 C -0.615197 0.743246 -0.685468 -0.633985 7.181523 0.258434 6 C 0.075324 -0.116091 -0.546240 0.182522 0.258434 5.382143 7 C -0.212966 -0.320104 0.168561 -0.257257 0.376894 0.291417 8 C -0.247469 2.213021 -2.186849 -1.348943 -0.700339 0.211136 9 H 0.006404 0.017404 -0.110910 0.003028 -0.006887 0.026773 10 H 0.000026 0.003919 0.017911 -0.006858 0.020808 -0.077778 11 H -0.000029 -0.000662 -0.003034 0.017809 -0.066975 0.451065 12 H 0.003267 -0.005130 0.038640 -0.032361 0.410739 -0.085703 13 H -0.009147 0.032146 -0.122437 0.449515 -0.026534 0.017924 14 O 0.191605 -0.035357 0.198898 -0.050555 -0.020075 -0.003180 15 C -1.256593 0.063182 -0.128703 0.392929 0.266435 -0.009475 16 C 1.483902 -0.574463 0.257614 -0.103748 -0.097542 0.007798 17 C -0.280765 0.056146 0.000013 0.064491 0.013708 -0.000159 18 C -0.055479 -0.028884 0.029214 -0.004533 -0.002261 0.000373 19 C 0.135830 0.207237 -0.177362 -0.021714 0.006805 -0.001740 20 C -1.306050 0.589568 -0.254607 -0.053964 0.030222 -0.001199 21 H -0.027653 0.007674 -0.007272 0.002266 0.000152 0.000006 22 H 0.004173 -0.000270 -0.000895 0.000087 0.000007 -0.000000 23 H -0.001107 -0.000924 0.000073 -0.000045 -0.000003 0.000000 24 H 0.005275 -0.000376 -0.000924 0.000228 0.000019 0.000000 25 H -0.005660 0.009260 -0.006016 -0.002635 -0.000086 -0.000080 26 O 0.198254 -0.275645 -0.009918 0.052977 0.021781 0.002862 27 H 0.080456 0.006299 0.025425 -0.030420 -0.008614 0.000117 28 H 0.501246 -0.028940 0.025962 0.006656 -0.010282 0.001275 7 8 9 10 11 12 1 C -0.212966 -0.247469 0.006404 0.000026 -0.000029 0.003267 2 C -0.320104 2.213021 0.017404 0.003919 -0.000662 -0.005130 3 C 0.168561 -2.186849 -0.110910 0.017911 -0.003034 0.038640 4 C -0.257257 -1.348943 0.003028 -0.006858 0.017809 -0.032361 5 C 0.376894 -0.700339 -0.006887 0.020808 -0.066975 0.410739 6 C 0.291417 0.211136 0.026773 -0.077778 0.451065 -0.085703 7 C 6.694929 -0.874075 -0.058234 0.444498 -0.078272 0.019219 8 C -0.874075 8.779960 0.462803 -0.058689 0.023522 -0.003733 9 H -0.058234 0.462803 0.532990 -0.005378 -0.000314 0.000086 10 H 0.444498 -0.058689 -0.005378 0.554768 -0.005066 -0.000334 11 H -0.078272 0.023522 -0.000314 -0.005066 0.552777 -0.005051 12 H 0.019219 -0.003733 0.000086 -0.000334 -0.005051 0.553580 13 H 0.001233 -0.004481 -0.000313 0.000092 -0.000345 -0.004881 14 O 0.068350 -0.066870 0.009062 0.000135 0.000004 0.000025 15 C 0.007985 -0.423040 -0.003331 0.000064 -0.000027 -0.000173 16 C 0.003661 0.081981 0.000680 0.000002 -0.000016 0.000113 17 C 0.003853 -0.028639 -0.000089 0.000001 -0.000001 0.000010 18 C -0.000090 0.004439 -0.000005 -0.000000 -0.000000 -0.000001 19 C -0.003666 0.000301 0.000220 -0.000000 0.000000 0.000003 20 C -0.011192 0.088840 0.000201 -0.000014 0.000005 -0.000042 21 H -0.000031 -0.000373 0.000003 0.000000 -0.000000 0.000000 22 H -0.000002 0.000005 0.000000 0.000000 0.000000 0.000000 23 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 -0.000000 24 H -0.000011 -0.000111 0.000000 0.000000 -0.000000 0.000000 25 H 0.000107 0.001003 0.000003 0.000000 -0.000000 0.000000 26 O 0.016947 -0.019266 -0.000052 -0.000007 0.000005 -0.000074 27 H -0.000400 0.021368 0.000005 -0.000000 -0.000000 0.000001 28 H -0.001346 0.018750 -0.000004 0.000000 -0.000001 0.000011 13 14 15 16 17 18 1 C -0.009147 0.191605 -1.256593 1.483902 -0.280765 -0.055479 2 C 0.032146 -0.035357 0.063182 -0.574463 0.056146 -0.028884 3 C -0.122437 0.198898 -0.128703 0.257614 0.000013 0.029214 4 C 0.449515 -0.050555 0.392929 -0.103748 0.064491 -0.004533 5 C -0.026534 -0.020075 0.266435 -0.097542 0.013708 -0.002261 6 C 0.017924 -0.003180 -0.009475 0.007798 -0.000159 0.000373 7 C 0.001233 0.068350 0.007985 0.003661 0.003853 -0.000090 8 C -0.004481 -0.066870 -0.423040 0.081981 -0.028639 0.004439 9 H -0.000313 0.009062 -0.003331 0.000680 -0.000089 -0.000005 10 H 0.000092 0.000135 0.000064 0.000002 0.000001 -0.000000 11 H -0.000345 0.000004 -0.000027 -0.000016 -0.000001 -0.000000 12 H -0.004881 0.000025 -0.000173 0.000113 0.000010 -0.000001 13 H 0.543235 0.000074 -0.001495 0.001637 -0.001221 0.000074 14 O 0.000074 8.254825 0.080800 0.000107 0.001206 0.001161 15 C -0.001495 0.080800 7.785628 -1.473581 0.425385 -0.430869 16 C 0.001637 0.000107 -1.473581 9.296580 -0.795124 0.184481 17 C -0.001221 0.001206 0.425385 -0.795124 6.013034 0.254574 18 C 0.000074 0.001161 -0.430869 0.184481 0.254574 5.352025 19 C -0.000135 -0.078490 -0.294170 -0.517863 0.394046 0.272350 20 C -0.002069 -0.070114 0.657768 -1.857371 -0.198421 0.181611 21 H 0.000001 -0.003093 -0.032446 0.026810 -0.004298 0.018341 22 H 0.000000 -0.000019 0.022411 -0.014534 0.029531 -0.083575 23 H 0.000000 0.000014 -0.011457 0.038833 -0.091701 0.467438 24 H 0.000000 -0.000041 0.016242 -0.053935 0.446471 -0.083150 25 H 0.000029 -0.000489 -0.082782 0.472271 -0.071677 0.019643 26 O 0.000811 -0.000673 0.160702 -0.012990 0.001966 -0.001006 27 H -0.000482 -0.004312 -0.090854 0.022964 0.000824 0.000485 28 H -0.001171 0.000908 -0.188291 0.086267 0.003440 -0.000857 19 20 21 22 23 24 1 C 0.135830 -1.306050 -0.027653 0.004173 -0.001107 0.005275 2 C 0.207237 0.589568 0.007674 -0.000270 -0.000924 -0.000376 3 C -0.177362 -0.254607 -0.007272 -0.000895 0.000073 -0.000924 4 C -0.021714 -0.053964 0.002266 0.000087 -0.000045 0.000228 5 C 0.006805 0.030222 0.000152 0.000007 -0.000003 0.000019 6 C -0.001740 -0.001199 0.000006 -0.000000 0.000000 0.000000 7 C -0.003666 -0.011192 -0.000031 -0.000002 -0.000000 -0.000011 8 C 0.000301 0.088840 -0.000373 0.000005 0.000001 -0.000111 9 H 0.000220 0.000201 0.000003 0.000000 -0.000000 0.000000 10 H -0.000000 -0.000014 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000005 -0.000000 0.000000 0.000000 -0.000000 12 H 0.000003 -0.000042 0.000000 0.000000 -0.000000 0.000000 13 H -0.000135 -0.002069 0.000001 0.000000 0.000000 0.000000 14 O -0.078490 -0.070114 -0.003093 -0.000019 0.000014 -0.000041 15 C -0.294170 0.657768 -0.032446 0.022411 -0.011457 0.016242 16 C -0.517863 -1.857371 0.026810 -0.014534 0.038833 -0.053935 17 C 0.394046 -0.198421 -0.004298 0.029531 -0.091701 0.446471 18 C 0.272350 0.181611 0.018341 -0.083575 0.467438 -0.083150 19 C 6.823409 -1.031865 -0.048823 0.459330 -0.091351 0.029896 20 C -1.031865 9.108523 0.400929 -0.073545 0.032689 -0.017257 21 H -0.048823 0.400929 0.576004 -0.005658 -0.000421 0.000094 22 H 0.459330 -0.073545 -0.005658 0.562516 -0.005084 -0.000366 23 H -0.091351 0.032689 -0.000421 -0.005084 0.563000 -0.005125 24 H 0.029896 -0.017257 0.000094 -0.000366 -0.005125 0.562096 25 H 0.000941 0.003721 -0.000322 0.000094 -0.000395 -0.005348 26 O 0.058767 -0.059857 0.003032 0.000085 -0.000014 0.000030 27 H 0.024012 -0.028119 0.003519 0.000019 -0.000000 0.000000 28 H 0.000663 -0.059435 0.000206 0.000025 -0.000004 -0.000032 25 26 27 28 1 C -0.005660 0.198254 0.080456 0.501246 2 C 0.009260 -0.275645 0.006299 -0.028940 3 C -0.006016 -0.009918 0.025425 0.025962 4 C -0.002635 0.052977 -0.030420 0.006656 5 C -0.000086 0.021781 -0.008614 -0.010282 6 C -0.000080 0.002862 0.000117 0.001275 7 C 0.000107 0.016947 -0.000400 -0.001346 8 C 0.001003 -0.019266 0.021368 0.018750 9 H 0.000003 -0.000052 0.000005 -0.000004 10 H 0.000000 -0.000007 -0.000000 0.000000 11 H -0.000000 0.000005 -0.000000 -0.000001 12 H 0.000000 -0.000074 0.000001 0.000011 13 H 0.000029 0.000811 -0.000482 -0.001171 14 O -0.000489 -0.000673 -0.004312 0.000908 15 C -0.082782 0.160702 -0.090854 -0.188291 16 C 0.472271 -0.012990 0.022964 0.086267 17 C -0.071677 0.001966 0.000824 0.003440 18 C 0.019643 -0.001006 0.000485 -0.000857 19 C 0.000941 0.058767 0.024012 0.000663 20 C 0.003721 -0.059857 -0.028119 -0.059435 21 H -0.000322 0.003032 0.003519 0.000206 22 H 0.000094 0.000085 0.000019 0.000025 23 H -0.000395 -0.000014 -0.000000 -0.000004 24 H -0.005348 0.000030 0.000000 -0.000032 25 H 0.557238 0.000617 0.000021 0.005573 26 O 0.000617 8.042963 0.265362 -0.068027 27 H 0.000021 0.265362 0.426171 0.009635 28 H 0.005573 -0.068027 0.009635 0.578284 Mulliken charges: 1 1 C -0.072199 2 C 0.143939 3 C 1.127606 4 C -0.635039 5 C -0.456524 6 C -0.067524 7 C -0.280006 8 C 0.055746 9 H 0.125857 10 H 0.111900 11 H 0.114605 12 H 0.111789 13 H 0.127941 14 O -0.473904 15 C 0.547756 16 C -0.464534 17 C -0.236604 18 C -0.095500 19 C -0.146628 20 C -0.068955 21 H 0.091355 22 H 0.105667 23 H 0.105584 24 H 0.106326 25 H 0.104970 26 O -0.379633 27 H 0.276520 28 H 0.119490 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047290 2 C 0.143939 3 C 1.127606 4 C -0.507099 5 C -0.344735 6 C 0.047081 7 C -0.168105 8 C 0.181603 14 O -0.473904 15 C 0.547756 16 C -0.359564 17 C -0.130278 18 C 0.010083 19 C -0.040961 20 C 0.022400 26 O -0.103113 Electronic spatial extent (au): = 4461.5617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9888 Y= -1.1667 Z= -0.9928 Tot= 2.5105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3325 YY= -99.9859 ZZ= -87.2649 XY= 1.7231 XZ= 2.1868 YZ= 1.3035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.5286 YY= -13.1248 ZZ= -0.4038 XY= 1.7231 XZ= 2.1868 YZ= 1.3035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.9055 YYY= 0.2538 ZZZ= 17.5461 XYY= -30.2639 XXY= 19.0537 XXZ= -9.7872 XZZ= 27.1017 YZZ= -5.5078 YYZ= -7.0762 XYZ= -7.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4441.8979 YYYY= -598.6498 ZZZZ= -425.2211 XXXY= 76.4065 XXXZ= 61.0571 YYYX= -7.9474 YYYZ= 14.8816 ZZZX= -10.6084 ZZZY= -17.7762 XXYY= -939.4426 XXZZ= -927.6998 YYZZ= -190.7903 XXYZ= 17.7571 YYXZ= 7.6288 ZZXY= 7.7153 N-N= 9.887601917049D+02 E-N=-3.588254885336D+03 KE= 6.885074993096D+02 B after Tr= 0.029868 -0.046142 -0.000495 Rot= 0.999836 0.015183 0.002475 0.009543 Ang= 2.07 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=1.55084869 B2=1.49269829 B3=1.40041024 B4=1.38995413 B5=1.39173646 B6=1.39428043 B7=1.40158521 B8=1.08211007 B9=1.08316078 B10=1.08341444 B11=1.08300988 B12=1.08102577 B13=1.21779376 B14=1.51284374 B15=1.39550778 B16=1.3917113 B17=1.39148189 B18=1.39239574 B19=1.39509754 B20=1.0836084 B21=1.0835283 B22=1.08342784 B23=1.0835062 B24=1.08483413 B25=1.43270861 B26=0.96560273 B27=1.08987744 A1=118.51927803 A2=122.81784284 A3=120.32333469 A4=120.13838284 A5=119.9862404 A6=119.0150528 A7=118.80198815 A8=119.96340104 A9=120.0185611 A10=119.75067902 A11=119.05298014 A12=120.2337437 A13=113.03971231 A14=119.03777006 A15=120.7986353 A16=119.99684492 A17=119.59572159 A18=118.79921621 A19=120.53921586 A20=119.69056253 A21=120.17347703 A22=120.18651763 A23=119.63612253 A24=108.10831241 A25=109.56976347 A26=108.37068756 D1=2.31314136 D2=-179.61807595 D3=0.17707226 D4=-0.17533778 D5=0.02269429 D6=-179.98610816 D7=-179.72788013 D8=179.96555295 D9=-179.7407059 D10=179.15854783 D11=178.35418605 D12=160.55145513 D13=-94.25484834 D14=179.07750261 D15=0.37764798 D16=-0.06636947 D17=-0.37293342 D18=-179.72222118 D19=-179.84025455 D20=-179.93225647 D21=-179.49420384 D22=179.38867398 D23=-72.0246203 D24=-57.63351567 D25=41.0160448 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\21- Jul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity\\C14H12O2 benzoin E (PCM=ethanol)\\0,1\C,-0.0428249 1,0.2424218812,-0.0033131133\C,-0.0077803846,-0.0450170607,1.520262412 2\C,1.3152906445,-0.0677310446,2.2109977439\C,2.520333847,0.2055580939 ,1.551958461\C,3.7245845819,0.1620311302,2.244676339\C,3.7404535222,-0 .1576082691,3.5991168896\C,2.546183321,-0.431372895,4.264541222\C,1.34 36036092,-0.3842955454,3.576071511\H,0.4104704546,-0.5950862334,4.0818 303495\H,2.5567934528,-0.6814256295,5.3183905158\H,4.6807067302,-0.193 5389811,4.1361641251\H,4.6506323742,0.3791190653,1.7267779666\H,2.5269 917116,0.4691954436,0.5035941515\O,-1.0443821481,-0.2167886825,2.13587 0197\C,-1.3269715549,-0.2111790263,-0.6620314089\C,-1.3753091091,-1.47 40721101,-1.2538138817\C,-2.5433465233,-1.9359193106,-1.8531853142\C,- 3.6791950933,-1.1324079774,-1.8741472993\C,-3.6381637245,0.1316653195, -1.2917376214\C,-2.4706358841,0.5873577194,-0.6878794455\H,-2.46319109 9,1.5744450938,-0.2408780532\H,-4.5174107487,0.7647188855,-1.305930066 2\H,-4.5886969744,-1.4857402211,-2.3450809765\H,-2.5621539163,-2.91790 80725,-2.3107113208\H,-0.4909247538,-2.102337243,-1.2503039414\O,0.261 4887231,1.6282484625,-0.2021393497\H,-0.3719166831,2.1714310129,0.2838 019356\H,0.7818158742,-0.2934656611,-0.4730204212\\Version=ES64L-G16Re vC.01\State=1-A\HF=-691.3679768\RMSD=7.436e-09\RMSF=5.275e-06\Dipole=0 .9825599,-0.0894689,0.0458947\Quadrupole=5.3908149,-2.9319406,-2.45887 43,-2.5375066,8.018279,3.2982032\PG=C01 [X(C14H12O2)]\\@ The archive entry for this job was punched. POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 1 days 13 hours 55 minutes 55.6 seconds. Elapsed time: 0 days 3 hours 10 minutes 36.6 seconds. File lengths (MBytes): RWF= 286 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 21 23:39:41 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-13362/630962/Gau-1806.chk" -------------------------------- C14H12O2 benzoin E (PCM=ethanol) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.04282491,0.2424218812,-0.0033131133 C,0,-0.0077803846,-0.0450170607,1.5202624122 C,0,1.3152906445,-0.0677310446,2.2109977439 C,0,2.520333847,0.2055580939,1.551958461 C,0,3.7245845819,0.1620311302,2.244676339 C,0,3.7404535222,-0.1576082691,3.5991168896 C,0,2.546183321,-0.431372895,4.264541222 C,0,1.3436036092,-0.3842955454,3.576071511 H,0,0.4104704546,-0.5950862334,4.0818303495 H,0,2.5567934528,-0.6814256295,5.3183905158 H,0,4.6807067302,-0.1935389811,4.1361641251 H,0,4.6506323742,0.3791190653,1.7267779666 H,0,2.5269917116,0.4691954436,0.5035941515 O,0,-1.0443821481,-0.2167886825,2.135870197 C,0,-1.3269715549,-0.2111790263,-0.6620314089 C,0,-1.3753091091,-1.4740721101,-1.2538138817 C,0,-2.5433465233,-1.9359193106,-1.8531853142 C,0,-3.6791950933,-1.1324079774,-1.8741472993 C,0,-3.6381637245,0.1316653195,-1.2917376214 C,0,-2.4706358841,0.5873577194,-0.6878794455 H,0,-2.463191099,1.5744450938,-0.2408780532 H,0,-4.5174107487,0.7647188855,-1.3059300662 H,0,-4.5886969744,-1.4857402211,-2.3450809765 H,0,-2.5621539163,-2.9179080725,-2.3107113208 H,0,-0.4909247538,-2.102337243,-1.2503039414 O,0,0.2614887231,1.6282484625,-0.2021393497 H,0,-0.3719166831,2.1714310129,0.2838019356 H,0,0.7818158742,-0.2934656611,-0.4730204212 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5128 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4327 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4927 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2178 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4004 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4016 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.39 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.081 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3917 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.083 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3943 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3865 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0821 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3955 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3951 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3917 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0848 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3915 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3924 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3912 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) 0.9656 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 113.0397 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 108.1083 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.3707 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 114.198 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 107.8891 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 104.7786 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5193 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.2337 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.226 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.8178 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.1662 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.0151 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.3233 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.6157 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.053 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1384 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.7507 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.1109 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9862 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.9952 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0186 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9522 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0844 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9634 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.5842 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.802 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.6134 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 119.0378 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 122.1606 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 118.7992 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.7986 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.6361 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.5648 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 119.9968 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.8142 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1865 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.5957 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.2301 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.1735 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.2421 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0673 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.6906 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.566 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 120.5392 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 118.8945 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 109.5698 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 160.5515 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -21.0944 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -72.0246 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 106.3296 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 41.016 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) -140.6298 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -94.2548 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 85.1763 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) 141.5919 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) -38.977 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) 25.5573 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) -155.0116 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -57.6335 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) 69.1204 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) -173.0503 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 2.3131 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -177.3305 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -176.024 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 4.3323 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -179.6181 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 1.4165 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 0.0227 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) -178.9427 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) 179.431 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) -0.3286 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.2265 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) -179.9861 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.1771 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.7407 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 179.1585 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) -0.7592 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.1753 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.8315 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.7421 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.251 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.0276 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.93 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.9656 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.0768 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.2298 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) 179.985 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.7279 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.0273 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) 179.0775 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) -1.1609 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.3729 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.3887 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) -179.3706 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) 0.8454 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) 0.0618 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.7222 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.3776 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.8076 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.3841 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.0458 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) -0.0664 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.6236 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.4942 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.1958 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.2421 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.8432 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) -179.9323 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.1531 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) 0.2448 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) -179.9677 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) -179.8403 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.0527 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 -0.042825 0.242422 -0.003313 2 6 0 -0.007780 -0.045017 1.520262 3 6 0 1.315291 -0.067731 2.210998 4 6 0 2.520334 0.205558 1.551958 5 6 0 3.724585 0.162031 2.244676 6 6 0 3.740454 -0.157608 3.599117 7 6 0 2.546183 -0.431373 4.264541 8 6 0 1.343604 -0.384296 3.576072 9 1 0 0.410470 -0.595086 4.081830 10 1 0 2.556793 -0.681426 5.318391 11 1 0 4.680707 -0.193539 4.136164 12 1 0 4.650632 0.379119 1.726778 13 1 0 2.526992 0.469195 0.503594 14 8 0 -1.044382 -0.216789 2.135870 15 6 0 -1.326972 -0.211179 -0.662031 16 6 0 -1.375309 -1.474072 -1.253814 17 6 0 -2.543347 -1.935919 -1.853185 18 6 0 -3.679195 -1.132408 -1.874147 19 6 0 -3.638164 0.131665 -1.291738 20 6 0 -2.470636 0.587358 -0.687879 21 1 0 -2.463191 1.574445 -0.240878 22 1 0 -4.517411 0.764719 -1.305930 23 1 0 -4.588697 -1.485740 -2.345081 24 1 0 -2.562154 -2.917908 -2.310711 25 1 0 -0.490925 -2.102337 -1.250304 26 8 0 0.261489 1.628248 -0.202139 27 1 0 -0.371917 2.171431 0.283802 28 1 0 0.781816 -0.293466 -0.473020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550849 0.000000 3 C 2.616074 1.492698 0.000000 4 C 2.998335 2.540700 1.400410 0.000000 5 C 4.387858 3.807649 2.420459 1.389954 0.000000 6 C 5.239344 4.287607 2.795777 2.410693 1.391736 7 C 5.037017 3.768696 2.421647 2.786477 2.412594 8 C 3.889338 2.483485 1.401585 2.414468 2.782114 9 H 4.194674 2.653138 2.144019 3.390104 3.864158 10 H 5.994334 4.626860 3.402035 3.869636 3.394536 11 H 6.295799 5.370932 3.879190 3.391844 2.149029 12 H 5.004043 4.682238 3.399801 2.144495 1.083010 13 H 2.629133 2.779046 2.161420 1.081026 2.135403 14 O 2.406262 1.217794 2.365569 3.636830 4.785226 15 C 1.512844 2.555442 3.905947 4.458383 5.840073 16 C 2.507113 3.407027 4.606739 5.086212 6.397279 17 C 3.797342 4.624366 5.907351 6.466977 7.776942 18 C 4.314321 5.117003 6.539636 7.208503 8.570661 19 C 3.820833 4.595459 6.070060 6.783742 8.168060 20 C 2.545953 3.367706 4.813094 5.483833 6.867426 21 H 2.772886 3.428311 4.794305 5.470250 6.816264 22 H 4.689512 5.383289 6.861644 7.616432 8.994472 23 H 5.397719 6.164524 7.591158 8.281650 9.638033 24 H 4.653901 5.427217 6.603328 7.106894 8.352285 25 H 2.693265 3.484542 4.402573 4.716644 5.925603 26 O 1.432709 2.416400 3.132104 3.194259 4.486617 27 H 1.977830 2.563995 3.402146 3.719945 4.966290 28 H 1.089877 2.158325 2.745816 2.715144 4.031531 6 7 8 9 10 6 C 0.000000 7 C 1.394280 0.000000 8 C 2.407656 1.386508 0.000000 9 H 3.393109 2.149757 1.082110 0.000000 10 H 2.152054 1.083161 2.143780 2.478556 0.000000 11 H 1.083414 2.151566 3.389152 4.289418 2.479254 12 H 2.149920 3.394974 3.865117 4.947153 4.290524 13 H 3.383435 3.867314 3.401319 4.291402 4.950463 14 O 5.003923 4.179647 2.793692 2.458956 4.828332 15 C 6.621107 6.270640 5.012331 5.066588 7.146342 16 C 7.173217 6.849640 5.648707 5.694798 7.699584 17 C 8.507416 8.098985 6.855126 6.763673 8.889133 18 C 9.271356 8.770991 7.449367 7.244843 9.530138 19 C 8.857095 8.332790 6.984253 6.767188 9.095736 20 C 7.583597 7.122693 5.802914 5.696409 7.934742 21 H 7.498718 7.029647 5.735630 5.625887 7.822702 22 H 9.648963 9.074974 7.713991 7.427048 9.798843 23 H 10.318535 9.782909 8.453722 8.190856 10.508746 24 H 9.070181 8.689759 7.505221 7.422707 9.455616 25 H 6.723349 6.513806 5.441605 5.613909 7.379385 26 O 5.453625 5.423385 4.415448 4.828852 6.409311 27 H 5.772982 5.579980 4.507082 4.763483 6.485616 28 H 5.035305 5.057322 4.088888 4.579906 6.069720 11 12 13 14 15 11 H 0.000000 12 H 2.476688 0.000000 13 H 4.274725 2.452375 0.000000 14 O 6.064516 5.740701 3.986177 0.000000 15 C 7.688640 6.464256 4.083458 2.812142 0.000000 16 C 8.207738 6.973537 4.700290 3.630459 1.395508 17 C 9.544377 8.362348 6.086651 4.595092 2.423457 18 C 10.338920 9.199859 6.836340 4.884756 2.801936 19 C 9.938384 8.824784 6.430108 4.312496 2.419852 20 C 8.661576 7.522393 5.139052 3.264110 1.395098 21 H 8.562683 7.477096 5.165050 3.297040 2.157966 22 H 10.730331 9.664317 7.279101 4.987111 3.397924 23 H 11.384119 10.267567 7.910104 5.852463 3.885359 24 H 10.071912 8.899213 6.729947 5.419572 3.401500 25 H 7.707355 6.438653 4.335523 3.915071 2.149772 26 O 6.455174 4.954354 2.640827 3.252038 2.473500 27 H 6.779586 5.524542 3.368914 3.096120 2.735610 28 H 6.037874 4.501025 2.140343 3.185465 2.118839 16 17 18 19 20 16 C 0.000000 17 C 1.391711 0.000000 18 C 2.410278 1.391482 0.000000 19 C 2.774949 2.405983 1.392396 0.000000 20 C 2.401982 2.780315 2.413595 1.391194 0.000000 21 H 3.391605 3.863757 3.387224 2.136932 1.083608 22 H 3.858459 3.389670 2.150481 1.083528 2.145398 23 H 3.393650 2.151298 1.083428 2.151522 3.395620 24 H 2.147160 1.083506 2.150902 3.390576 3.863787 25 H 1.084834 2.145599 3.390429 3.859741 3.386744 26 O 3.661901 4.826629 5.093704 4.316744 2.963765 27 H 4.081758 5.113917 5.148804 4.160690 2.803226 28 H 2.580050 3.957172 4.750537 4.515225 3.376456 21 22 23 24 25 21 H 0.000000 22 H 2.451492 0.000000 23 H 4.279040 2.479815 0.000000 24 H 4.947246 4.288864 2.481766 0.000000 25 H 4.292727 4.943247 4.286078 2.465686 0.000000 26 O 2.725486 4.980152 6.149262 5.752093 3.947410 27 H 2.237210 4.657382 6.169859 6.118007 4.542327 28 H 3.751407 5.467659 5.811070 4.631084 2.344367 26 27 28 26 O 0.000000 27 H 0.965603 0.000000 28 H 2.009254 2.824818 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 0.482977 -0.770652 0.123534 2 6 0 -0.479167 0.432128 0.304451 3 6 0 -1.935565 0.224024 0.051973 4 6 0 -2.475453 -1.020669 -0.295027 5 6 0 -3.839508 -1.154055 -0.526407 6 6 0 -4.678038 -0.048592 -0.418018 7 6 0 -4.150464 1.195081 -0.073110 8 6 0 -2.790647 1.329073 0.162157 9 1 0 -2.369773 2.289256 0.430254 10 1 0 -4.801449 2.056736 0.010585 11 1 0 -5.740516 -0.154632 -0.601545 12 1 0 -4.247759 -2.121889 -0.790108 13 1 0 -1.842334 -1.893632 -0.370614 14 8 0 -0.050248 1.510277 0.674108 15 6 0 1.926071 -0.352922 -0.054448 16 6 0 2.433274 -0.202182 -1.345751 17 6 0 3.749842 0.199096 -1.551872 18 6 0 4.579917 0.447665 -0.463106 19 6 0 4.084167 0.293614 0.828894 20 6 0 2.765652 -0.101477 1.030990 21 1 0 2.402465 -0.214084 2.045693 22 1 0 4.724582 0.482669 1.682217 23 1 0 5.607242 0.754339 -0.619215 24 1 0 4.128042 0.308048 -2.561367 25 1 0 1.795223 -0.403788 -2.199631 26 8 0 0.264860 -1.682281 1.207052 27 1 0 0.407697 -1.227006 2.046523 28 1 0 0.181344 -1.320781 -0.767649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5562859 0.2533020 0.2472551 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 988.7601917049 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= 1.11D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.59D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630962/Gau-1806.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= 15147027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1927 1144. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2232 333. Error on total polarization charges = 0.01837 SCF Done: E(RB3LYP) = -691.367976760 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 503 NBasis= 504 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 503 NOA= 56 NOB= 56 NVA= 447 NVB= 447 **** Warning!!: The largest alpha MO coefficient is 0.23531563D+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= 2.66D+02 6.93D+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= 4.95D+01 1.05D+00. 84 vectors produced by pass 2 Test12= 2.88D-14 1.15D-09 XBig12= 6.10D-01 8.96D-02. 84 vectors produced by pass 3 Test12= 2.88D-14 1.15D-09 XBig12= 2.58D-03 3.81D-03. 84 vectors produced by pass 4 Test12= 2.88D-14 1.15D-09 XBig12= 5.48D-06 2.04D-04. 82 vectors produced by pass 5 Test12= 2.88D-14 1.15D-09 XBig12= 8.43D-09 7.71D-06. 30 vectors produced by pass 6 Test12= 2.88D-14 1.15D-09 XBig12= 1.14D-11 2.55D-07. 3 vectors produced by pass 7 Test12= 2.88D-14 1.15D-09 XBig12= 1.34D-14 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 535 with 87 vectors. Isotropic polarizability for W= 0.000000 229.98 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14999 -19.13200 -10.27788 -10.24684 -10.19790 Alpha occ. eigenvalues -- -10.19339 -10.19140 -10.19096 -10.18978 -10.18697 Alpha occ. eigenvalues -- -10.18674 -10.18202 -10.18152 -10.18060 -10.18036 Alpha occ. eigenvalues -- -10.17942 -1.06870 -1.04472 -0.87682 -0.86972 Alpha occ. eigenvalues -- -0.78976 -0.77546 -0.76500 -0.75703 -0.71334 Alpha occ. eigenvalues -- -0.64877 -0.62336 -0.61721 -0.60188 -0.57532 Alpha occ. eigenvalues -- -0.55190 -0.53162 -0.50054 -0.48968 -0.48210 Alpha occ. eigenvalues -- -0.46868 -0.45665 -0.45125 -0.44695 -0.44080 Alpha occ. eigenvalues -- -0.43422 -0.42912 -0.41035 -0.39205 -0.37662 Alpha occ. eigenvalues -- -0.37468 -0.37226 -0.36344 -0.35760 -0.35258 Alpha occ. eigenvalues -- -0.32162 -0.27568 -0.27318 -0.27147 -0.26326 Alpha occ. eigenvalues -- -0.25941 Alpha virt. eigenvalues -- -0.08205 -0.02931 -0.02454 -0.02256 -0.00409 Alpha virt. eigenvalues -- 0.00809 0.00936 0.01856 0.02426 0.02656 Alpha virt. eigenvalues -- 0.03810 0.03995 0.04275 0.04810 0.05234 Alpha virt. eigenvalues -- 0.05605 0.06030 0.06590 0.07395 0.08107 Alpha virt. eigenvalues -- 0.08373 0.08637 0.09157 0.10213 0.11150 Alpha virt. eigenvalues -- 0.11360 0.11588 0.11896 0.12335 0.12493 Alpha virt. eigenvalues -- 0.13223 0.13419 0.14109 0.14413 0.14849 Alpha virt. eigenvalues -- 0.14903 0.15223 0.15761 0.16073 0.16743 Alpha virt. eigenvalues -- 0.17032 0.17051 0.17349 0.17783 0.18705 Alpha virt. eigenvalues -- 0.19004 0.19285 0.19626 0.19854 0.20002 Alpha virt. eigenvalues -- 0.20344 0.20533 0.20750 0.21101 0.21390 Alpha virt. eigenvalues -- 0.21491 0.21765 0.21976 0.22922 0.23265 Alpha virt. eigenvalues -- 0.23425 0.23882 0.24072 0.24509 0.24872 Alpha virt. eigenvalues -- 0.25158 0.25446 0.26098 0.26840 0.27307 Alpha virt. eigenvalues -- 0.28102 0.28620 0.28946 0.29330 0.29642 Alpha virt. eigenvalues -- 0.30020 0.30246 0.30705 0.31713 0.31978 Alpha virt. eigenvalues -- 0.32623 0.32889 0.33225 0.34065 0.34168 Alpha virt. eigenvalues -- 0.34536 0.35267 0.36912 0.36985 0.37963 Alpha virt. eigenvalues -- 0.39979 0.42530 0.43177 0.43975 0.44610 Alpha virt. eigenvalues -- 0.46341 0.47616 0.48006 0.49693 0.50280 Alpha virt. eigenvalues -- 0.50622 0.50853 0.50908 0.51406 0.51946 Alpha virt. eigenvalues -- 0.52500 0.52778 0.53140 0.53415 0.53989 Alpha virt. eigenvalues -- 0.54603 0.55286 0.55780 0.56335 0.57185 Alpha virt. eigenvalues -- 0.58202 0.58695 0.59227 0.60282 0.61401 Alpha virt. eigenvalues -- 0.61770 0.62016 0.62574 0.63549 0.63669 Alpha virt. eigenvalues -- 0.64178 0.64256 0.64626 0.64797 0.65349 Alpha virt. eigenvalues -- 0.66251 0.66967 0.67284 0.68249 0.69281 Alpha virt. eigenvalues -- 0.70084 0.70417 0.70579 0.70919 0.71368 Alpha virt. eigenvalues -- 0.71842 0.72411 0.74099 0.74757 0.74805 Alpha virt. eigenvalues -- 0.75272 0.76219 0.76898 0.77683 0.77976 Alpha virt. eigenvalues -- 0.79231 0.79731 0.80495 0.80837 0.81027 Alpha virt. eigenvalues -- 0.81325 0.81998 0.82414 0.82767 0.83313 Alpha virt. eigenvalues -- 0.83638 0.84203 0.84709 0.85146 0.85517 Alpha virt. eigenvalues -- 0.86867 0.88318 0.88525 0.89953 0.92459 Alpha virt. eigenvalues -- 0.93115 0.95999 0.96985 0.99374 0.99739 Alpha virt. eigenvalues -- 1.00570 1.01981 1.03152 1.04039 1.07016 Alpha virt. eigenvalues -- 1.07375 1.07852 1.09498 1.10414 1.12009 Alpha virt. eigenvalues -- 1.13497 1.13981 1.15713 1.17076 1.17638 Alpha virt. eigenvalues -- 1.17810 1.19089 1.20085 1.21168 1.21747 Alpha virt. eigenvalues -- 1.23018 1.23426 1.24304 1.25134 1.25566 Alpha virt. eigenvalues -- 1.27313 1.28023 1.29855 1.30479 1.31506 Alpha virt. eigenvalues -- 1.32364 1.32620 1.32971 1.33458 1.33609 Alpha virt. eigenvalues -- 1.34955 1.35610 1.36041 1.36494 1.37027 Alpha virt. eigenvalues -- 1.38300 1.38964 1.40396 1.43192 1.45059 Alpha virt. eigenvalues -- 1.48024 1.48694 1.49098 1.51319 1.51720 Alpha virt. eigenvalues -- 1.54563 1.54978 1.56409 1.56515 1.57835 Alpha virt. eigenvalues -- 1.58905 1.59154 1.60856 1.61615 1.62381 Alpha virt. eigenvalues -- 1.64199 1.65400 1.66510 1.67269 1.69661 Alpha virt. eigenvalues -- 1.70441 1.72959 1.73943 1.76914 1.77837 Alpha virt. eigenvalues -- 1.78282 1.78601 1.79818 1.81111 1.82910 Alpha virt. eigenvalues -- 1.88867 1.92225 1.93104 1.95201 1.96634 Alpha virt. eigenvalues -- 1.98112 1.98918 2.00762 2.03207 2.03305 Alpha virt. eigenvalues -- 2.10753 2.12433 2.16133 2.18705 2.20244 Alpha virt. eigenvalues -- 2.21810 2.22855 2.25576 2.27321 2.33175 Alpha virt. eigenvalues -- 2.33534 2.33730 2.34193 2.36955 2.41992 Alpha virt. eigenvalues -- 2.43524 2.52183 2.54281 2.56017 2.59361 Alpha virt. eigenvalues -- 2.61375 2.63977 2.64646 2.66544 2.66739 Alpha virt. eigenvalues -- 2.67104 2.67312 2.68170 2.69122 2.73944 Alpha virt. eigenvalues -- 2.74739 2.75196 2.75364 2.76616 2.77456 Alpha virt. eigenvalues -- 2.77942 2.78753 2.81400 2.82868 2.83365 Alpha virt. eigenvalues -- 2.83873 2.84081 2.85838 2.88228 2.89319 Alpha virt. eigenvalues -- 2.90959 2.94177 2.96301 2.96840 2.98351 Alpha virt. eigenvalues -- 2.99827 3.02995 3.04360 3.07033 3.08363 Alpha virt. eigenvalues -- 3.10978 3.11018 3.11721 3.12197 3.12729 Alpha virt. eigenvalues -- 3.14466 3.14974 3.16499 3.17468 3.18935 Alpha virt. eigenvalues -- 3.20682 3.22355 3.25859 3.28039 3.28822 Alpha virt. eigenvalues -- 3.29054 3.29416 3.29575 3.30654 3.31141 Alpha virt. eigenvalues -- 3.31693 3.31944 3.33795 3.35415 3.36282 Alpha virt. eigenvalues -- 3.39418 3.40213 3.40553 3.42961 3.43955 Alpha virt. eigenvalues -- 3.46133 3.46382 3.47106 3.47902 3.48768 Alpha virt. eigenvalues -- 3.51036 3.52463 3.53825 3.55180 3.56444 Alpha virt. eigenvalues -- 3.56723 3.57001 3.57599 3.58623 3.58924 Alpha virt. eigenvalues -- 3.60333 3.60710 3.61894 3.62785 3.63618 Alpha virt. eigenvalues -- 3.64580 3.66079 3.67026 3.68334 3.71686 Alpha virt. eigenvalues -- 3.72683 3.74160 3.74827 3.75608 3.75903 Alpha virt. eigenvalues -- 3.76895 3.77788 3.79000 3.80306 3.80600 Alpha virt. eigenvalues -- 3.83717 3.86362 3.87921 3.89353 3.90349 Alpha virt. eigenvalues -- 3.90877 3.92047 3.92943 3.94136 3.94287 Alpha virt. eigenvalues -- 3.95199 3.96623 3.97646 3.98379 4.02191 Alpha virt. eigenvalues -- 4.07136 4.09608 4.10748 4.12417 4.15943 Alpha virt. eigenvalues -- 4.21763 4.27453 4.35173 4.53206 4.53273 Alpha virt. eigenvalues -- 4.56959 4.58825 4.64465 4.67803 4.81954 Alpha virt. eigenvalues -- 4.82757 4.86434 4.93347 5.09309 5.19933 Alpha virt. eigenvalues -- 5.29049 5.29470 5.39487 5.48663 5.77448 Alpha virt. eigenvalues -- 6.06841 6.82125 6.87773 6.89235 6.98922 Alpha virt. eigenvalues -- 7.05483 7.09055 7.19091 7.24980 7.30243 Alpha virt. eigenvalues -- 7.36169 23.65633 23.69650 23.90732 23.96270 Alpha virt. eigenvalues -- 23.99990 24.00255 24.05286 24.06404 24.09380 Alpha virt. eigenvalues -- 24.11319 24.12028 24.13644 24.19517 24.21563 Alpha virt. eigenvalues -- 50.00289 50.06660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.981430 -3.353435 1.689329 0.087226 -0.615197 0.075324 2 C -3.353435 15.250611 -7.645217 -0.958154 0.743246 -0.116091 3 C 1.689329 -7.645217 13.468686 0.837918 -0.685467 -0.546240 4 C 0.087226 -0.958154 0.837918 8.042564 -0.633985 0.182522 5 C -0.615197 0.743246 -0.685467 -0.633985 7.181523 0.258434 6 C 0.075324 -0.116091 -0.546240 0.182522 0.258434 5.382143 7 C -0.212966 -0.320104 0.168561 -0.257258 0.376894 0.291417 8 C -0.247470 2.213021 -2.186849 -1.348943 -0.700339 0.211136 9 H 0.006404 0.017404 -0.110910 0.003028 -0.006887 0.026773 10 H 0.000026 0.003919 0.017911 -0.006858 0.020808 -0.077778 11 H -0.000029 -0.000662 -0.003034 0.017809 -0.066975 0.451065 12 H 0.003267 -0.005130 0.038640 -0.032361 0.410739 -0.085703 13 H -0.009147 0.032146 -0.122437 0.449515 -0.026534 0.017924 14 O 0.191605 -0.035357 0.198898 -0.050555 -0.020075 -0.003180 15 C -1.256592 0.063182 -0.128703 0.392929 0.266435 -0.009475 16 C 1.483902 -0.574463 0.257614 -0.103748 -0.097542 0.007798 17 C -0.280765 0.056146 0.000013 0.064491 0.013708 -0.000159 18 C -0.055479 -0.028884 0.029214 -0.004533 -0.002261 0.000373 19 C 0.135830 0.207237 -0.177362 -0.021714 0.006805 -0.001740 20 C -1.306050 0.589568 -0.254607 -0.053964 0.030222 -0.001199 21 H -0.027653 0.007674 -0.007272 0.002266 0.000152 0.000006 22 H 0.004173 -0.000270 -0.000895 0.000087 0.000007 -0.000000 23 H -0.001107 -0.000924 0.000073 -0.000045 -0.000003 0.000000 24 H 0.005275 -0.000376 -0.000924 0.000228 0.000019 0.000000 25 H -0.005660 0.009260 -0.006016 -0.002635 -0.000086 -0.000080 26 O 0.198254 -0.275645 -0.009918 0.052977 0.021781 0.002862 27 H 0.080456 0.006299 0.025425 -0.030420 -0.008614 0.000117 28 H 0.501246 -0.028940 0.025962 0.006656 -0.010282 0.001275 7 8 9 10 11 12 1 C -0.212966 -0.247470 0.006404 0.000026 -0.000029 0.003267 2 C -0.320104 2.213021 0.017404 0.003919 -0.000662 -0.005130 3 C 0.168561 -2.186849 -0.110910 0.017911 -0.003034 0.038640 4 C -0.257258 -1.348943 0.003028 -0.006858 0.017809 -0.032361 5 C 0.376894 -0.700339 -0.006887 0.020808 -0.066975 0.410739 6 C 0.291417 0.211136 0.026773 -0.077778 0.451065 -0.085703 7 C 6.694929 -0.874075 -0.058234 0.444498 -0.078272 0.019219 8 C -0.874075 8.779960 0.462803 -0.058689 0.023522 -0.003733 9 H -0.058234 0.462803 0.532990 -0.005378 -0.000314 0.000086 10 H 0.444498 -0.058689 -0.005378 0.554768 -0.005066 -0.000334 11 H -0.078272 0.023522 -0.000314 -0.005066 0.552777 -0.005051 12 H 0.019219 -0.003733 0.000086 -0.000334 -0.005051 0.553580 13 H 0.001233 -0.004482 -0.000313 0.000092 -0.000345 -0.004881 14 O 0.068350 -0.066870 0.009062 0.000135 0.000004 0.000025 15 C 0.007985 -0.423040 -0.003331 0.000064 -0.000027 -0.000173 16 C 0.003661 0.081981 0.000680 0.000002 -0.000016 0.000113 17 C 0.003853 -0.028639 -0.000089 0.000001 -0.000001 0.000010 18 C -0.000090 0.004439 -0.000005 -0.000000 -0.000000 -0.000001 19 C -0.003666 0.000301 0.000220 -0.000000 0.000000 0.000003 20 C -0.011192 0.088840 0.000201 -0.000014 0.000005 -0.000042 21 H -0.000031 -0.000373 0.000003 0.000000 -0.000000 0.000000 22 H -0.000002 0.000005 0.000000 0.000000 0.000000 0.000000 23 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 -0.000000 24 H -0.000011 -0.000111 0.000000 0.000000 -0.000000 0.000000 25 H 0.000107 0.001003 0.000003 0.000000 -0.000000 0.000000 26 O 0.016947 -0.019266 -0.000052 -0.000007 0.000005 -0.000074 27 H -0.000400 0.021368 0.000005 -0.000000 -0.000000 0.000001 28 H -0.001346 0.018750 -0.000004 0.000000 -0.000001 0.000011 13 14 15 16 17 18 1 C -0.009147 0.191605 -1.256592 1.483902 -0.280765 -0.055479 2 C 0.032146 -0.035357 0.063182 -0.574463 0.056146 -0.028884 3 C -0.122437 0.198898 -0.128703 0.257614 0.000013 0.029214 4 C 0.449515 -0.050555 0.392929 -0.103748 0.064491 -0.004533 5 C -0.026534 -0.020075 0.266435 -0.097542 0.013708 -0.002261 6 C 0.017924 -0.003180 -0.009475 0.007798 -0.000159 0.000373 7 C 0.001233 0.068350 0.007985 0.003661 0.003853 -0.000090 8 C -0.004482 -0.066870 -0.423040 0.081981 -0.028639 0.004439 9 H -0.000313 0.009062 -0.003331 0.000680 -0.000089 -0.000005 10 H 0.000092 0.000135 0.000064 0.000002 0.000001 -0.000000 11 H -0.000345 0.000004 -0.000027 -0.000016 -0.000001 -0.000000 12 H -0.004881 0.000025 -0.000173 0.000113 0.000010 -0.000001 13 H 0.543235 0.000074 -0.001495 0.001637 -0.001221 0.000074 14 O 0.000074 8.254825 0.080800 0.000107 0.001206 0.001161 15 C -0.001495 0.080800 7.785628 -1.473580 0.425385 -0.430869 16 C 0.001637 0.000107 -1.473580 9.296580 -0.795124 0.184481 17 C -0.001221 0.001206 0.425385 -0.795124 6.013034 0.254574 18 C 0.000074 0.001161 -0.430869 0.184481 0.254574 5.352025 19 C -0.000135 -0.078490 -0.294170 -0.517863 0.394046 0.272350 20 C -0.002069 -0.070114 0.657768 -1.857371 -0.198421 0.181611 21 H 0.000001 -0.003093 -0.032446 0.026810 -0.004298 0.018341 22 H 0.000000 -0.000019 0.022411 -0.014534 0.029531 -0.083575 23 H 0.000000 0.000014 -0.011457 0.038833 -0.091701 0.467438 24 H 0.000000 -0.000041 0.016242 -0.053935 0.446471 -0.083150 25 H 0.000029 -0.000489 -0.082782 0.472271 -0.071677 0.019643 26 O 0.000811 -0.000673 0.160702 -0.012990 0.001966 -0.001006 27 H -0.000482 -0.004312 -0.090854 0.022964 0.000824 0.000485 28 H -0.001171 0.000908 -0.188291 0.086267 0.003440 -0.000857 19 20 21 22 23 24 1 C 0.135830 -1.306050 -0.027653 0.004173 -0.001107 0.005275 2 C 0.207237 0.589568 0.007674 -0.000270 -0.000924 -0.000376 3 C -0.177362 -0.254607 -0.007272 -0.000895 0.000073 -0.000924 4 C -0.021714 -0.053964 0.002266 0.000087 -0.000045 0.000228 5 C 0.006805 0.030222 0.000152 0.000007 -0.000003 0.000019 6 C -0.001740 -0.001199 0.000006 -0.000000 0.000000 0.000000 7 C -0.003666 -0.011192 -0.000031 -0.000002 -0.000000 -0.000011 8 C 0.000301 0.088840 -0.000373 0.000005 0.000001 -0.000111 9 H 0.000220 0.000201 0.000003 0.000000 -0.000000 0.000000 10 H -0.000000 -0.000014 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000005 -0.000000 0.000000 0.000000 -0.000000 12 H 0.000003 -0.000042 0.000000 0.000000 -0.000000 0.000000 13 H -0.000135 -0.002069 0.000001 0.000000 0.000000 0.000000 14 O -0.078490 -0.070114 -0.003093 -0.000019 0.000014 -0.000041 15 C -0.294170 0.657768 -0.032446 0.022411 -0.011457 0.016242 16 C -0.517863 -1.857371 0.026810 -0.014534 0.038833 -0.053935 17 C 0.394046 -0.198421 -0.004298 0.029531 -0.091701 0.446471 18 C 0.272350 0.181611 0.018341 -0.083575 0.467438 -0.083150 19 C 6.823409 -1.031865 -0.048823 0.459330 -0.091351 0.029895 20 C -1.031865 9.108522 0.400929 -0.073545 0.032689 -0.017257 21 H -0.048823 0.400929 0.576004 -0.005658 -0.000421 0.000094 22 H 0.459330 -0.073545 -0.005658 0.562516 -0.005084 -0.000366 23 H -0.091351 0.032689 -0.000421 -0.005084 0.563000 -0.005125 24 H 0.029895 -0.017257 0.000094 -0.000366 -0.005125 0.562096 25 H 0.000941 0.003721 -0.000322 0.000094 -0.000395 -0.005348 26 O 0.058767 -0.059857 0.003032 0.000085 -0.000014 0.000030 27 H 0.024012 -0.028119 0.003519 0.000019 -0.000000 0.000000 28 H 0.000663 -0.059435 0.000206 0.000025 -0.000004 -0.000032 25 26 27 28 1 C -0.005660 0.198254 0.080456 0.501246 2 C 0.009260 -0.275645 0.006299 -0.028940 3 C -0.006016 -0.009918 0.025425 0.025962 4 C -0.002635 0.052977 -0.030420 0.006656 5 C -0.000086 0.021781 -0.008614 -0.010282 6 C -0.000080 0.002862 0.000117 0.001275 7 C 0.000107 0.016947 -0.000400 -0.001346 8 C 0.001003 -0.019266 0.021368 0.018750 9 H 0.000003 -0.000052 0.000005 -0.000004 10 H 0.000000 -0.000007 -0.000000 0.000000 11 H -0.000000 0.000005 -0.000000 -0.000001 12 H 0.000000 -0.000074 0.000001 0.000011 13 H 0.000029 0.000811 -0.000482 -0.001171 14 O -0.000489 -0.000673 -0.004312 0.000908 15 C -0.082782 0.160702 -0.090854 -0.188291 16 C 0.472271 -0.012990 0.022964 0.086267 17 C -0.071677 0.001966 0.000824 0.003440 18 C 0.019643 -0.001006 0.000485 -0.000857 19 C 0.000941 0.058767 0.024012 0.000663 20 C 0.003721 -0.059857 -0.028119 -0.059435 21 H -0.000322 0.003032 0.003519 0.000206 22 H 0.000094 0.000085 0.000019 0.000025 23 H -0.000395 -0.000014 -0.000000 -0.000004 24 H -0.005348 0.000030 0.000000 -0.000032 25 H 0.557238 0.000617 0.000021 0.005573 26 O 0.000617 8.042963 0.265362 -0.068027 27 H 0.000021 0.265362 0.426171 0.009635 28 H 0.005573 -0.068027 0.009635 0.578285 Mulliken charges: 1 1 C -0.072199 2 C 0.143939 3 C 1.127606 4 C -0.635039 5 C -0.456523 6 C -0.067524 7 C -0.280005 8 C 0.055746 9 H 0.125857 10 H 0.111900 11 H 0.114605 12 H 0.111789 13 H 0.127941 14 O -0.473904 15 C 0.547756 16 C -0.464534 17 C -0.236605 18 C -0.095500 19 C -0.146628 20 C -0.068955 21 H 0.091355 22 H 0.105667 23 H 0.105584 24 H 0.106326 25 H 0.104970 26 O -0.379633 27 H 0.276520 28 H 0.119490 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047290 2 C 0.143939 3 C 1.127606 4 C -0.507098 5 C -0.344735 6 C 0.047081 7 C -0.168105 8 C 0.181603 14 O -0.473904 15 C 0.547756 16 C -0.359564 17 C -0.130278 18 C 0.010083 19 C -0.040961 20 C 0.022400 26 O -0.103113 APT charges: 1 1 C 0.556787 2 C 1.282358 3 C -0.436891 4 C 0.040920 5 C -0.121791 6 C 0.046568 7 C -0.129546 8 C 0.021367 9 H 0.092441 10 H 0.041970 11 H 0.048677 12 H 0.045400 13 H 0.081814 14 O -1.010585 15 C -0.022177 16 C -0.071686 17 C -0.032384 18 C -0.053040 19 C -0.037150 20 C -0.055742 21 H 0.042040 22 H 0.037604 23 H 0.042604 24 H 0.038989 25 H 0.044209 26 O -0.823292 27 H 0.341605 28 H -0.011067 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.545719 2 C 1.282358 3 C -0.436891 4 C 0.122733 5 C -0.076391 6 C 0.095245 7 C -0.087576 8 C 0.113809 14 O -1.010585 15 C -0.022177 16 C -0.027477 17 C 0.006604 18 C -0.010436 19 C 0.000454 20 C -0.013702 26 O -0.481687 Electronic spatial extent (au): = 4461.5617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9888 Y= -1.1667 Z= -0.9928 Tot= 2.5105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3325 YY= -99.9859 ZZ= -87.2649 XY= 1.7231 XZ= 2.1868 YZ= 1.3035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.5286 YY= -13.1248 ZZ= -0.4038 XY= 1.7231 XZ= 2.1868 YZ= 1.3035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.9055 YYY= 0.2538 ZZZ= 17.5461 XYY= -30.2639 XXY= 19.0537 XXZ= -9.7872 XZZ= 27.1017 YZZ= -5.5078 YYZ= -7.0762 XYZ= -7.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4441.8982 YYYY= -598.6498 ZZZZ= -425.2211 XXXY= 76.4065 XXXZ= 61.0572 YYYX= -7.9474 YYYZ= 14.8816 ZZZX= -10.6084 ZZZY= -17.7762 XXYY= -939.4426 XXZZ= -927.6998 YYZZ= -190.7903 XXYZ= 17.7571 YYXZ= 7.6288 ZZXY= 7.7153 N-N= 9.887601917049D+02 E-N=-3.588254884979D+03 KE= 6.885074995519D+02 Exact polarizability: 302.221 20.210 197.874 12.174 10.767 189.855 Approx polarizability: 327.362 28.492 244.638 16.472 16.858 232.663 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 --- -6.6195 -0.0008 -0.0005 0.0002 1.3464 11.7506 Low frequencies --- 21.7915 30.7045 47.2172 Diagonal vibrational polarizability: 99.5690926 42.7020602 210.2386582 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 -- 19.6199 30.0042 46.5203 Red. masses -- 5.9955 3.8729 4.7995 Frc consts -- 0.0014 0.0021 0.0061 IR Inten -- 2.6659 0.6588 0.6090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.13 -0.00 -0.01 -0.05 0.00 0.00 0.10 2 6 -0.00 -0.05 0.16 0.00 0.00 -0.04 0.00 0.03 -0.07 3 6 0.02 -0.01 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.04 4 6 0.00 -0.01 0.05 -0.03 -0.04 0.18 0.03 0.01 -0.13 5 6 0.02 0.02 -0.06 -0.04 -0.04 0.21 0.04 -0.01 -0.12 6 6 0.05 0.05 -0.20 -0.01 -0.01 0.05 0.00 -0.05 -0.01 7 6 0.06 0.05 -0.22 0.02 0.03 -0.14 -0.03 -0.06 0.09 8 6 0.04 0.02 -0.10 0.03 0.03 -0.16 -0.03 -0.03 0.07 9 1 0.05 0.02 -0.12 0.05 0.06 -0.30 -0.05 -0.04 0.14 10 1 0.08 0.08 -0.33 0.04 0.06 -0.26 -0.06 -0.09 0.19 11 1 0.06 0.08 -0.29 -0.01 -0.01 0.08 0.00 -0.07 0.01 12 1 0.01 0.01 -0.03 -0.06 -0.07 0.36 0.06 0.00 -0.20 13 1 -0.02 -0.04 0.16 -0.05 -0.06 0.31 0.06 0.04 -0.23 14 8 -0.02 -0.09 0.30 0.02 0.01 -0.09 0.01 0.07 -0.19 15 6 -0.02 -0.02 0.03 0.00 -0.00 -0.01 0.00 -0.01 0.06 16 6 -0.13 0.04 -0.00 -0.01 0.15 0.00 -0.09 0.12 0.04 17 6 -0.15 0.08 -0.09 -0.01 0.17 0.04 -0.09 0.11 -0.01 18 6 -0.07 0.05 -0.15 0.01 0.02 0.06 -0.00 -0.04 -0.04 19 6 0.04 -0.01 -0.12 0.02 -0.13 0.05 0.09 -0.18 -0.02 20 6 0.06 -0.05 -0.02 0.02 -0.15 0.01 0.09 -0.17 0.03 21 1 0.15 -0.10 0.00 0.03 -0.27 -0.00 0.16 -0.28 0.04 22 1 0.11 -0.03 -0.16 0.03 -0.25 0.06 0.15 -0.30 -0.04 23 1 -0.09 0.08 -0.22 0.01 0.03 0.09 -0.01 -0.06 -0.08 24 1 -0.24 0.13 -0.12 -0.02 0.29 0.05 -0.16 0.22 -0.02 25 1 -0.19 0.06 0.04 -0.02 0.27 -0.02 -0.15 0.24 0.06 26 8 0.07 -0.01 0.17 -0.02 -0.04 -0.08 -0.02 0.14 0.21 27 1 0.11 0.01 0.15 -0.03 -0.06 -0.06 -0.04 0.25 0.15 28 1 -0.04 -0.08 0.16 0.00 0.02 -0.07 0.02 -0.11 0.16 4 5 6 A A A Frequencies -- 70.8279 135.3014 153.7225 Red. masses -- 5.4252 5.3493 5.9811 Frc consts -- 0.0160 0.0577 0.0833 IR Inten -- 2.5112 2.6012 0.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.18 0.03 -0.03 0.02 0.03 0.07 -0.02 0.01 2 6 0.05 -0.12 -0.08 0.01 0.04 0.09 -0.07 -0.12 -0.01 3 6 0.04 -0.05 -0.04 -0.01 -0.01 0.27 -0.10 -0.15 0.07 4 6 -0.04 -0.01 -0.05 0.04 -0.01 0.21 -0.21 -0.09 0.05 5 6 -0.06 0.08 -0.01 0.09 0.00 -0.07 -0.22 0.06 -0.04 6 6 0.01 0.13 0.05 0.08 0.01 -0.25 -0.12 0.15 -0.09 7 6 0.10 0.09 0.05 0.01 -0.01 -0.05 -0.02 0.08 -0.01 8 6 0.11 0.00 0.01 -0.03 -0.02 0.21 -0.02 -0.08 0.07 9 1 0.18 -0.03 0.01 -0.07 -0.03 0.29 0.07 -0.12 0.11 10 1 0.15 0.13 0.10 -0.00 -0.01 -0.14 0.07 0.15 -0.02 11 1 -0.00 0.20 0.08 0.12 0.04 -0.51 -0.12 0.26 -0.18 12 1 -0.13 0.11 -0.02 0.13 0.01 -0.18 -0.31 0.11 -0.09 13 1 -0.10 -0.05 -0.09 0.05 -0.01 0.31 -0.29 -0.15 0.05 14 8 0.12 -0.11 -0.18 0.07 0.12 -0.22 -0.12 -0.07 -0.11 15 6 0.00 -0.14 0.02 -0.02 -0.01 0.03 0.05 0.11 -0.02 16 6 -0.02 -0.09 0.02 -0.05 -0.02 0.02 0.08 0.11 -0.01 17 6 -0.08 0.11 0.02 -0.06 -0.01 -0.01 0.12 0.01 0.01 18 6 -0.12 0.26 0.02 -0.04 0.00 -0.03 0.13 -0.07 0.01 19 6 -0.09 0.17 0.02 -0.02 0.01 -0.02 0.09 -0.01 0.00 20 6 -0.03 -0.03 0.02 -0.01 0.00 0.01 0.06 0.09 -0.01 21 1 -0.02 -0.07 0.02 0.00 0.01 0.02 0.05 0.11 -0.02 22 1 -0.12 0.28 0.02 0.00 0.02 -0.03 0.09 -0.05 0.02 23 1 -0.17 0.43 0.02 -0.05 0.01 -0.05 0.17 -0.17 0.02 24 1 -0.10 0.17 0.02 -0.07 -0.02 -0.02 0.13 -0.02 0.01 25 1 0.01 -0.18 0.03 -0.07 -0.03 0.03 0.09 0.14 -0.02 26 8 -0.01 -0.09 0.09 -0.03 -0.12 -0.09 0.24 0.00 0.07 27 1 -0.04 -0.03 0.06 -0.02 -0.24 -0.03 0.14 0.09 0.04 28 1 0.02 -0.24 0.06 -0.06 0.14 -0.04 0.10 -0.11 0.05 7 8 9 A A A Frequencies -- 207.1353 232.3257 266.7349 Red. masses -- 4.6396 5.7614 5.9995 Frc consts -- 0.1173 0.1832 0.2515 IR Inten -- 5.8224 18.5276 9.8501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.11 -0.03 -0.04 0.03 0.01 -0.05 0.07 2 6 0.01 -0.00 -0.02 0.01 -0.04 0.01 -0.02 0.05 0.07 3 6 0.01 -0.01 0.09 0.06 0.01 -0.04 -0.07 0.19 -0.01 4 6 0.02 -0.02 0.09 0.09 0.01 -0.05 -0.01 0.17 -0.03 5 6 0.04 -0.01 0.00 0.09 -0.00 -0.00 0.01 0.02 -0.02 6 6 0.04 -0.00 -0.08 0.09 -0.01 0.06 -0.11 -0.07 0.01 7 6 0.02 -0.01 0.00 0.08 0.01 0.01 -0.20 -0.02 -0.03 8 6 0.00 -0.02 0.10 0.08 0.03 -0.04 -0.19 0.13 -0.06 9 1 -0.01 -0.02 0.13 0.10 0.02 -0.06 -0.31 0.19 -0.08 10 1 0.01 -0.02 -0.03 0.07 -0.00 0.03 -0.27 -0.08 -0.03 11 1 0.06 0.01 -0.20 0.08 -0.02 0.13 -0.11 -0.18 0.06 12 1 0.05 -0.01 -0.02 0.08 -0.00 0.00 0.12 -0.02 -0.01 13 1 0.02 -0.02 0.14 0.10 0.02 -0.08 0.06 0.22 -0.04 14 8 0.05 -0.05 0.06 0.08 -0.04 -0.07 0.06 0.05 -0.04 15 6 -0.04 -0.06 -0.20 -0.14 0.14 -0.02 0.01 -0.07 -0.04 16 6 0.06 -0.02 -0.16 -0.17 0.19 -0.02 0.05 -0.11 -0.03 17 6 0.08 0.03 0.01 -0.11 -0.02 0.02 0.03 -0.02 0.01 18 6 -0.04 0.03 0.11 -0.08 -0.22 0.05 -0.02 0.09 0.03 19 6 -0.15 -0.05 0.05 -0.15 -0.02 0.04 -0.02 -0.03 0.02 20 6 -0.15 -0.10 -0.12 -0.20 0.18 0.01 0.01 -0.13 -0.02 21 1 -0.25 -0.15 -0.17 -0.27 0.25 -0.01 0.02 -0.21 -0.03 22 1 -0.25 -0.06 0.13 -0.15 -0.07 0.05 -0.05 -0.02 0.04 23 1 -0.04 0.08 0.22 -0.00 -0.48 0.07 -0.06 0.23 0.05 24 1 0.20 0.08 0.06 -0.06 -0.06 0.03 0.06 -0.00 0.03 25 1 0.16 0.00 -0.23 -0.20 0.27 -0.02 0.09 -0.15 -0.04 26 8 0.05 0.23 0.12 0.22 -0.10 0.03 0.34 -0.16 0.04 27 1 0.08 0.43 0.00 -0.01 -0.05 0.03 0.28 -0.16 0.05 28 1 -0.13 -0.16 0.02 -0.03 -0.07 0.05 -0.07 -0.03 0.08 10 11 12 A A A Frequencies -- 320.4954 339.8528 404.2907 Red. masses -- 6.3527 1.0595 4.4745 Frc consts -- 0.3845 0.0721 0.4309 IR Inten -- 8.3431 236.5484 1.2302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 -0.04 -0.00 -0.01 -0.00 0.06 0.07 -0.13 2 6 0.04 -0.09 -0.08 0.01 -0.00 0.00 0.03 0.01 -0.14 3 6 -0.05 0.12 0.02 0.00 -0.00 0.00 0.01 0.01 -0.09 4 6 -0.04 0.11 0.06 -0.00 0.00 -0.01 -0.01 0.01 -0.05 5 6 -0.02 -0.01 0.02 -0.01 0.00 -0.00 -0.05 -0.03 0.16 6 6 -0.10 -0.06 -0.07 -0.01 -0.00 0.00 -0.01 0.02 -0.10 7 6 -0.16 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 -0.06 8 6 -0.15 0.07 0.04 -0.00 -0.00 -0.01 -0.03 -0.05 0.15 9 1 -0.27 0.11 0.06 -0.00 -0.00 -0.01 -0.07 -0.09 0.37 10 1 -0.21 -0.08 -0.04 0.00 -0.00 -0.00 0.01 0.02 -0.11 11 1 -0.08 -0.11 -0.15 -0.01 -0.00 0.01 0.01 0.05 -0.22 12 1 0.07 -0.05 0.04 -0.00 0.00 -0.01 -0.07 -0.07 0.34 13 1 0.00 0.14 0.10 -0.01 -0.00 -0.01 -0.00 0.02 -0.12 14 8 0.33 -0.24 0.02 0.01 -0.00 -0.01 0.08 -0.07 0.04 15 6 0.02 0.02 0.03 -0.01 -0.01 -0.00 0.01 0.07 0.11 16 6 0.01 0.13 0.03 -0.01 0.01 0.00 -0.08 -0.07 0.10 17 6 0.04 0.05 -0.00 -0.00 0.01 0.01 -0.12 -0.07 0.01 18 6 0.12 -0.09 -0.03 0.00 -0.01 0.01 -0.13 0.03 -0.01 19 6 0.07 0.07 -0.03 -0.00 0.00 0.00 0.00 -0.04 0.04 20 6 0.03 0.14 -0.00 -0.01 0.01 -0.00 0.02 -0.04 0.13 21 1 0.04 0.24 0.01 0.02 0.05 0.01 0.07 -0.09 0.14 22 1 0.06 0.08 -0.03 -0.01 0.01 0.01 0.10 -0.07 -0.03 23 1 0.16 -0.25 -0.04 0.01 -0.03 0.01 -0.16 0.10 -0.07 24 1 0.00 0.05 -0.02 -0.01 0.02 0.01 -0.14 -0.13 -0.01 25 1 0.00 0.20 0.02 -0.01 0.02 0.00 -0.14 -0.18 0.17 26 8 -0.16 0.00 0.05 -0.04 0.02 0.01 0.15 0.13 -0.12 27 1 -0.28 0.12 0.01 0.97 -0.22 -0.04 0.17 0.19 -0.15 28 1 0.11 -0.24 -0.02 -0.01 -0.02 0.01 0.18 0.03 -0.14 13 14 15 A A A Frequencies -- 411.3681 413.6620 437.3630 Red. masses -- 3.0440 2.8480 4.9544 Frc consts -- 0.3035 0.2871 0.5584 IR Inten -- 0.0529 0.3009 2.0770 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 -0.00 0.00 0.02 0.12 0.00 2 6 0.01 0.00 -0.05 -0.00 -0.00 0.01 0.10 0.05 0.16 3 6 0.01 0.00 -0.04 -0.00 0.00 0.01 0.02 -0.12 0.22 4 6 -0.04 -0.05 0.20 0.00 0.01 -0.01 -0.08 -0.05 -0.10 5 6 0.01 0.03 -0.17 -0.00 -0.00 0.01 -0.11 0.02 -0.12 6 6 -0.01 0.01 -0.03 -0.00 -0.00 0.00 -0.15 -0.03 0.16 7 6 -0.04 -0.05 0.20 0.00 0.00 -0.01 0.00 -0.03 -0.13 8 6 0.02 0.03 -0.17 -0.00 0.00 0.01 0.02 -0.11 -0.08 9 1 0.05 0.07 -0.39 -0.01 -0.00 0.02 0.03 -0.06 -0.26 10 1 -0.07 -0.09 0.44 0.00 0.01 -0.03 0.12 0.07 -0.30 11 1 -0.00 0.02 -0.07 -0.00 -0.00 0.01 -0.19 -0.02 0.37 12 1 0.04 0.07 -0.34 0.00 -0.00 0.02 -0.09 0.06 -0.29 13 1 -0.08 -0.11 0.50 0.01 0.01 -0.03 -0.14 -0.08 -0.33 14 8 0.04 -0.03 0.02 -0.00 0.00 -0.00 0.25 0.05 0.01 15 6 0.01 0.03 0.04 0.00 -0.00 -0.01 0.00 0.05 -0.00 16 6 -0.02 -0.04 0.04 0.06 -0.19 -0.01 -0.02 -0.02 -0.01 17 6 -0.05 -0.01 0.00 -0.05 0.20 -0.00 -0.02 -0.03 -0.01 18 6 -0.05 0.01 -0.01 0.00 -0.00 0.00 -0.06 0.02 0.01 19 6 0.01 -0.03 0.01 0.06 -0.19 0.00 -0.02 -0.03 0.02 20 6 0.00 -0.00 0.05 -0.06 0.20 -0.01 -0.01 -0.02 0.02 21 1 0.02 -0.00 0.06 -0.14 0.45 -0.01 -0.03 -0.05 0.01 22 1 0.05 -0.06 -0.01 0.12 -0.43 0.00 0.00 -0.05 0.01 23 1 -0.06 0.04 -0.03 0.00 0.00 0.00 -0.07 0.06 0.01 24 1 -0.06 -0.02 -0.00 -0.12 0.44 0.00 0.00 -0.05 -0.00 25 1 -0.04 -0.10 0.07 0.14 -0.43 -0.01 -0.03 -0.05 0.01 26 8 0.05 0.06 -0.05 0.00 -0.01 0.01 0.01 0.08 -0.05 27 1 0.05 0.08 -0.06 -0.03 -0.00 0.01 -0.11 0.07 -0.02 28 1 0.06 0.02 -0.06 0.00 -0.00 0.00 -0.05 0.20 -0.03 16 17 18 A A A Frequencies -- 476.2301 512.3321 619.5691 Red. masses -- 4.6836 3.8477 5.3480 Frc consts -- 0.6258 0.5951 1.2095 IR Inten -- 6.1205 17.6366 100.3827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.10 -0.09 0.06 0.11 0.26 -0.07 0.04 2 6 -0.15 -0.15 -0.04 -0.03 -0.00 0.05 0.13 -0.07 -0.05 3 6 -0.11 0.02 0.22 0.01 0.00 -0.12 0.09 0.01 0.04 4 6 0.07 0.05 -0.00 -0.01 -0.04 -0.02 0.04 0.09 0.05 5 6 0.13 0.00 -0.08 -0.02 -0.03 0.04 0.04 0.11 0.02 6 6 0.11 -0.04 0.16 0.02 0.02 -0.07 -0.11 -0.00 0.00 7 6 0.03 0.07 -0.08 0.02 -0.01 0.05 -0.06 -0.02 -0.03 8 6 -0.01 0.13 0.01 0.02 -0.02 -0.01 -0.04 -0.05 -0.00 9 1 0.05 0.16 -0.18 0.03 -0.06 0.11 -0.12 0.01 -0.06 10 1 -0.04 0.05 -0.31 0.01 -0.03 0.18 0.01 0.04 -0.07 11 1 0.10 -0.11 0.27 0.02 0.05 -0.11 -0.09 -0.09 -0.03 12 1 0.15 0.04 -0.27 -0.07 -0.04 0.16 0.14 0.09 -0.04 13 1 0.20 0.16 -0.14 -0.03 -0.06 0.07 0.01 0.07 -0.02 14 8 -0.10 -0.17 -0.07 0.11 -0.03 -0.02 -0.12 0.00 -0.00 15 6 -0.05 0.14 0.04 -0.13 0.27 -0.03 0.17 0.14 -0.04 16 6 0.01 -0.02 0.06 0.02 0.01 -0.02 0.01 0.06 -0.17 17 6 0.01 -0.06 0.01 0.08 -0.11 0.01 0.02 -0.05 -0.16 18 6 -0.00 0.10 -0.02 0.00 0.19 0.01 -0.22 0.02 0.03 19 6 0.05 -0.05 -0.01 0.03 -0.12 -0.03 -0.04 -0.06 0.10 20 6 0.03 -0.01 0.03 -0.01 0.01 -0.07 -0.02 0.04 0.10 21 1 0.12 -0.12 0.05 0.06 -0.23 -0.07 -0.14 -0.18 0.03 22 1 0.10 -0.18 -0.02 0.07 -0.42 0.01 0.15 -0.25 -0.00 23 1 -0.03 0.17 -0.04 -0.02 0.30 0.03 -0.20 -0.05 0.10 24 1 0.01 -0.20 -0.00 0.17 -0.39 0.01 0.27 -0.23 -0.09 25 1 0.04 -0.15 0.06 0.14 -0.20 -0.07 -0.06 -0.14 -0.07 26 8 0.00 0.07 -0.03 -0.06 -0.07 0.05 -0.11 -0.05 0.05 27 1 0.10 0.15 -0.09 0.02 -0.19 0.10 -0.02 -0.15 0.09 28 1 0.12 -0.13 -0.09 -0.07 0.07 0.09 0.37 -0.14 0.06 19 20 21 A A A Frequencies -- 632.0365 634.9059 677.6493 Red. masses -- 6.4186 6.4199 5.0684 Frc consts -- 1.5107 1.5248 1.3713 IR Inten -- 4.0637 0.4056 15.3245 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.03 0.01 0.01 0.04 0.16 0.11 2 6 0.03 -0.02 0.00 0.01 -0.02 -0.01 -0.11 -0.07 0.17 3 6 -0.01 0.14 0.03 -0.00 -0.00 0.00 -0.16 -0.01 -0.05 4 6 -0.25 0.20 0.01 0.01 0.00 0.00 -0.01 -0.11 -0.09 5 6 -0.22 -0.24 -0.08 0.01 0.01 0.00 -0.00 -0.13 0.01 6 6 0.01 -0.14 -0.03 -0.00 0.00 0.00 0.17 0.03 -0.03 7 6 0.27 -0.21 0.00 -0.01 0.01 -0.00 -0.05 0.12 0.05 8 6 0.20 0.23 0.08 -0.01 -0.00 0.00 -0.05 0.12 -0.04 9 1 0.03 0.31 0.06 -0.01 0.00 -0.01 0.07 0.03 0.12 10 1 0.15 -0.30 -0.04 -0.01 0.01 -0.01 -0.22 -0.03 0.22 11 1 -0.05 0.26 0.03 0.00 -0.02 -0.00 0.15 -0.00 0.07 12 1 -0.04 -0.32 -0.08 0.01 0.01 -0.01 -0.20 -0.10 0.21 13 1 -0.11 0.30 0.04 0.01 0.00 0.00 0.10 -0.06 0.08 14 8 -0.04 0.01 -0.00 -0.01 -0.02 -0.00 0.08 -0.09 -0.06 15 6 0.04 0.02 -0.01 0.01 0.00 -0.15 0.14 0.04 -0.03 16 6 -0.00 0.00 -0.04 -0.25 -0.07 -0.20 0.05 -0.06 -0.14 17 6 -0.00 -0.01 -0.02 -0.21 -0.07 0.25 0.01 0.06 -0.14 18 6 -0.04 -0.00 0.01 -0.01 0.00 0.15 -0.12 -0.12 0.02 19 6 0.00 -0.00 0.03 0.27 0.08 0.22 -0.01 0.05 0.10 20 6 0.01 0.01 0.01 0.20 0.06 -0.23 0.05 -0.07 0.09 21 1 -0.03 -0.02 -0.00 0.01 -0.00 -0.30 -0.12 0.04 0.04 22 1 0.03 -0.02 0.01 0.17 0.04 0.31 0.03 0.33 0.01 23 1 -0.04 -0.01 0.01 -0.07 -0.03 -0.27 -0.14 -0.01 0.07 24 1 0.04 -0.02 -0.01 -0.02 -0.03 0.32 0.10 0.34 -0.07 25 1 -0.02 -0.02 -0.02 -0.15 -0.05 -0.28 -0.08 0.04 -0.06 26 8 -0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.03 0.04 -0.03 27 1 -0.01 -0.03 0.02 -0.05 -0.01 -0.01 -0.00 -0.13 0.06 28 1 0.04 0.00 0.01 0.01 0.00 0.01 0.05 0.25 0.05 22 23 24 A A A Frequencies -- 697.9485 711.4324 715.3151 Red. masses -- 1.8404 1.6171 3.4189 Frc consts -- 0.5282 0.4822 1.0307 IR Inten -- 57.5668 80.0120 42.5357 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 -0.02 0.05 0.00 2 6 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.01 -0.17 0.20 3 6 0.00 0.02 -0.10 -0.01 -0.00 0.00 0.10 0.01 0.03 4 6 -0.01 -0.03 0.07 -0.00 -0.00 -0.00 0.04 0.16 -0.05 5 6 0.02 0.02 -0.15 -0.00 -0.01 0.00 0.04 0.12 0.05 6 6 -0.00 -0.01 0.08 0.01 0.00 -0.00 -0.11 -0.00 -0.10 7 6 0.02 0.04 -0.14 -0.00 0.01 0.00 0.03 -0.10 -0.00 8 6 -0.01 -0.01 0.09 -0.00 0.01 -0.00 0.05 -0.06 -0.08 9 1 -0.06 -0.10 0.48 0.00 0.00 -0.00 -0.11 -0.06 0.19 10 1 -0.03 -0.02 0.12 -0.01 0.00 0.00 0.07 -0.11 0.44 11 1 -0.08 -0.11 0.58 0.01 0.00 -0.00 -0.16 -0.11 0.23 12 1 -0.04 -0.03 0.13 -0.01 -0.00 0.00 0.14 -0.04 0.49 13 1 -0.07 -0.11 0.52 0.00 -0.00 -0.00 -0.06 0.06 0.23 14 8 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.08 -0.09 15 6 0.00 -0.00 -0.00 0.03 -0.08 -0.00 -0.03 0.01 0.00 16 6 0.00 0.00 -0.00 -0.02 0.06 -0.00 0.00 -0.03 0.03 17 6 0.00 -0.00 -0.00 0.04 -0.13 -0.00 -0.01 0.01 0.03 18 6 -0.00 0.00 0.00 -0.02 0.06 0.00 0.04 -0.03 -0.01 19 6 0.00 -0.00 0.00 0.04 -0.13 0.00 -0.01 0.01 -0.02 20 6 0.00 0.00 0.00 -0.01 0.06 0.01 0.00 -0.03 -0.02 21 1 -0.00 0.00 0.00 -0.15 0.49 0.01 0.00 0.06 -0.01 22 1 0.01 -0.00 0.00 -0.05 0.20 -0.00 -0.08 0.15 -0.00 23 1 -0.00 0.00 0.00 -0.18 0.57 -0.00 0.00 0.09 -0.01 24 1 0.01 -0.00 -0.00 -0.05 0.19 -0.00 -0.08 0.14 0.01 25 1 -0.00 0.00 -0.00 -0.15 0.48 -0.00 -0.00 0.05 0.02 26 8 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.08 -0.05 27 1 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.02 0.09 -0.06 28 1 -0.00 -0.00 0.01 -0.02 0.00 0.00 -0.08 0.15 -0.05 25 26 27 A A A Frequencies -- 752.9859 799.4143 827.4613 Red. masses -- 2.1292 2.4202 5.0302 Frc consts -- 0.7113 0.9113 2.0292 IR Inten -- 51.0119 17.8173 64.1433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.07 0.01 -0.07 -0.06 0.32 0.05 0.14 2 6 -0.01 -0.01 -0.07 0.02 0.09 -0.13 0.17 -0.09 0.00 3 6 0.04 0.02 -0.08 -0.02 -0.03 0.16 -0.01 -0.01 0.01 4 6 0.00 0.03 0.08 0.00 -0.01 -0.07 -0.02 -0.04 -0.00 5 6 0.02 0.05 -0.00 -0.01 -0.01 -0.01 -0.03 -0.08 -0.02 6 6 -0.05 -0.02 0.07 0.02 0.02 -0.08 0.06 -0.00 0.00 7 6 0.02 -0.04 -0.02 0.00 0.00 0.00 -0.08 0.09 0.00 8 6 0.01 -0.05 0.06 0.01 0.01 -0.05 -0.05 0.10 0.01 9 1 -0.00 -0.01 -0.07 0.01 0.00 -0.04 -0.04 0.09 0.04 10 1 0.12 0.07 -0.33 -0.06 -0.07 0.36 -0.21 -0.00 0.02 11 1 -0.01 0.04 -0.23 -0.05 -0.06 0.36 0.05 -0.04 0.03 12 1 0.13 0.10 -0.36 -0.10 -0.10 0.43 -0.12 -0.05 -0.02 13 1 0.01 0.05 -0.10 -0.01 -0.03 0.05 0.06 0.01 -0.03 14 8 -0.00 -0.05 -0.00 0.01 0.05 0.05 -0.04 -0.02 -0.01 15 6 -0.04 0.13 -0.00 -0.04 0.15 -0.00 -0.00 0.02 0.01 16 6 0.02 -0.08 -0.01 0.01 -0.04 -0.00 -0.04 -0.01 0.10 17 6 0.00 0.02 -0.01 -0.01 -0.00 0.00 -0.06 -0.02 0.18 18 6 0.03 -0.10 0.00 0.02 -0.08 0.00 0.12 0.02 -0.00 19 6 -0.02 0.02 -0.00 0.00 0.00 0.00 -0.15 -0.05 -0.17 20 6 0.02 -0.08 -0.01 0.02 -0.04 -0.00 -0.09 -0.03 -0.18 21 1 -0.04 0.07 -0.02 0.01 -0.05 -0.00 -0.08 -0.01 -0.18 22 1 -0.15 0.42 0.01 -0.09 0.31 0.00 -0.40 -0.02 0.00 23 1 -0.09 0.30 0.02 -0.10 0.32 -0.01 0.09 0.12 0.04 24 1 -0.11 0.43 -0.00 -0.10 0.31 0.00 -0.25 -0.04 0.11 25 1 -0.02 0.07 -0.02 0.01 -0.04 -0.00 0.04 -0.05 0.06 26 8 -0.01 -0.02 0.01 -0.01 -0.06 0.05 -0.03 0.06 -0.06 27 1 -0.00 -0.14 0.07 0.01 0.00 0.02 -0.06 -0.22 0.09 28 1 0.04 0.06 0.06 0.13 -0.21 -0.01 0.42 0.09 0.08 28 29 30 A A A Frequencies -- 855.3907 856.9073 864.7318 Red. masses -- 1.2531 1.2581 3.1859 Frc consts -- 0.5402 0.5443 1.4036 IR Inten -- 0.1116 0.0544 16.1915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.21 -0.16 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.04 0.24 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.02 -0.11 4 6 0.00 0.00 -0.00 -0.01 -0.02 0.08 -0.01 -0.03 -0.02 5 6 0.00 0.00 -0.00 -0.01 -0.01 0.06 -0.03 -0.05 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.06 7 6 0.00 -0.00 0.00 0.01 0.02 -0.07 -0.04 0.04 0.02 8 6 0.00 -0.00 0.00 0.01 0.01 -0.07 -0.02 0.03 0.01 9 1 0.01 0.00 -0.03 -0.06 -0.10 0.45 -0.03 0.01 0.12 10 1 0.01 0.00 -0.02 -0.08 -0.11 0.51 -0.05 0.06 -0.23 11 1 -0.00 -0.00 0.01 -0.01 -0.01 0.06 0.07 0.06 -0.30 12 1 -0.00 -0.01 0.03 0.07 0.09 -0.44 -0.05 0.01 -0.21 13 1 -0.00 -0.00 0.03 0.06 0.09 -0.51 -0.03 -0.07 0.14 14 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.10 -0.02 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.11 -0.01 16 6 -0.02 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.02 17 6 -0.02 0.07 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 18 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.01 19 6 0.02 -0.06 0.00 0.00 -0.00 0.00 0.03 -0.01 0.01 20 6 0.02 -0.08 0.00 0.00 -0.00 0.00 0.01 0.01 0.03 21 1 -0.15 0.51 0.00 -0.00 0.02 0.00 0.09 -0.17 0.04 22 1 -0.13 0.44 0.00 -0.00 0.04 0.00 -0.03 0.25 -0.01 23 1 0.01 -0.03 0.00 -0.01 0.01 -0.00 -0.12 0.37 -0.04 24 1 0.15 -0.47 0.00 0.01 -0.02 -0.00 -0.08 0.15 0.00 25 1 0.14 -0.47 0.00 0.01 -0.04 -0.00 0.08 -0.27 0.02 26 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 0.01 27 1 -0.01 -0.00 0.00 0.00 0.02 -0.01 0.02 0.34 -0.17 28 1 -0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.03 -0.16 -0.17 31 32 33 A A A Frequencies -- 936.8881 957.4137 985.7367 Red. masses -- 1.5461 1.4901 1.3809 Frc consts -- 0.7996 0.8048 0.7906 IR Inten -- 7.9974 3.2689 0.0839 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 0.01 0.03 0.01 -0.00 0.00 -0.00 2 6 0.02 -0.01 0.03 -0.03 0.03 -0.05 0.00 -0.00 0.00 3 6 0.01 0.00 0.00 -0.03 -0.01 0.07 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.02 0.02 0.03 -0.11 -0.00 -0.00 0.00 5 6 -0.01 -0.01 0.00 -0.00 0.00 0.04 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.02 -0.02 -0.02 0.09 0.00 -0.00 -0.00 7 6 -0.01 0.01 0.00 0.02 -0.01 -0.02 -0.00 0.00 0.00 8 6 -0.00 0.01 -0.01 0.02 0.01 -0.08 -0.00 0.00 0.00 9 1 -0.02 -0.01 0.08 -0.05 -0.12 0.47 -0.00 0.00 -0.00 10 1 -0.02 0.01 -0.01 0.02 -0.02 0.08 -0.00 0.00 -0.00 11 1 0.01 0.02 -0.09 0.07 0.13 -0.53 -0.00 -0.00 0.00 12 1 -0.01 0.00 -0.04 0.04 0.05 -0.18 -0.00 -0.00 0.00 13 1 -0.01 -0.02 0.09 -0.05 -0.09 0.59 -0.00 -0.00 -0.00 14 8 -0.00 0.02 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 15 6 -0.02 0.09 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 16 6 0.03 -0.10 0.01 -0.00 0.01 0.00 0.03 -0.09 0.00 17 6 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.03 0.09 -0.00 18 6 -0.03 0.09 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 19 6 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.03 -0.09 0.00 20 6 0.03 -0.10 -0.00 -0.01 0.01 -0.01 -0.02 0.08 -0.00 21 1 -0.16 0.52 -0.00 0.01 -0.06 -0.01 0.13 -0.44 -0.00 22 1 0.01 -0.06 -0.00 -0.02 -0.00 -0.00 -0.15 0.49 0.00 23 1 0.15 -0.52 -0.02 -0.02 0.06 0.01 -0.00 -0.01 -0.00 24 1 -0.02 -0.02 0.01 -0.00 -0.01 0.01 0.15 -0.49 0.00 25 1 -0.16 0.53 0.00 0.02 -0.06 0.00 -0.14 0.46 0.00 26 8 -0.01 -0.02 0.03 0.00 -0.01 0.01 -0.00 -0.00 0.00 27 1 0.00 0.08 -0.03 -0.00 -0.06 0.04 0.00 -0.00 0.00 28 1 0.07 -0.06 -0.05 0.05 -0.02 0.02 0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 997.5374 1004.6223 1007.7459 Red. masses -- 1.4120 4.6799 1.3352 Frc consts -- 0.8278 2.7829 0.7989 IR Inten -- 0.5860 27.1666 4.3198 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.16 0.02 0.08 0.01 0.02 -0.03 2 6 -0.02 0.01 -0.00 0.27 -0.10 -0.10 -0.00 -0.00 0.01 3 6 -0.02 -0.00 0.01 0.18 -0.02 0.07 -0.00 0.00 -0.00 4 6 -0.02 -0.00 0.08 0.03 -0.05 -0.01 0.00 -0.00 0.00 5 6 0.02 0.03 -0.10 -0.04 -0.10 -0.07 0.00 0.00 0.00 6 6 0.01 -0.00 0.03 -0.06 -0.04 0.03 -0.00 0.00 -0.00 7 6 -0.00 -0.03 0.08 -0.12 0.14 0.00 0.00 -0.00 0.00 8 6 0.01 0.00 -0.10 0.03 0.14 -0.00 0.00 0.00 0.00 9 1 -0.07 -0.14 0.52 -0.02 0.12 0.20 0.00 0.00 0.00 10 1 0.08 0.08 -0.40 -0.24 0.06 0.04 0.01 0.00 -0.01 11 1 0.04 0.04 -0.17 -0.01 -0.08 -0.30 -0.00 -0.00 0.02 12 1 -0.07 -0.10 0.54 -0.07 -0.17 0.18 0.00 0.00 -0.01 13 1 0.05 0.09 -0.39 -0.07 -0.14 -0.04 0.01 0.00 -0.01 14 8 0.01 0.00 0.00 -0.08 -0.02 0.00 0.00 0.00 -0.00 15 6 0.01 -0.00 0.00 -0.11 -0.00 0.00 0.01 0.00 -0.00 16 6 0.00 0.00 0.00 -0.06 -0.03 -0.08 0.02 -0.03 0.01 17 6 -0.00 -0.00 0.00 0.04 0.03 -0.09 -0.03 0.08 0.01 18 6 -0.00 -0.00 0.00 0.11 0.02 -0.02 0.02 -0.10 0.00 19 6 -0.00 -0.00 -0.00 0.06 0.03 0.08 -0.03 0.08 -0.01 20 6 0.00 0.00 -0.01 -0.03 -0.02 0.13 0.01 -0.03 -0.01 21 1 -0.00 -0.00 -0.01 -0.02 0.05 0.15 -0.06 0.23 -0.01 22 1 -0.01 0.00 -0.00 0.11 -0.05 0.06 0.15 -0.48 -0.02 23 1 -0.00 -0.01 0.00 0.09 0.11 -0.03 -0.18 0.56 -0.00 24 1 -0.00 0.00 0.00 0.07 -0.06 -0.09 0.14 -0.48 0.02 25 1 0.00 -0.00 0.00 -0.09 0.03 -0.09 -0.05 0.23 0.00 26 8 -0.00 0.00 -0.00 0.03 0.03 -0.04 -0.00 -0.02 0.02 27 1 -0.00 -0.00 -0.00 -0.01 -0.08 0.03 0.00 0.03 -0.00 28 1 0.05 -0.03 0.00 -0.47 0.18 0.09 0.01 0.01 -0.02 37 38 39 A A A Frequencies -- 1017.5690 1018.6553 1021.7561 Red. masses -- 3.7076 1.6741 4.9479 Frc consts -- 2.2619 1.0235 3.0435 IR Inten -- 10.9514 1.7708 10.4955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.08 -0.08 0.01 -0.01 0.01 0.09 0.04 -0.08 2 6 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.11 0.03 0.05 3 6 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.07 0.01 -0.04 4 6 0.15 -0.19 -0.02 -0.03 0.05 -0.02 0.07 -0.11 0.02 5 6 0.00 0.01 0.05 -0.01 -0.02 0.07 0.03 0.08 -0.02 6 6 -0.23 -0.01 -0.11 0.06 0.03 -0.09 -0.12 -0.01 0.03 7 6 -0.00 -0.02 0.07 -0.02 -0.01 0.09 0.07 -0.07 -0.05 8 6 0.10 0.24 0.02 -0.01 -0.04 -0.06 0.03 0.08 0.06 9 1 0.03 0.19 0.33 -0.05 -0.13 0.30 0.04 0.15 -0.18 10 1 0.07 0.09 -0.41 0.08 0.12 -0.51 0.04 -0.11 0.26 11 1 -0.31 -0.12 0.35 -0.03 -0.11 0.54 -0.08 0.09 -0.27 12 1 0.06 0.05 -0.24 0.06 0.08 -0.40 -0.03 0.03 0.24 13 1 0.10 -0.24 0.01 -0.04 0.03 0.20 0.11 -0.07 -0.17 14 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 0.00 -0.01 15 6 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.06 0.00 -0.01 16 6 0.05 0.03 0.07 -0.05 -0.02 -0.07 -0.16 -0.05 -0.23 17 6 -0.01 -0.01 0.02 -0.00 0.00 0.00 -0.03 -0.01 0.09 18 6 -0.09 -0.02 0.01 0.09 0.02 -0.01 0.26 0.08 -0.04 19 6 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.05 -0.02 -0.08 20 6 0.03 0.02 -0.07 -0.03 -0.01 0.08 -0.09 -0.02 0.26 21 1 0.04 -0.05 -0.08 -0.02 0.00 0.09 -0.02 -0.04 0.29 22 1 0.00 0.06 -0.03 -0.01 -0.01 0.01 -0.06 -0.01 -0.06 23 1 -0.08 -0.08 -0.02 0.09 0.04 -0.00 0.26 0.09 -0.04 24 1 -0.03 0.05 0.03 0.00 -0.01 -0.00 -0.01 -0.02 0.09 25 1 0.10 -0.05 0.06 -0.06 0.00 -0.07 -0.13 -0.03 -0.26 26 8 -0.01 -0.05 0.06 0.00 0.01 -0.01 -0.02 -0.04 0.05 27 1 0.02 0.06 -0.00 -0.00 -0.03 0.01 0.03 0.06 -0.01 28 1 -0.01 0.11 -0.09 -0.00 -0.02 0.02 0.20 -0.03 -0.07 40 41 42 A A A Frequencies -- 1024.8115 1047.6483 1052.0464 Red. masses -- 5.1119 2.0569 2.2047 Frc consts -- 3.1631 1.3301 1.4377 IR Inten -- 144.9259 3.6402 8.5608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.30 -0.26 -0.01 0.02 -0.01 0.05 0.06 -0.07 2 6 0.10 -0.07 -0.01 0.06 -0.02 -0.01 -0.02 0.00 0.02 3 6 0.07 -0.01 0.00 0.02 -0.01 0.01 -0.01 0.00 -0.01 4 6 -0.08 0.11 0.02 -0.04 -0.07 -0.03 0.00 0.01 0.01 5 6 -0.02 -0.06 -0.02 -0.01 0.16 0.04 0.00 -0.01 -0.00 6 6 0.11 -0.01 0.02 0.14 0.01 0.02 -0.01 -0.00 -0.00 7 6 -0.06 0.08 0.00 0.03 -0.16 -0.03 0.00 0.01 0.00 8 6 -0.03 -0.08 -0.02 -0.05 0.07 0.00 0.00 -0.01 0.00 9 1 0.01 -0.10 -0.03 -0.42 0.23 0.02 0.04 -0.02 -0.02 10 1 -0.09 0.06 0.02 -0.27 -0.38 -0.14 0.03 0.03 0.02 11 1 0.12 -0.07 -0.02 0.15 0.00 0.03 -0.01 0.01 -0.00 12 1 0.03 -0.09 0.03 -0.34 0.32 -0.00 0.03 -0.03 0.01 13 1 -0.06 0.13 -0.03 -0.31 -0.27 -0.07 0.05 0.05 -0.01 14 8 -0.03 -0.04 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.07 -0.03 -0.04 -0.01 0.00 -0.00 0.01 -0.01 -0.00 16 6 0.02 0.04 0.00 0.00 0.00 0.01 -0.03 -0.00 0.08 17 6 -0.03 -0.03 0.12 0.00 0.00 -0.01 -0.02 -0.01 -0.17 18 6 -0.04 0.00 -0.02 0.00 0.00 -0.00 0.13 0.04 -0.02 19 6 -0.02 -0.02 -0.07 0.01 0.00 0.02 0.04 0.01 0.17 20 6 -0.00 0.03 0.05 -0.00 -0.00 -0.00 -0.06 -0.01 -0.07 21 1 0.11 -0.13 0.07 -0.03 -0.01 -0.01 -0.36 -0.13 -0.19 22 1 0.04 0.12 -0.15 -0.00 0.00 0.03 -0.25 -0.08 0.42 23 1 -0.03 -0.09 -0.13 0.00 -0.00 -0.02 0.13 0.05 -0.05 24 1 -0.06 0.08 0.13 -0.03 -0.01 -0.03 -0.38 -0.12 -0.32 25 1 0.19 -0.12 -0.08 -0.01 -0.01 0.02 -0.26 -0.09 0.27 26 8 -0.03 -0.18 0.21 0.00 -0.01 0.01 -0.01 -0.04 0.05 27 1 0.07 0.20 0.01 0.00 0.00 0.00 0.03 0.03 0.01 28 1 -0.26 0.46 -0.27 -0.10 0.07 -0.01 0.08 0.05 -0.07 43 44 45 A A A Frequencies -- 1104.9313 1106.3407 1180.0675 Red. masses -- 1.6267 1.5964 1.1314 Frc consts -- 1.1701 1.1512 0.9283 IR Inten -- 8.2132 7.2007 0.6542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.00 2 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 3 6 0.02 0.01 0.00 -0.04 -0.05 -0.02 0.01 0.00 0.00 4 6 0.01 -0.00 0.00 -0.11 0.03 -0.01 -0.00 0.00 -0.00 5 6 -0.01 -0.01 -0.00 0.06 0.08 0.03 -0.00 -0.00 -0.00 6 6 0.00 0.01 0.00 0.01 -0.08 -0.02 0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 -0.05 0.03 -0.00 0.00 0.00 0.00 8 6 -0.01 -0.01 -0.00 0.09 0.05 0.03 -0.00 0.00 0.00 9 1 -0.09 0.03 -0.01 0.56 -0.15 0.04 -0.02 0.01 -0.00 10 1 0.02 0.01 0.00 -0.24 -0.11 -0.05 0.02 0.02 0.01 11 1 -0.00 0.07 0.01 0.07 -0.54 -0.10 0.01 -0.04 -0.01 12 1 -0.05 0.00 -0.01 0.25 0.01 0.03 -0.02 0.01 -0.00 13 1 0.04 0.01 0.00 -0.36 -0.14 -0.06 -0.01 -0.01 -0.00 14 8 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 -0.00 -0.00 15 6 -0.00 -0.01 0.06 0.01 0.01 0.01 -0.00 -0.00 0.00 16 6 -0.11 -0.03 -0.02 -0.02 -0.01 -0.00 0.01 0.00 -0.02 17 6 0.05 0.02 -0.07 0.00 0.00 -0.01 -0.05 -0.01 -0.02 18 6 0.01 0.00 0.09 0.00 0.00 0.01 0.01 0.00 0.07 19 6 -0.06 -0.02 -0.05 -0.01 -0.00 -0.01 0.04 0.01 -0.03 20 6 0.10 0.03 -0.06 0.01 0.00 -0.01 -0.01 -0.00 -0.01 21 1 0.43 0.12 0.06 0.05 0.02 0.01 -0.14 -0.04 -0.05 22 1 -0.23 -0.07 0.08 -0.04 -0.01 0.01 0.36 0.11 -0.29 23 1 0.08 0.02 0.58 0.01 0.00 0.08 0.09 0.02 0.65 24 1 0.26 0.08 0.01 0.03 0.01 -0.00 -0.46 -0.14 -0.19 25 1 -0.39 -0.12 0.20 -0.07 -0.01 0.04 0.15 0.04 -0.13 26 8 -0.00 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 0.02 0.15 -0.08 -0.00 0.02 -0.01 0.00 -0.01 0.00 28 1 0.04 0.08 -0.08 -0.02 -0.01 0.00 0.01 -0.00 -0.00 46 47 48 A A A Frequencies -- 1182.1508 1197.7981 1205.7797 Red. masses -- 1.1365 1.2777 1.1679 Frc consts -- 0.9358 1.0800 1.0004 IR Inten -- 13.0289 109.7934 0.3054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.02 0.03 2 6 0.02 -0.00 -0.00 -0.06 0.01 0.01 0.01 0.00 -0.01 3 6 -0.02 0.00 -0.00 0.08 0.00 0.01 -0.02 -0.00 0.00 4 6 0.01 -0.00 0.00 -0.06 -0.02 -0.01 -0.01 -0.01 -0.00 5 6 0.04 -0.01 0.00 0.04 -0.03 0.00 0.02 -0.00 0.00 6 6 -0.01 0.07 0.01 0.01 0.01 0.00 -0.00 0.00 0.00 7 6 -0.04 -0.04 -0.02 0.00 0.04 0.01 0.01 0.00 0.00 8 6 0.01 -0.01 0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 9 1 0.27 -0.12 0.01 -0.39 0.18 -0.01 -0.09 0.04 -0.00 10 1 -0.43 -0.33 -0.13 0.14 0.14 0.05 0.09 0.06 0.03 11 1 -0.09 0.65 0.13 -0.01 0.12 0.02 -0.00 0.01 0.00 12 1 0.33 -0.14 0.02 0.50 -0.23 0.02 0.13 -0.05 0.01 13 1 -0.01 -0.02 -0.01 -0.47 -0.32 -0.12 -0.08 -0.05 -0.02 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 0.06 0.01 -0.01 0.01 0.01 0.00 16 6 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.05 0.01 -0.04 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.04 -0.01 -0.01 18 6 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.04 -0.01 0.03 20 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.02 0.02 21 1 0.00 0.00 0.00 -0.11 -0.04 -0.05 0.42 0.13 0.16 22 1 0.02 0.01 -0.02 0.01 0.00 -0.03 -0.38 -0.12 0.31 23 1 0.01 0.00 0.04 0.01 0.00 0.01 -0.01 -0.00 -0.03 24 1 -0.04 -0.01 -0.02 0.02 0.01 0.03 -0.41 -0.12 -0.16 25 1 0.01 0.01 -0.01 -0.12 -0.04 0.11 0.35 0.11 -0.29 26 8 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 27 1 0.00 0.02 -0.01 -0.02 -0.11 0.06 0.01 0.12 -0.07 28 1 -0.04 0.04 -0.01 0.01 -0.16 0.08 -0.05 0.10 -0.03 49 50 51 A A A Frequencies -- 1218.2619 1223.5803 1245.2803 Red. masses -- 1.9833 2.3113 1.5707 Frc consts -- 1.7343 2.0388 1.4351 IR Inten -- 130.4828 35.1721 92.8812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.04 -0.09 -0.07 0.03 -0.02 -0.05 0.11 2 6 -0.10 0.02 0.02 0.09 -0.02 -0.03 -0.08 0.03 -0.03 3 6 0.17 0.03 0.02 -0.12 0.00 -0.01 0.09 0.02 0.03 4 6 0.04 0.02 0.01 0.01 -0.01 -0.00 0.01 0.01 -0.00 5 6 -0.07 -0.03 -0.02 0.02 0.02 0.00 -0.02 -0.02 -0.01 6 6 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 7 6 -0.06 0.02 -0.01 0.03 -0.02 -0.00 -0.03 0.01 -0.00 8 6 0.05 -0.02 0.01 -0.02 -0.00 -0.00 0.02 -0.01 0.00 9 1 0.17 -0.07 0.01 0.07 -0.04 0.00 0.01 -0.00 0.01 10 1 -0.35 -0.19 -0.09 0.16 0.06 0.04 -0.12 -0.05 -0.03 11 1 0.01 -0.04 -0.01 -0.01 -0.00 -0.00 0.01 -0.02 -0.00 12 1 -0.41 0.12 -0.04 -0.02 0.03 0.01 -0.11 0.02 -0.01 13 1 0.05 0.02 0.00 0.14 0.09 0.03 -0.08 -0.07 -0.00 14 8 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.00 15 6 0.12 0.02 -0.03 0.21 0.09 -0.10 0.08 0.02 0.05 16 6 0.02 0.01 -0.00 0.01 -0.00 0.03 0.02 0.01 -0.03 17 6 -0.03 -0.01 0.03 -0.03 -0.01 0.07 -0.03 -0.01 0.01 18 6 0.01 0.00 -0.00 0.02 0.01 -0.02 0.01 0.00 0.01 19 6 -0.05 -0.02 -0.01 -0.07 -0.02 -0.03 0.00 0.00 -0.03 20 6 0.05 0.02 0.01 0.05 0.01 0.02 -0.04 -0.01 -0.02 21 1 0.06 0.01 0.01 -0.19 -0.05 -0.08 -0.24 -0.09 -0.11 22 1 -0.22 -0.07 0.12 -0.09 -0.03 -0.02 -0.02 -0.01 -0.01 23 1 0.01 0.00 0.03 0.03 0.01 0.09 -0.00 0.00 -0.09 24 1 -0.22 -0.07 -0.05 -0.22 -0.06 -0.00 0.03 0.01 0.04 25 1 -0.02 -0.03 0.04 -0.33 -0.09 0.32 -0.02 -0.00 0.01 26 8 0.01 0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.04 -0.01 27 1 -0.07 -0.32 0.18 0.01 0.02 -0.02 0.16 0.64 -0.40 28 1 0.11 -0.45 0.19 -0.67 0.16 0.09 0.13 0.40 -0.22 52 53 54 A A A Frequencies -- 1317.0626 1329.3697 1347.4498 Red. masses -- 3.7478 4.7285 2.0654 Frc consts -- 3.8304 4.9234 2.2095 IR Inten -- 24.9887 16.9256 13.1798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.04 -0.04 0.01 -0.00 -0.03 -0.10 0.04 0.03 2 6 0.14 -0.06 0.02 0.05 -0.02 0.01 0.06 -0.04 0.01 3 6 -0.08 -0.07 -0.03 -0.04 0.34 0.07 -0.03 -0.01 -0.01 4 6 -0.01 0.00 -0.00 -0.13 -0.13 -0.05 -0.08 -0.04 -0.02 5 6 -0.00 0.04 0.01 0.19 -0.11 0.01 0.05 -0.00 0.01 6 6 0.00 -0.01 -0.00 -0.02 0.17 0.03 -0.01 0.07 0.01 7 6 0.03 -0.00 0.01 -0.16 -0.14 -0.05 -0.03 -0.02 -0.01 8 6 -0.03 0.02 0.00 0.15 -0.09 0.00 0.07 -0.01 0.01 9 1 -0.04 0.03 -0.00 0.20 -0.11 0.00 -0.23 0.12 -0.01 10 1 0.03 -0.01 0.00 0.39 0.25 0.11 -0.06 -0.04 -0.02 11 1 -0.00 0.02 0.00 0.02 -0.18 -0.03 0.02 -0.17 -0.03 12 1 0.17 -0.04 0.02 -0.42 0.16 -0.03 0.13 -0.03 0.01 13 1 0.16 0.13 0.05 -0.20 -0.18 -0.07 0.27 0.21 0.09 14 8 -0.00 0.04 0.01 -0.03 -0.03 -0.01 -0.00 0.03 0.01 15 6 0.12 0.01 0.23 0.00 0.00 0.07 0.02 -0.01 -0.05 16 6 0.09 0.03 -0.11 0.03 0.01 -0.03 -0.09 -0.02 0.05 17 6 -0.14 -0.04 -0.05 -0.04 -0.01 -0.02 0.08 0.02 0.03 18 6 0.02 0.00 0.12 0.01 0.00 0.04 -0.01 -0.00 -0.11 19 6 0.08 0.03 -0.12 0.04 0.01 -0.03 -0.07 -0.02 0.05 20 6 -0.09 -0.02 -0.06 -0.04 -0.01 -0.02 0.10 0.03 0.02 21 1 -0.24 -0.09 -0.13 0.01 0.01 0.00 -0.28 -0.10 -0.13 22 1 -0.33 -0.10 0.21 -0.07 -0.02 0.05 0.01 0.00 -0.02 23 1 -0.02 -0.01 -0.13 -0.01 -0.00 -0.04 0.03 0.01 0.17 24 1 0.22 0.07 0.10 0.09 0.03 0.03 -0.03 -0.01 -0.01 25 1 0.07 -0.00 -0.08 0.01 0.00 -0.01 0.20 0.05 -0.19 26 8 0.02 0.01 -0.00 0.01 0.01 0.01 0.00 -0.02 -0.01 27 1 -0.01 -0.11 0.06 -0.03 -0.15 0.10 0.06 0.22 -0.15 28 1 0.43 -0.36 -0.01 -0.10 0.06 -0.03 0.56 -0.24 -0.02 55 56 57 A A A Frequencies -- 1359.1789 1373.1446 1424.2486 Red. masses -- 1.5025 1.3363 1.2093 Frc consts -- 1.6354 1.4846 1.4454 IR Inten -- 13.6740 19.3438 37.4418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 -0.05 0.06 0.04 0.07 0.07 0.01 2 6 0.04 -0.02 0.00 0.05 -0.03 0.01 -0.01 0.00 0.00 3 6 -0.02 0.06 0.01 -0.02 0.03 0.00 -0.00 -0.01 -0.00 4 6 0.07 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 6 6 0.02 -0.08 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 7 6 0.03 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 8 6 -0.10 0.02 -0.01 -0.04 0.01 -0.00 0.01 -0.00 0.00 9 1 0.42 -0.22 0.01 0.16 -0.08 0.01 -0.02 0.01 -0.00 10 1 0.25 0.15 0.07 0.13 0.08 0.04 -0.00 0.00 -0.00 11 1 -0.03 0.26 0.05 -0.01 0.10 0.02 -0.00 0.01 0.00 12 1 -0.17 0.07 -0.01 -0.05 0.03 -0.00 -0.03 0.01 -0.00 13 1 -0.39 -0.31 -0.11 -0.12 -0.09 -0.02 0.02 0.02 0.00 14 8 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 15 6 0.01 -0.00 0.02 -0.01 -0.02 -0.07 -0.01 0.00 0.01 16 6 -0.06 -0.02 0.03 0.04 0.01 -0.02 -0.00 -0.00 0.02 17 6 0.02 0.01 0.00 0.02 0.01 0.02 -0.03 -0.01 -0.02 18 6 -0.01 -0.00 -0.06 0.01 0.00 0.04 -0.00 -0.00 -0.02 19 6 -0.02 -0.01 0.01 -0.01 -0.00 0.02 0.04 0.01 -0.02 20 6 0.06 0.02 0.01 -0.05 -0.01 -0.01 -0.01 -0.00 0.01 21 1 -0.28 -0.09 -0.13 0.36 0.09 0.15 -0.08 -0.02 -0.02 22 1 -0.09 -0.03 0.06 0.22 0.07 -0.16 -0.10 -0.03 0.10 23 1 0.02 0.01 0.16 -0.03 -0.01 -0.23 0.02 0.00 0.16 24 1 0.10 0.03 0.03 -0.24 -0.07 -0.09 0.17 0.05 0.07 25 1 0.23 0.06 -0.21 -0.28 -0.10 0.25 0.12 0.03 -0.07 26 8 0.00 -0.00 0.00 -0.01 -0.03 -0.02 -0.02 -0.04 -0.03 27 1 0.01 0.00 -0.00 0.04 0.28 -0.19 0.07 0.37 -0.26 28 1 0.16 -0.03 -0.04 0.36 -0.32 0.14 -0.41 -0.47 0.52 58 59 60 A A A Frequencies -- 1481.1413 1487.6758 1524.9704 Red. masses -- 2.1562 2.0584 2.0873 Frc consts -- 2.7869 2.6841 2.8599 IR Inten -- 27.4148 13.2654 2.1780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.02 -0.01 0.04 0.01 -0.00 -0.00 2 6 -0.03 -0.00 -0.01 0.00 -0.00 -0.00 -0.04 -0.00 -0.01 3 6 0.03 -0.15 -0.03 0.01 0.01 0.00 0.13 0.00 0.02 4 6 -0.09 0.06 -0.00 -0.00 -0.01 -0.00 -0.06 -0.09 -0.03 5 6 0.15 0.01 0.02 -0.01 0.01 -0.00 -0.11 0.08 0.00 6 6 0.01 -0.12 -0.02 0.01 0.00 0.00 0.09 0.03 0.02 7 6 -0.14 -0.02 -0.02 0.00 -0.00 -0.00 -0.08 -0.12 -0.04 8 6 0.07 0.07 0.02 -0.01 0.00 -0.00 -0.09 0.09 0.01 9 1 -0.07 0.15 0.02 0.03 -0.02 0.00 0.42 -0.13 0.04 10 1 0.29 0.31 0.11 0.02 0.01 0.00 0.40 0.22 0.11 11 1 -0.09 0.62 0.12 0.01 -0.02 -0.00 0.12 -0.03 0.01 12 1 -0.40 0.26 -0.00 0.04 -0.02 0.00 0.44 -0.15 0.04 13 1 0.05 0.18 0.04 0.00 -0.01 0.01 0.42 0.24 0.10 14 8 0.02 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.00 0.00 -0.01 -0.01 -0.01 -0.16 -0.01 -0.00 0.01 16 6 0.00 0.00 -0.00 0.08 0.03 0.04 -0.00 -0.00 -0.01 17 6 -0.00 -0.00 0.00 -0.12 -0.04 0.03 0.01 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.13 -0.00 -0.00 0.01 19 6 0.00 0.00 -0.00 0.12 0.04 -0.00 0.00 0.00 -0.01 20 6 0.00 0.00 0.00 -0.08 -0.02 0.06 0.01 0.00 0.00 21 1 -0.00 -0.00 0.00 0.17 0.05 0.17 -0.04 -0.01 -0.02 22 1 -0.01 -0.00 0.01 -0.21 -0.07 0.29 -0.02 -0.01 0.01 23 1 0.00 0.00 0.02 0.09 0.02 0.60 -0.01 -0.00 -0.02 24 1 0.00 0.00 0.01 0.32 0.10 0.22 -0.03 -0.01 -0.02 25 1 -0.01 -0.00 0.01 -0.09 -0.03 0.20 -0.01 -0.00 0.00 26 8 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 27 1 -0.00 -0.03 0.02 -0.01 -0.03 0.03 0.00 0.00 -0.00 28 1 -0.00 0.05 -0.04 0.31 0.12 -0.16 -0.08 0.01 0.02 61 62 63 A A A Frequencies -- 1533.7470 1612.7609 1622.6750 Red. masses -- 2.1428 5.1115 5.2184 Frc consts -- 2.9699 7.8332 8.0957 IR Inten -- 6.0465 29.8424 2.5398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 2 6 -0.00 -0.00 -0.00 -0.04 -0.05 -0.02 -0.00 -0.01 -0.01 3 6 0.01 -0.00 0.00 0.05 -0.25 -0.05 0.01 0.00 0.00 4 6 -0.00 -0.01 -0.00 0.06 0.18 0.05 -0.02 -0.00 -0.00 5 6 -0.00 0.01 0.00 0.12 -0.20 -0.02 0.02 -0.01 0.00 6 6 0.01 -0.00 0.00 -0.07 0.34 0.06 -0.01 0.00 -0.00 7 6 -0.01 -0.01 -0.00 0.02 -0.17 -0.03 0.02 0.01 0.00 8 6 -0.00 0.01 0.00 -0.16 0.15 0.01 -0.02 0.00 -0.00 9 1 0.02 -0.00 0.00 0.30 -0.05 0.04 0.02 -0.02 -0.00 10 1 0.02 0.01 0.01 0.16 -0.10 0.00 -0.02 -0.03 -0.01 11 1 0.01 0.01 0.00 0.04 -0.53 -0.11 -0.01 -0.01 -0.00 12 1 0.02 -0.01 0.00 -0.29 -0.04 -0.05 -0.03 0.02 -0.00 13 1 0.03 0.02 0.01 -0.33 -0.08 -0.05 0.00 0.01 0.01 14 8 0.00 0.00 0.00 0.03 0.05 0.02 0.00 0.01 0.00 15 6 0.12 0.04 -0.01 -0.00 -0.00 0.01 -0.03 -0.01 -0.29 16 6 -0.05 -0.01 0.10 0.01 0.00 -0.01 -0.09 -0.03 0.20 17 6 -0.12 -0.04 -0.09 -0.00 -0.00 0.00 -0.07 -0.02 -0.18 18 6 0.10 0.03 -0.00 0.00 0.00 -0.01 0.04 0.01 0.34 19 6 -0.10 -0.03 0.12 -0.00 -0.00 0.01 0.06 0.02 -0.22 20 6 -0.07 -0.02 -0.09 0.00 0.00 -0.00 0.10 0.03 0.17 21 1 0.42 0.12 0.10 0.01 0.00 -0.00 -0.30 -0.09 0.02 22 1 0.39 0.12 -0.28 0.01 0.00 -0.00 -0.26 -0.08 0.02 23 1 0.11 0.03 -0.06 0.00 0.00 0.01 -0.08 -0.02 -0.47 24 1 0.43 0.13 0.12 0.00 -0.00 0.01 0.19 0.06 -0.10 25 1 0.38 0.11 -0.23 -0.01 -0.00 0.01 0.30 0.09 -0.11 26 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 27 1 -0.02 -0.03 0.02 -0.00 -0.01 0.01 0.02 0.03 -0.02 28 1 -0.04 0.01 -0.01 -0.01 0.03 -0.02 0.20 0.05 -0.07 64 65 66 A A A Frequencies -- 1630.4019 1641.2163 1710.7493 Red. masses -- 5.2636 5.2980 11.5068 Frc consts -- 8.2437 8.4081 19.8416 IR Inten -- 72.2955 1.5806 343.1758 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.03 0.01 0.00 -0.04 -0.03 -0.01 2 6 -0.04 -0.07 -0.02 0.01 0.01 0.01 0.25 0.67 0.23 3 6 0.17 0.08 0.04 0.01 0.01 0.00 0.05 -0.12 -0.02 4 6 -0.27 -0.13 -0.07 -0.02 -0.01 -0.00 -0.08 0.01 -0.01 5 6 0.25 -0.01 0.03 0.01 0.00 0.00 0.09 -0.03 0.01 6 6 -0.13 -0.06 -0.03 -0.01 -0.00 -0.00 -0.03 0.04 0.00 7 6 0.27 0.12 0.07 0.02 0.01 0.00 0.05 -0.02 0.00 8 6 -0.26 0.01 -0.04 -0.01 0.00 -0.00 -0.09 0.07 0.00 9 1 0.26 -0.24 -0.01 0.01 -0.01 -0.00 0.14 -0.01 0.01 10 1 -0.26 -0.27 -0.10 -0.02 -0.02 -0.01 0.04 -0.02 0.00 11 1 -0.16 0.04 -0.01 -0.01 0.00 -0.00 -0.02 -0.04 -0.01 12 1 -0.24 0.21 0.01 -0.01 0.01 0.00 -0.09 0.04 -0.00 13 1 0.32 0.29 0.10 0.02 0.02 0.01 0.04 0.10 0.03 14 8 0.01 0.04 0.01 -0.01 -0.01 -0.00 -0.17 -0.44 -0.15 15 6 0.01 0.00 0.02 -0.21 -0.06 0.01 0.02 0.02 -0.01 16 6 -0.01 -0.00 -0.01 0.26 0.08 -0.11 -0.02 -0.01 0.01 17 6 0.02 0.01 0.02 -0.26 -0.08 -0.04 0.01 0.00 0.00 18 6 -0.01 -0.00 -0.02 0.13 0.04 0.00 -0.01 -0.00 0.00 19 6 0.01 0.00 0.01 -0.23 -0.07 0.09 0.01 0.00 -0.00 20 6 -0.02 -0.01 -0.02 0.29 0.09 0.06 -0.02 -0.01 -0.00 21 1 0.04 0.01 0.01 -0.39 -0.11 -0.22 0.02 0.02 0.02 22 1 0.01 0.00 0.01 0.16 0.05 -0.25 -0.01 -0.00 0.01 23 1 -0.00 -0.00 0.04 0.13 0.04 -0.05 -0.01 -0.00 -0.00 24 1 -0.03 -0.01 -0.00 0.26 0.08 0.18 -0.01 -0.00 -0.01 25 1 -0.01 -0.00 -0.01 -0.26 -0.08 0.31 0.02 0.01 -0.02 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 0.01 0.01 0.03 -0.02 -0.00 0.03 -0.03 28 1 -0.08 0.03 0.01 0.04 -0.03 0.02 0.23 -0.17 0.00 67 68 69 A A A Frequencies -- 3086.1090 3156.8193 3162.1856 Red. masses -- 1.0844 1.0874 1.0868 Frc consts -- 6.0852 6.3847 6.4029 IR Inten -- 20.3659 9.8252 4.8415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.07 -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 0.00 -0.00 -0.00 -0.00 13 1 0.02 -0.03 -0.00 0.00 -0.00 -0.00 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 -0.04 -0.01 -0.06 -0.02 -0.00 -0.02 17 6 -0.00 0.00 -0.00 -0.01 -0.00 0.03 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.02 0.00 -0.00 -0.02 -0.01 0.00 19 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.01 0.04 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.06 21 1 -0.00 0.00 0.00 0.04 0.01 -0.11 -0.24 -0.07 0.66 22 1 0.00 0.00 0.00 0.10 0.03 0.13 -0.33 -0.10 -0.45 23 1 0.00 -0.00 0.00 -0.20 -0.06 0.03 0.28 0.08 -0.04 24 1 -0.00 -0.00 0.00 0.15 0.04 -0.40 -0.01 -0.00 0.03 25 1 -0.01 -0.01 -0.02 0.50 0.16 0.67 0.17 0.05 0.23 26 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 27 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.28 0.51 0.81 0.01 0.01 0.02 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3169.7070 3170.3983 3178.7630 Red. masses -- 1.0866 1.0898 1.0937 Frc consts -- 6.4323 6.4542 6.5112 IR Inten -- 0.2063 11.6033 45.8853 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 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.02 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.06 -0.13 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.33 0.43 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 0.68 0.07 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.17 -0.39 -0.11 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.05 0.08 0.01 0.00 -0.00 -0.00 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 -0.02 -0.01 -0.02 -0.01 -0.00 -0.02 17 6 0.00 0.00 -0.00 0.01 0.00 -0.03 0.02 0.01 -0.05 18 6 -0.00 -0.00 0.00 -0.05 -0.02 0.01 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -0.01 -0.04 20 6 -0.00 -0.00 0.00 -0.02 -0.00 0.04 0.01 0.00 -0.03 21 1 0.00 0.00 -0.00 0.18 0.05 -0.49 -0.14 -0.04 0.37 22 1 -0.00 -0.00 -0.00 -0.07 -0.02 -0.09 0.36 0.11 0.48 23 1 0.00 0.00 -0.00 0.63 0.19 -0.10 -0.08 -0.02 0.01 24 1 -0.00 -0.00 0.00 -0.15 -0.04 0.38 -0.22 -0.06 0.59 25 1 0.00 0.00 0.00 0.18 0.06 0.25 0.14 0.04 0.18 26 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3179.3407 3188.5586 3188.7022 Red. masses -- 1.0896 1.0939 1.0973 Frc consts -- 6.4892 6.5525 6.5739 IR Inten -- 12.7076 28.8300 11.7822 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 0.01 0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 5 6 -0.02 -0.05 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.00 6 6 0.01 0.00 0.00 -0.06 -0.01 -0.01 0.01 0.00 0.00 7 6 0.03 -0.05 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 8 6 0.01 0.02 0.00 -0.01 -0.03 -0.01 0.00 0.01 0.00 9 1 -0.09 -0.22 -0.06 0.13 0.30 0.08 -0.03 -0.06 -0.02 10 1 -0.40 0.53 0.05 0.19 -0.26 -0.03 -0.03 0.05 0.00 11 1 -0.12 -0.02 -0.02 0.66 0.06 0.11 -0.13 -0.01 -0.02 12 1 0.25 0.60 0.16 0.18 0.44 0.12 -0.04 -0.09 -0.02 13 1 0.10 -0.13 -0.01 0.13 -0.18 -0.02 -0.03 0.04 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 0.01 0.00 0.01 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.04 18 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.05 -0.02 0.01 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.04 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 21 1 0.00 0.00 -0.00 -0.01 -0.00 0.04 -0.08 -0.02 0.20 22 1 -0.00 -0.00 -0.00 0.06 0.02 0.08 0.29 0.09 0.39 23 1 0.00 0.00 -0.00 0.12 0.04 -0.02 0.60 0.18 -0.09 24 1 0.00 0.00 -0.01 0.03 0.01 -0.09 0.17 0.05 -0.45 25 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.09 -0.03 -0.12 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 -0.01 -0.01 -0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3198.6988 3206.9106 3802.7281 Red. masses -- 1.0934 1.0928 1.0666 Frc consts -- 6.5916 6.6218 9.0878 IR Inten -- 14.5628 5.7007 62.5648 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 -0.01 -0.00 0.05 -0.07 -0.01 -0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 6 6 0.02 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.02 -0.03 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.03 -0.07 -0.02 0.00 0.01 0.00 -0.00 0.00 0.00 9 1 0.34 0.79 0.22 -0.02 -0.05 -0.01 -0.00 -0.00 -0.00 10 1 -0.23 0.31 0.03 0.04 -0.05 -0.01 0.00 -0.00 0.00 11 1 -0.17 -0.02 -0.03 0.10 0.01 0.02 0.00 0.00 -0.00 12 1 -0.02 -0.06 -0.01 0.11 0.26 0.07 0.00 0.00 0.00 13 1 -0.07 0.10 0.01 -0.56 0.76 0.07 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 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.06 27 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.15 0.46 0.87 28 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.01 0.01 ------------------- - 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 -- 1159.646323 7124.859937 7299.104882 X 0.999997 0.002259 0.001236 Y -0.002308 0.999171 0.040653 Z -0.001143 -0.040656 0.999173 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07469 0.01216 0.01187 Rotational constants (GHZ): 1.55629 0.25330 0.24726 Zero-point vibrational energy 585840.4 (Joules/Mol) 140.01922 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 28.23 43.17 66.93 101.91 194.67 (Kelvin) 221.17 298.02 334.26 383.77 461.12 488.97 581.68 591.87 595.17 629.27 685.19 737.13 891.42 909.36 913.49 974.99 1004.19 1023.59 1029.18 1083.38 1150.18 1190.53 1230.72 1232.90 1244.16 1347.97 1377.50 1418.26 1435.23 1445.43 1449.92 1464.05 1465.62 1470.08 1474.48 1507.33 1513.66 1589.75 1591.78 1697.85 1700.85 1723.36 1734.85 1752.81 1760.46 1791.68 1894.96 1912.67 1938.68 1955.56 1975.65 2049.18 2131.03 2140.43 2194.09 2206.72 2320.40 2334.67 2345.78 2361.34 2461.39 4440.22 4541.96 4549.68 4560.50 4561.50 4573.53 4574.36 4587.62 4587.83 4602.21 4614.03 5471.28 Zero-point correction= 0.223135 (Hartree/Particle) Thermal correction to Energy= 0.236611 Thermal correction to Enthalpy= 0.237555 Thermal correction to Gibbs Free Energy= 0.180620 Sum of electronic and zero-point Energies= -691.144842 Sum of electronic and thermal Energies= -691.131366 Sum of electronic and thermal Enthalpies= -691.130422 Sum of electronic and thermal Free Energies= -691.187357 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.475 52.107 119.829 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.467 Vibrational 146.698 46.145 45.404 Vibration 1 0.593 1.986 6.672 Vibration 2 0.594 1.984 5.829 Vibration 3 0.595 1.979 4.960 Vibration 4 0.598 1.968 4.130 Vibration 5 0.613 1.918 2.869 Vibration 6 0.619 1.899 2.626 Vibration 7 0.641 1.830 2.069 Vibration 8 0.653 1.792 1.861 Vibration 9 0.672 1.734 1.617 Vibration 10 0.706 1.634 1.308 Vibration 11 0.720 1.596 1.213 Vibration 12 0.769 1.461 0.947 Vibration 13 0.775 1.446 0.922 Vibration 14 0.777 1.441 0.914 Vibration 15 0.798 1.389 0.835 Vibration 16 0.833 1.303 0.720 Vibration 17 0.867 1.223 0.628 Vibration 18 0.980 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.832991D-83 -83.079360 -191.297295 Total V=0 0.359291D+20 19.555446 45.028079 Vib (Bot) 0.246828D-97 -97.607606 -224.749819 Vib (Bot) 1 0.105580D+02 1.023583 2.356887 Vib (Bot) 2 0.690050D+01 0.838881 1.931594 Vib (Bot) 3 0.444516D+01 0.647887 1.491815 Vib (Bot) 4 0.291156D+01 0.464125 1.068687 Vib (Bot) 5 0.150471D+01 0.177452 0.408598 Vib (Bot) 6 0.131762D+01 0.119791 0.275830 Vib (Bot) 7 0.959965D+00 -0.017745 -0.040859 Vib (Bot) 8 0.846901D+00 -0.072167 -0.166171 Vib (Bot) 9 0.725744D+00 -0.139216 -0.320558 Vib (Bot) 10 0.586363D+00 -0.231834 -0.533817 Vib (Bot) 11 0.546419D+00 -0.262474 -0.604369 Vib (Bot) 12 0.439472D+00 -0.357068 -0.822181 Vib (Bot) 13 0.429641D+00 -0.366894 -0.844805 Vib (Bot) 14 0.426522D+00 -0.370058 -0.852091 Vib (Bot) 15 0.396085D+00 -0.402211 -0.926125 Vib (Bot) 16 0.352322D+00 -0.453061 -1.043211 Vib (Bot) 17 0.317266D+00 -0.498577 -1.148015 Vib (Bot) 18 0.236143D+00 -0.626825 -1.443317 Vib (V=0) 0.106463D+06 5.027200 11.575556 Vib (V=0) 1 0.110699D+02 1.044142 2.404226 Vib (V=0) 2 0.741859D+01 0.870321 2.003989 Vib (V=0) 3 0.497319D+01 0.696635 1.604061 Vib (V=0) 4 0.345418D+01 0.538344 1.239584 Vib (V=0) 5 0.208561D+01 0.319232 0.735059 Vib (V=0) 6 0.190930D+01 0.280875 0.646738 Vib (V=0) 7 0.158237D+01 0.199309 0.458926 Vib (V=0) 8 0.148348D+01 0.171283 0.394394 Vib (V=0) 9 0.138131D+01 0.140291 0.323031 Vib (V=0) 10 0.127060D+01 0.104008 0.239488 Vib (V=0) 11 0.124066D+01 0.093652 0.215642 Vib (V=0) 12 0.116568D+01 0.066581 0.153309 Vib (V=0) 13 0.115924D+01 0.064172 0.147761 Vib (V=0) 14 0.115721D+01 0.063411 0.146009 Vib (V=0) 15 0.113787D+01 0.056094 0.129162 Vib (V=0) 16 0.111166D+01 0.045973 0.105856 Vib (V=0) 17 0.109216D+01 0.038288 0.088161 Vib (V=0) 18 0.105296D+01 0.022411 0.051604 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084215 18.614593 Rotational 0.277991D+07 6.444031 14.837931 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014365 -0.000004249 -0.000001854 2 6 0.000004594 0.000003622 -0.000001461 3 6 -0.000004438 0.000001650 0.000001599 4 6 -0.000000601 -0.000003968 -0.000004566 5 6 0.000001277 0.000000555 -0.000000892 6 6 0.000000773 -0.000002386 0.000000420 7 6 0.000002939 0.000000810 -0.000001733 8 6 0.000003860 -0.000003230 -0.000006986 9 1 -0.000001147 -0.000001652 0.000001772 10 1 0.000000933 -0.000001503 -0.000000380 11 1 0.000001171 -0.000002559 -0.000001133 12 1 -0.000000376 0.000000286 -0.000003507 13 1 0.000004000 0.000002562 0.000002153 14 8 0.000008652 -0.000007707 0.000001256 15 6 0.000016122 -0.000013936 0.000000907 16 6 -0.000002266 0.000008450 0.000005931 17 6 -0.000008074 0.000005856 -0.000001248 18 6 0.000003480 -0.000009640 0.000003526 19 6 -0.000002023 0.000015251 0.000008874 20 6 -0.000013666 0.000000870 -0.000006640 21 1 -0.000007461 0.000004660 0.000005608 22 1 -0.000000487 0.000000140 0.000001864 23 1 -0.000001552 0.000001602 0.000000315 24 1 -0.000000337 0.000000485 0.000001136 25 1 0.000003202 -0.000001154 -0.000003385 26 8 0.000009859 -0.000003158 -0.000001308 27 1 -0.000005359 -0.000001799 0.000000967 28 1 0.000001290 0.000010142 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016122 RMS 0.000005277 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030179 RMS 0.000005244 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 --- 0.00097 0.00237 0.00352 0.00387 0.01481 Eigenvalues --- 0.01547 0.01694 0.01700 0.01738 0.01768 Eigenvalues --- 0.02047 0.02160 0.02317 0.02323 0.02460 Eigenvalues --- 0.02497 0.02654 0.02718 0.02846 0.02850 Eigenvalues --- 0.02864 0.02911 0.03583 0.05157 0.06804 Eigenvalues --- 0.07708 0.10833 0.10855 0.11325 0.11531 Eigenvalues --- 0.11830 0.12072 0.12357 0.12424 0.12739 Eigenvalues --- 0.12873 0.15202 0.17192 0.18096 0.18335 Eigenvalues --- 0.18694 0.19153 0.19277 0.19548 0.19613 Eigenvalues --- 0.19874 0.20154 0.20960 0.25150 0.27510 Eigenvalues --- 0.27830 0.29432 0.31972 0.33079 0.34124 Eigenvalues --- 0.35151 0.35405 0.35524 0.35609 0.35621 Eigenvalues --- 0.35645 0.35779 0.35843 0.35888 0.36599 Eigenvalues --- 0.37420 0.40628 0.41025 0.41075 0.41952 Eigenvalues --- 0.45267 0.45671 0.45755 0.45852 0.50117 Eigenvalues --- 0.50161 0.52016 0.78676 Angle between quadratic step and forces= 81.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00122837 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93068 0.00000 0.00000 0.00000 0.00000 2.93068 R2 2.85886 -0.00000 0.00000 -0.00001 -0.00001 2.85885 R3 2.70743 -0.00000 0.00000 -0.00001 -0.00001 2.70741 R4 2.05957 -0.00000 0.00000 0.00001 0.00001 2.05958 R5 2.82079 -0.00000 0.00000 0.00001 0.00001 2.82080 R6 2.30130 -0.00001 0.00000 -0.00001 -0.00001 2.30129 R7 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R8 2.64861 -0.00000 0.00000 -0.00000 -0.00000 2.64861 R9 2.62663 0.00000 0.00000 0.00001 0.00001 2.62664 R10 2.04284 -0.00000 0.00000 -0.00001 -0.00001 2.04284 R11 2.63000 0.00000 0.00000 0.00001 0.00001 2.63001 R12 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 R13 2.63481 -0.00000 0.00000 -0.00001 -0.00001 2.63480 R14 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R15 2.62012 -0.00000 0.00000 -0.00001 -0.00001 2.62012 R16 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R17 2.04489 0.00000 0.00000 0.00001 0.00001 2.04490 R18 2.63713 -0.00001 0.00000 -0.00004 -0.00004 2.63709 R19 2.63635 0.00002 0.00000 0.00006 0.00006 2.63641 R20 2.62995 0.00000 0.00000 0.00002 0.00002 2.62997 R21 2.05004 0.00000 0.00000 0.00001 0.00001 2.05005 R22 2.62952 -0.00000 0.00000 -0.00003 -0.00003 2.62949 R23 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R24 2.63125 0.00001 0.00000 0.00003 0.00003 2.63128 R25 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R26 2.62898 -0.00001 0.00000 -0.00003 -0.00003 2.62895 R27 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R28 2.04772 0.00001 0.00000 0.00002 0.00002 2.04775 R29 1.82472 0.00000 0.00000 -0.00000 -0.00000 1.82472 A1 1.97292 -0.00001 0.00000 -0.00003 -0.00003 1.97288 A2 1.88685 0.00001 0.00000 0.00010 0.00010 1.88695 A3 1.89143 0.00000 0.00000 -0.00006 -0.00006 1.89137 A4 1.99313 0.00000 0.00000 0.00001 0.00001 1.99314 A5 1.88302 0.00001 0.00000 0.00004 0.00004 1.88306 A6 1.82873 -0.00001 0.00000 -0.00007 -0.00007 1.82866 A7 2.06855 0.00003 0.00000 0.00007 0.00007 2.06862 A8 2.09847 -0.00001 0.00000 0.00001 0.00001 2.09849 A9 2.11579 -0.00002 0.00000 -0.00008 -0.00008 2.11572 A10 2.14358 0.00002 0.00000 0.00008 0.00008 2.14366 A11 2.06239 -0.00002 0.00000 -0.00007 -0.00007 2.06232 A12 2.07720 -0.00000 0.00000 -0.00002 -0.00002 2.07719 A13 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A14 2.10514 0.00001 0.00000 0.00004 0.00004 2.10518 A15 2.07787 -0.00000 0.00000 -0.00004 -0.00004 2.07783 A16 2.09681 0.00000 0.00000 0.00001 0.00001 2.09682 A17 2.09004 -0.00000 0.00000 -0.00002 -0.00002 2.09002 A18 2.09633 0.00000 0.00000 0.00001 0.00001 2.09634 A19 2.09415 -0.00000 0.00000 -0.00001 -0.00001 2.09414 A20 2.09431 0.00000 0.00000 0.00002 0.00002 2.09433 A21 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A22 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A23 2.09587 0.00000 0.00000 0.00002 0.00002 2.09588 A24 2.09376 -0.00000 0.00000 -0.00001 -0.00001 2.09375 A25 2.10459 0.00000 0.00000 0.00002 0.00002 2.10462 A26 2.07349 -0.00000 0.00000 -0.00001 -0.00001 2.07347 A27 2.10510 -0.00000 0.00000 -0.00001 -0.00001 2.10509 A28 2.07760 0.00000 0.00000 0.00003 0.00003 2.07763 A29 2.13211 -0.00000 0.00000 -0.00002 -0.00002 2.13209 A30 2.07344 -0.00000 0.00000 -0.00002 -0.00002 2.07342 A31 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A32 2.08804 0.00000 0.00000 0.00001 0.00001 2.08805 A33 2.08680 -0.00000 0.00000 -0.00001 -0.00001 2.08679 A34 2.09434 0.00000 0.00000 0.00001 0.00001 2.09435 A35 2.09115 -0.00000 0.00000 -0.00002 -0.00002 2.09113 A36 2.09765 -0.00000 0.00000 0.00001 0.00001 2.09766 A37 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 A38 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A39 2.09742 -0.00000 0.00000 -0.00001 -0.00001 2.09742 A40 2.09862 -0.00000 0.00000 -0.00002 -0.00002 2.09860 A41 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A42 2.08899 0.00000 0.00000 0.00001 0.00001 2.08901 A43 2.10427 0.00000 0.00000 0.00002 0.00002 2.10429 A44 2.10381 0.00000 0.00000 0.00004 0.00004 2.10385 A45 2.07510 -0.00001 0.00000 -0.00006 -0.00006 2.07504 A46 1.91235 -0.00001 0.00000 -0.00005 -0.00005 1.91231 D1 2.80215 0.00000 0.00000 0.00145 0.00145 2.80360 D2 -0.36817 0.00000 0.00000 0.00155 0.00155 -0.36661 D3 -1.25707 0.00000 0.00000 0.00151 0.00151 -1.25555 D4 1.85580 0.00000 0.00000 0.00162 0.00162 1.85742 D5 0.71587 -0.00000 0.00000 0.00145 0.00145 0.71732 D6 -2.45445 -0.00000 0.00000 0.00156 0.00156 -2.45289 D7 -1.64506 0.00000 0.00000 -0.00016 -0.00016 -1.64521 D8 1.48661 -0.00000 0.00000 -0.00023 -0.00023 1.48638 D9 2.47124 0.00000 0.00000 -0.00028 -0.00028 2.47097 D10 -0.68028 -0.00000 0.00000 -0.00035 -0.00035 -0.68062 D11 0.44606 0.00000 0.00000 -0.00022 -0.00022 0.44584 D12 -2.70546 0.00000 0.00000 -0.00029 -0.00029 -2.70575 D13 -1.00589 0.00000 0.00000 -0.00048 -0.00048 -1.00637 D14 1.20638 -0.00001 0.00000 -0.00043 -0.00043 1.20595 D15 -3.02030 -0.00000 0.00000 -0.00042 -0.00042 -3.02072 D16 0.04037 -0.00000 0.00000 -0.00175 -0.00175 0.03862 D17 -3.09500 -0.00000 0.00000 -0.00158 -0.00158 -3.09658 D18 -3.07220 -0.00000 0.00000 -0.00186 -0.00186 -3.07406 D19 0.07561 -0.00000 0.00000 -0.00169 -0.00169 0.07392 D20 -3.13493 0.00000 0.00000 0.00023 0.00023 -3.13470 D21 0.02472 0.00000 0.00000 0.00017 0.00017 0.02489 D22 0.00040 0.00000 0.00000 0.00006 0.00006 0.00046 D23 -3.12314 0.00000 0.00000 -0.00000 -0.00000 -3.12314 D24 3.13166 0.00000 0.00000 -0.00010 -0.00010 3.13156 D25 -0.00573 -0.00000 0.00000 -0.00018 -0.00018 -0.00592 D26 -0.00395 0.00000 0.00000 0.00005 0.00005 -0.00390 D27 -3.14135 -0.00000 0.00000 -0.00002 -0.00002 -3.14137 D28 0.00309 -0.00000 0.00000 -0.00011 -0.00011 0.00298 D29 -3.13707 -0.00000 0.00000 -0.00009 -0.00009 -3.13716 D30 3.12691 -0.00000 0.00000 -0.00004 -0.00004 3.12687 D31 -0.01325 -0.00000 0.00000 -0.00002 -0.00002 -0.01328 D32 -0.00306 -0.00000 0.00000 0.00003 0.00003 -0.00303 D33 3.13865 0.00000 0.00000 0.00004 0.00004 3.13870 D34 3.13709 -0.00000 0.00000 0.00001 0.00001 3.13711 D35 -0.00438 -0.00000 0.00000 0.00003 0.00003 -0.00435 D36 -0.00048 0.00000 0.00000 0.00009 0.00009 -0.00040 D37 3.14037 0.00000 0.00000 0.00007 0.00007 3.14044 D38 3.14099 0.00000 0.00000 0.00007 0.00007 3.14107 D39 -0.00134 0.00000 0.00000 0.00006 0.00006 -0.00128 D40 0.00401 -0.00000 0.00000 -0.00013 -0.00013 0.00388 D41 3.14133 0.00000 0.00000 -0.00005 -0.00005 3.14128 D42 -3.13684 -0.00000 0.00000 -0.00012 -0.00012 -3.13696 D43 0.00048 0.00000 0.00000 -0.00004 -0.00004 0.00044 D44 3.12549 -0.00000 0.00000 -0.00010 -0.00010 3.12540 D45 -0.02026 -0.00000 0.00000 -0.00010 -0.00010 -0.02036 D46 -0.00651 -0.00000 0.00000 -0.00003 -0.00003 -0.00654 D47 3.13092 -0.00000 0.00000 -0.00003 -0.00003 3.13089 D48 -3.13061 0.00000 0.00000 0.00008 0.00008 -3.13053 D49 0.01475 0.00000 0.00000 -0.00001 -0.00001 0.01474 D50 0.00108 0.00000 0.00000 0.00001 0.00001 0.00109 D51 -3.13674 -0.00000 0.00000 -0.00008 -0.00008 -3.13683 D52 0.00659 0.00000 0.00000 0.00001 0.00001 0.00660 D53 3.13824 0.00000 0.00000 0.00004 0.00004 3.13828 D54 -3.13084 0.00000 0.00000 0.00002 0.00002 -3.13083 D55 0.00080 0.00000 0.00000 0.00004 0.00004 0.00084 D56 -0.00116 0.00000 0.00000 0.00002 0.00002 -0.00114 D57 3.13502 -0.00000 0.00000 -0.00002 -0.00002 3.13500 D58 -3.13276 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D59 0.00342 -0.00000 0.00000 -0.00005 -0.00005 0.00337 D60 -0.00423 -0.00000 0.00000 -0.00003 -0.00003 -0.00426 D61 3.13886 -0.00000 0.00000 -0.00002 -0.00002 3.13883 D62 -3.14041 0.00000 0.00000 0.00001 0.00001 -3.14040 D63 0.00267 0.00000 0.00000 0.00001 0.00001 0.00269 D64 0.00427 0.00000 0.00000 0.00002 0.00002 0.00429 D65 -3.14103 0.00000 0.00000 0.00011 0.00011 -3.14092 D66 -3.13880 0.00000 0.00000 0.00001 0.00001 -3.13879 D67 -0.00092 0.00000 0.00000 0.00010 0.00010 -0.00082 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006631 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-2.504175D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5128 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4327 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0899 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4927 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2178 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4004 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4016 -DE/DX = 0.0 ! ! R9 R(4,5) 1.39 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3917 -DE/DX = 0.0 ! ! R12 R(5,12) 1.083 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3943 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3865 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3955 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3951 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3917 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0848 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3915 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3924 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3912 -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) 0.9656 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.038 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.1141 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.3674 -DE/DX = 0.0 ! ! A4 A(15,1,26) 114.1986 -DE/DX = 0.0 ! ! A5 A(15,1,28) 107.8916 -DE/DX = 0.0 ! ! A6 A(26,1,28) 104.7744 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.523 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.2345 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.2217 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.8226 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.1624 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.014 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3232 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.6181 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.0508 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1391 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7494 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1114 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9855 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9961 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0183 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9519 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0853 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9628 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5856 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8012 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.6128 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.0396 -DE/DX = 0.0 ! ! A29 A(1,15,20) 122.1597 -DE/DX = 0.0 ! ! A30 A(16,15,20) 118.7983 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.7986 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.6366 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.5643 -DE/DX = 0.0 ! ! A34 A(16,17,18) 119.9976 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.813 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.187 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.5958 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.2303 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1732 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2411 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0675 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.6914 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.5671 -DE/DX = 0.0 ! ! A44 A(15,20,21) 120.5417 -DE/DX = 0.0 ! ! A45 A(19,20,21) 118.8909 -DE/DX = 0.0 ! ! A46 A(1,26,27) 109.5671 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 160.6343 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -21.0053 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -71.9379 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 106.4225 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 41.0991 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -140.5404 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -94.2638 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 85.1632 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 141.5761 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -38.9969 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 25.5448 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -155.0282 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -57.6609 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) 69.0957 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -173.0745 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 2.213 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -177.4212 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -176.1305 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 4.2353 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -179.6049 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 1.426 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.0263 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -178.9428 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 179.4251 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -0.339 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2234 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -179.9875 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.171 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.7458 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.1562 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.7606 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.1736 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.834 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.743 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2495 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.0226 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.9342 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.9698 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.0734 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.2223 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.9821 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.7345 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.0252 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 179.072 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -1.1665 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.3745 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.387 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -179.3659 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 0.8448 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.0625 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.7269 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.3784 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.81 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.3832 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.0484 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.0655 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.6223 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.4949 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1929 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.2439 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.8419 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) -179.9319 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.1539 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.2458 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -179.9614 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.8397 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.0469 -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 0.987692D+00 0.251046D+01 0.837400D+01 x 0.982560D+00 0.249742D+01 0.833049D+01 y -0.894681D-01 -0.227405D+00 -0.758542D+00 z 0.458953D-01 0.116654D+00 0.389116D+00 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 0.229983D+03 0.340800D+02 0.379191D+02 aniso 0.117503D+03 0.174122D+02 0.193736D+02 xx 0.286487D+03 0.424529D+02 0.472353D+02 yx 0.449284D+01 0.665771D+00 0.740770D+00 yy 0.183312D+03 0.271640D+02 0.302241D+02 zx 0.426011D+02 0.631283D+01 0.702397D+01 zy 0.579043D+01 0.858053D+00 0.954713D+00 zz 0.220151D+03 0.326231D+02 0.362981D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04128174 0.44698308 -0.12229487 6 -2.86607681 0.17456510 0.12657408 6 -4.03250817 0.46551488 2.67836711 6 -2.62543338 1.06118686 4.83908576 6 -3.81117278 1.29411839 7.17124441 6 -6.40778101 0.92925509 7.37472523 6 -7.82583086 0.33553763 5.23490089 6 -6.64732839 0.11026186 2.90564889 1 -7.72817453 -0.35022242 1.23193811 1 -9.84657142 0.04883291 5.39018900 1 -7.32673127 1.10682232 9.19562314 1 -2.70720787 1.76317845 8.82949145 1 -0.61102135 1.37711036 4.71441615 8 -4.15769811 -0.21079542 -1.73868144 6 1.07400980 -0.72519913 -2.51656804 6 1.97603956 -3.20217400 -2.44322440 6 2.90777511 -4.36076442 -4.61260011 6 2.96136485 -3.04267445 -6.88727387 6 2.07639732 -0.56628010 -6.97537751 6 1.13517326 0.58145573 -4.80551221 1 0.45624100 2.50988249 -4.92123213 1 2.11585735 0.47513168 -8.73789118 1 3.69584036 -3.93375309 -8.57792379 1 3.60615623 -6.28328231 -4.52003778 1 1.95796808 -4.23560052 -0.67281073 8 0.67179798 3.06076700 0.19510594 1 -0.21834146 4.05929512 -1.04594748 1 0.92171589 -0.50396967 1.47844017 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.987692D+00 0.251046D+01 0.837400D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.987692D+00 0.251046D+01 0.837400D+01 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 0.229983D+03 0.340800D+02 0.379191D+02 aniso 0.117503D+03 0.174122D+02 0.193736D+02 xx 0.214521D+03 0.317887D+02 0.353697D+02 yx -0.116716D+02 -0.172955D+01 -0.192439D+01 yy 0.186852D+03 0.276887D+02 0.308078D+02 zx -0.372731D+02 -0.552331D+01 -0.614551D+01 zy 0.176216D+02 0.261125D+01 0.290541D+01 zz 0.288577D+03 0.427627D+02 0.475799D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\22- Jul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C14H12O2 benzoin E (PCM=ethanol)\\0,1\C,-0.04282491,0 .2424218812,-0.0033131133\C,-0.0077803846,-0.0450170607,1.5202624122\C ,1.3152906445,-0.0677310446,2.2109977439\C,2.520333847,0.2055580939,1. 551958461\C,3.7245845819,0.1620311302,2.244676339\C,3.7404535222,-0.15 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IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 9 hours 32 minutes 29.3 seconds. Elapsed time: 0 days 0 hours 47 minutes 46.4 seconds. File lengths (MBytes): RWF= 667 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 22 00:27:28 2021.